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Atenolol

AlkaPlorer ID: AK319897

Synonym: None

IUPAC Name: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide

Structure

SMILES: CC(C)NCC(O)COC1=CC=C(CC(=N)O)C=C1

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InChI: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)

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InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N

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Reference

PubChem CID: 2249

CAS: 29122-68-7

NPASS: NPC307123

COCONUT: CNP0283177.4

Properties Information

Molecule Weight: 266.341

TPSA？: 85.57000000000001

MolLogP？: 1.5020699999999996

Number of H-Donors: 4

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 19.94 % 10.6019/CHEMBL4513141
Bos mutus Dipeptidyl peptidase 3 IC50 375000.0 nM 10.1007/s00044-010-9454-7
Bos mutus Dipeptidyl peptidase 3 Inhibition 70.0 % 10.1007/s00044-010-9454-7
Bos mutus Dipeptidyl peptidase 3 Inhibition nan % 10.1007/s00044-010-9454-7
Bos mutus Dipeptidyl peptidase 3 Ki 185000.0 nM 10.1007/s00044-010-9454-7
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Canavalia ensiformis Urease IC50 64360.0 nM 10.1016/j.ejmech.2022.114273
Candida albicans Candida albicans Inhibition 3.26 % 10.6019/CHEMBL4513141
Canis lupus familiaris Beta-2 adrenergic receptor ED50 2.13 mg.kg-1 10.1021/jm00365a005
Canis lupus familiaris Beta-2 adrenergic receptor ED50 2.13 mg.kg-1 10.1021/jm00370a012
Canis lupus familiaris MDCK logPapp -7.04 None 10.1021/jm901846t
Canis lupus familiaris MDCK Papp 0.12 10'-6 cm/s 10.1016/j.ejmech.2015.10.040
Canis lupus familiaris MDCK Papp 0.23 10'-6 cm/s 10.1016/j.ejmech.2015.10.040
Canis lupus familiaris MDCK Papp 0.25 10'6cm/s 10.1016/j.bmcl.2011.05.058
Canis lupus familiaris MDCK Ratio nan None 10.1016/j.ejmech.2015.10.040
Cavia porcellus Beta-1 adrenergic receptor Intrinsic activity 0.0 None 10.1021/jm00208a015
Cavia porcellus Beta-1 adrenergic receptor Kd 23.99 nM 10.1021/jm00156a028
Cavia porcellus Beta-1 adrenergic receptor Kd 23.99 nM 10.1021/jm00361a004
Cavia porcellus Beta-1 adrenergic receptor Kd 43.65 nM 10.1021/jm00208a015
Cavia porcellus Beta-1 adrenergic receptor Kd 158.49 nM 10.1021/jm00103a004
Cavia porcellus Beta-2 adrenergic receptor Intrinsic activity 0.0 None 10.1021/jm00208a015
Cavia porcellus Beta-2 adrenergic receptor Kd 1174.9 nM 10.1021/jm00156a028
Cavia porcellus Beta-2 adrenergic receptor Kd 1174.9 nM 10.1021/jm00361a004
Cavia porcellus Beta-2 adrenergic receptor Kd 1258.93 nM 10.1021/jm00208a015
Cavia porcellus Leukotriene C4 synthase IC50 nan None None
Cavia porcellus Leukotriene C4 synthase Ki nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor IC50 nan None None
Cavia porcellus Serotonin 4 (5-HT4) receptor Ki nan None None
Cryptococcus neoformans Cryptococcus neoformans Inhibition 1.62 % 10.6019/CHEMBL4513141
Cryptosporidium parvum Cryptosporidium parvum IC50 nan None 10.1016/j.bmc.2010.01.068
Entamoeba histolytica Entamoeba histolytica IC50 nan None 10.1016/j.bmc.2010.01.068
Escherichia coli Escherichia coli Inhibition 2.4 % 10.6019/CHEMBL4513141
Homo sapiens A-375 IC50 100000.0 nM 10.1016/j.bmc.2020.115404
Homo sapiens A-375 Inhibition 8.6 % 10.1016/j.bmc.2020.115404
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
Homo sapiens Adrenergic receptor alpha-1 IC50 230.0 nM 10.1016/j.bmc.2013.03.016
Homo sapiens Adrenergic receptor beta Activity 4.14 None 10.1016/S0960-894X(97)00046-2
Homo sapiens Adrenergic receptor beta ISA nan None 10.1021/jm00119a004
Homo sapiens Adrenergic receptor beta; ADRB1 & ADRB2 Ratio 49.0 None 10.1021/jm00156a028
Homo sapiens Adrenergic receptor beta; ADRB1 & ADRB2 Ratio 49.0 None 10.1021/jm00361a004
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1d adrenergic receptor IC50 nan None None
Homo sapiens Alpha-1d adrenergic receptor Ki nan None None
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2b adrenergic receptor Ki nan None None
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor IC50 nan None None
Homo sapiens Alpha-2c adrenergic receptor Ki nan None None
Homo sapiens Angiotensin II type 2 (AT-2) receptor IC50 nan None None
Homo sapiens Angiotensin II type 2 (AT-2) receptor Ki nan None None
Homo sapiens Beta-1 adrenergic receptor AC50 677.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor IC50 1.77 nM 10.1021/jm058018d
Homo sapiens Beta-1 adrenergic receptor IC50 210.0 nM 10.1016/j.bmc.2016.03.006
Homo sapiens Beta-1 adrenergic receptor IC50 210.0 nM 10.1016/j.bmc.2016.11.014
Homo sapiens Beta-1 adrenergic receptor IC50 260.0 nM 10.1016/j.ejmech.2013.01.044
Homo sapiens Beta-1 adrenergic receptor IC50 600.0 nM 10.1021/jm8007618
Homo sapiens Beta-1 adrenergic receptor IC50 1313.0 nM None
Homo sapiens Beta-1 adrenergic receptor IC50 1640.0 nM 10.1016/j.bmc.2010.07.034
Homo sapiens Beta-1 adrenergic receptor IC50 1740.0 nM 10.1021/jm701575k
Homo sapiens Beta-1 adrenergic receptor Ki 150.0 nM 10.1016/j.ejmech.2013.01.044
Homo sapiens Beta-1 adrenergic receptor Ki 170.0 nM 10.1021/jm2006782
Homo sapiens Beta-1 adrenergic receptor Ki 430.0 nM 10.1021/jm8007618
Homo sapiens Beta-1 adrenergic receptor Ki 758.0 nM None
Homo sapiens Beta-1 adrenergic receptor Ki 1513.56 nM 10.1021/acs.jmedchem.8b00625
Homo sapiens Beta-1 adrenergic receptor Selectivity nan None 10.1021/jm00119a004
Homo sapiens Beta-2 adrenergic receptor AC50 4986.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor IC50 14634.0 nM None
Homo sapiens Beta-2 adrenergic receptor Kd 260.0 nM 10.1021/acs.jmedchem.6b00358
Homo sapiens Beta-2 adrenergic receptor Kd 1200.0 nM 10.1021/acs.jmedchem.6b00358
Homo sapiens Beta-2 adrenergic receptor Ki 9549.93 nM 10.1021/acs.jmedchem.8b00625
Homo sapiens Beta-2 adrenergic receptor Ki 10061.0 nM None
Homo sapiens Beta-2 adrenergic receptor log K 0.7 None 10.1021/acs.jmedchem.6b00358
Homo sapiens Beta-2 adrenergic receptor Selectivity nan None 10.1021/jm00119a004
Homo sapiens Beta-3 adrenergic receptor IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bile salt export pump AC50 300000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens Caco-2 logPapp -6.44 None 10.1016/j.bmc.2009.08.022
Homo sapiens Caco-2 logPapp -5.92 None 10.1016/j.bmc.2011.03.011
Homo sapiens Caco-2 Papp 0.1 10'-6 cm/s 10.1021/jm8006917
Homo sapiens Caco-2 Papp 0.1 ucm/s 10.1021/jm060055x
Homo sapiens Caco-2 Papp 0.3 10'-6 cm/s 10.1016/j.bmcl.2008.08.094
Homo sapiens Caco-2 Papp 0.4 10'-6 cm/s 10.1016/j.bmcl.2008.05.083
Homo sapiens Caco-2 Papp 0.4 10'-6 cm/s 10.1016/j.bmcl.2008.07.014
Homo sapiens Caco-2 Papp 0.4 10'-6 cm/s 10.1016/j.bmcl.2008.08.017
Homo sapiens Caco-2 Papp 0.4 10^-6 cm/s 10.1016/j.bmcl.2008.02.072
Homo sapiens Caco-2 Papp 0.4 10^-6 cm/s 10.1016/j.bmcl.2008.04.005
Homo sapiens Caco-2 Papp 0.4 10^-6 cm/s 10.1016/j.bmcl.2008.04.066
Homo sapiens Caco-2 Papp 0.41 10'-6 cm/s 10.1016/j.bmcl.2009.09.021
Homo sapiens Caco-2 Papp 0.43 ucm/s 10.1016/j.bmc.2012.11.041
Homo sapiens Caco-2 Papp 0.7 ucm/s 10.1016/j.bmc.2013.09.004
Homo sapiens Caco-2 Papp 1.01 ucm/s 10.1016/j.ejmech.2012.03.014
Homo sapiens Caco-2 Papp 1.2 10'-6 cm/s 10.1021/jm901021k
Homo sapiens Caco-2 Papp 1.3 10'-6cm/s 10.1021/jm901846t
Homo sapiens Caco-2 Papp 1.77 ucm/s 10.1016/j.ejmech.2012.03.014
Homo sapiens Caco-2 Papp 4.1 10'-5 cm/s 10.1016/j.bmcl.2011.06.034
Homo sapiens Caco-2 Papp 6.1 10'-5 cm/s 10.1016/j.bmcl.2011.06.034
Homo sapiens Caco-2 Papp 8.5 10^6cm/s 10.1021/jm701093y
Homo sapiens Caco-2 permeability nan None 10.1016/j.bmc.2011.03.011
Homo sapiens Caco-2 Ratio 0.57 None 10.1016/j.ejmech.2012.03.014
Homo sapiens Caco-2 Ratio 1.49 None 10.1016/j.bmcl.2011.06.034
Homo sapiens Caco-2 Ratio 1.75 None 10.1016/j.ejmech.2012.03.014
Homo sapiens Caco-2 Ratio 3.7 None 10.1016/j.bmc.2015.08.014
Homo sapiens Caco-2 Ratio 3.7 None 10.1016/j.ejmech.2015.08.042
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Cannabinoid CB1 receptor AC50 25999.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor IC50 nan None None
Homo sapiens Cannabinoid CB1 receptor Ki nan None None
Homo sapiens Carbonic anhydrase II IC50 nan None None
Homo sapiens Carbonic anhydrase II Ki nan None None
Homo sapiens Caspase-1 IC50 nan None None
Homo sapiens Caspase-1 Ki nan None None
Homo sapiens Cathepsin G IC50 nan None None
Homo sapiens Cathepsin G Ki nan None None
Homo sapiens C-C chemokine receptor type 2 IC50 nan None None
Homo sapiens C-C chemokine receptor type 2 Ki nan None None
Homo sapiens C-C chemokine receptor type 4 IC50 nan None None
Homo sapiens C-C chemokine receptor type 4 Ki nan None None
Homo sapiens C-C chemokine receptor type 5 IC50 nan None None
Homo sapiens C-C chemokine receptor type 5 Ki nan None None
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 IC50 nan None None
Homo sapiens Cyclooxygenase-2 Ki nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 IC50 nan None None
Homo sapiens Cysteinyl leukotriene receptor 1 Ki nan None None
Homo sapiens Cytochrome P450 1A2 IC50 nan None None
Homo sapiens Cytochrome P450 1A2 Ki nan None None
Homo sapiens Cytochrome P450 2A6 IC50 nan None None
Homo sapiens Cytochrome P450 2A6 Ki nan None None
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Ki nan None None
Homo sapiens Cytochrome P450 2E1 IC50 nan None None
Homo sapiens Cytochrome P450 2E1 Ki nan None None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens DNA polymerase iota Potency 89125.1 nM None
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor IC50 nan None None
Homo sapiens Dopamine D1 receptor Ki nan None None
Homo sapiens Dopamine D1 receptor Potency 163.6 nM None
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor IC50 nan None None
Homo sapiens Dopamine D2 receptor Ki nan None None
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor IC50 nan None None
Homo sapiens Dopamine D3 receptor Ki nan None None
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter IC50 nan None None
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Endothelin receptor ET-A IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Epidermal growth factor receptor erbB1 IC50 nan None None
Homo sapiens Epidermal growth factor receptor erbB1 Ki nan None None
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha IC50 nan None None
Homo sapiens Estrogen receptor alpha Ki nan None None
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Geminin Potency 3162.3 nM None
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -25.72 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 4.66 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 8.69 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 11.74 % 10.6019/CHEMBL4808148
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens % absorbed 50.0 % 10.1021/jm001020e
Homo sapiens Homo sapiens Absorption 54.0 % 10.1021/jm970530e
Homo sapiens Homo sapiens Absorption 54.0 % 10.1021/jm980527a
Homo sapiens Homo sapiens Activity 0.5 % 10.1016/j.ejmech.2009.11.034
Homo sapiens Homo sapiens CL 0.03 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 2.5 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 2.5 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 2.5 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 2.5 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 4.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens F 50.0 % 10.1021/jm901846t
Homo sapiens Homo sapiens Fa 0.5 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fa 54.0 % 10.1021/jm991156g
Homo sapiens Homo sapiens FA 54.0 % 10.1021/jm000942e
Homo sapiens Homo sapiens FA 54.0 None 10.1021/jm001101a
Homo sapiens Homo sapiens F_fraction 0.5 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 1.0 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 1.0 None 10.1021/jm901371v
Homo sapiens Homo sapiens Pc 1.02e-06 cm s-1 10.1021/jm980313t
Homo sapiens Homo sapiens Pc 1000000.0 cm s-1 10.1021/jm001101a
Homo sapiens Homo sapiens Peff 0.2 None 10.1021/jm9810102
Homo sapiens Homo sapiens Ratio 1.0 None 10.1021/jm001101a
Homo sapiens Homo sapiens Vdss 0.93 L.kg-1 10.1016/j.ejmech.2009.06.004
Homo sapiens Homo sapiens Vdss 0.95 L.kg-1 10.1021/jm901371v
Homo sapiens Interleukin-8 receptor A IC50 nan None None
Homo sapiens Interleukin-8 receptor A Ki nan None None
Homo sapiens Interleukin-8 receptor B IC50 nan None None
Homo sapiens Interleukin-8 receptor B Ki nan None None
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Kappa opioid receptor IC50 nan None None
Homo sapiens Kappa opioid receptor Ki nan None None
Homo sapiens Leukocyte common antigen IC50 nan None None
Homo sapiens Leukocyte common antigen Ki nan None None
Homo sapiens Leukocyte elastase IC50 nan None None
Homo sapiens Leukocyte elastase Ki nan None None
Homo sapiens MAP kinase ERK1 IC50 nan None None
Homo sapiens MAP kinase ERK1 Ki nan None None
Homo sapiens MAP kinase ERK2 IC50 nan None None
Homo sapiens MAP kinase ERK2 Ki nan None None
Homo sapiens MAP kinase p38 alpha IC50 nan None None
Homo sapiens MAP kinase p38 alpha Ki nan None None
Homo sapiens Matrix metalloproteinase-1 IC50 nan None None
Homo sapiens Matrix metalloproteinase-1 Ki nan None None
Homo sapiens Matrix metalloproteinase 9 IC50 nan None None
Homo sapiens Matrix metalloproteinase 9 Ki nan None None
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
Homo sapiens Melanocortin receptor 4 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 4 IC50 nan None None
Homo sapiens Melanocortin receptor 4 Ki nan None None
Homo sapiens Melanocortin receptor 5 IC50 nan None None
Homo sapiens Melanocortin receptor 5 Ki nan None None
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug resistance-associated protein 4 IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M1 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M3 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M4 Ki nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M5 Ki nan None None
Homo sapiens Neurokinin 1 receptor IC50 nan None None
Homo sapiens Neurokinin 1 receptor Ki nan None None
Homo sapiens Neurokinin 2 receptor IC50 nan None None
Homo sapiens Neurokinin 2 receptor Ki nan None None
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 1 Ki nan None None
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens Nuclear receptor subfamily 2 group E member 1 EC50 nan None 10.1021/acs.jmedchem.1c00733
Homo sapiens P-glycoprotein 1 Activity nan None 10.1016/s0024-3205(01)01494-1
Homo sapiens P-glycoprotein 1 Activity nan None 10.1023/a:1025032511040
Homo sapiens P-glycoprotein 1 Papp 0.95 10'-6 cm/s 10.1016/j.ejmech.2015.10.040
Homo sapiens P-glycoprotein 1 Papp 1.25 10'-6 cm/s 10.1016/j.ejmech.2015.10.040
Homo sapiens P-glycoprotein 1 Ratio 0.76 None 10.1016/j.ejmech.2015.10.040
Homo sapiens P-glycoprotein 1 Ratio 1.987 None 10.1021/acs.jmedchem.0c02011
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 5A IC50 nan None None
Homo sapiens Phosphodiesterase 5A Ki nan None None
Homo sapiens Plasma K(p,uu,CSF) 0.54 None 10.1021/jm901036q
Homo sapiens Plasma PPB 7.0 % 10.1021/jm3006806
Homo sapiens Platelet activating factor receptor IC50 nan None None
Homo sapiens Platelet activating factor receptor Ki nan None None
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 5.0 nM None
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Protein kinase C alpha IC50 nan None None
Homo sapiens Protein kinase C alpha Ki nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 IC50 nan None None
Homo sapiens Receptor protein-tyrosine kinase erbB-2 Ki nan None None
Homo sapiens Regulator of G-protein signaling 4 Potency 597.3 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 28183.8 nM None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform IC50 nan None None
Homo sapiens Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform Ki nan None None
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor IC50 nan None None
Homo sapiens Serotonin 2a (5-HT2a) receptor Ki nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor IC50 nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 nan None None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki nan None None
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Serum PPB 4.0 % 10.1021/acs.jmedchem.7b00497
Homo sapiens Serum albumin Log K' 0.48 None 10.1021/jm010960b
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Skin log Kp -8.0 None 10.1016/j.bmc.2007.07.050
Homo sapiens Skin log Pe -1.0 None 10.1016/j.bmcl.2009.11.039
Homo sapiens SK-MEL-28 IC50 100000.0 nM 10.1016/j.bmc.2020.115404
Homo sapiens SK-MEL-28 Inhibition 6.9 % 10.1016/j.bmc.2020.115404
Homo sapiens SK-MEL-5 IC50 100000.0 nM 10.1016/j.bmc.2020.115404
Homo sapiens SK-MEL-5 Inhibition 5.2 % 10.1016/j.bmc.2020.115404
Homo sapiens Solute carrier family 22 member 1 Inhibition -4.6 % 10.1021/jm8003152
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 20.6 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 78.26 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 7.1 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 93.81 % 10.1124/mol.112.084152
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition 6.8 % 10.1021/jm300212s
Homo sapiens T98G Activity nan None 10.1021/acs.jmedchem.1c00733
Homo sapiens T98G Inhibition nan % 10.1021/acs.jmedchem.1c00733
Homo sapiens TAR DNA-binding protein 43 Potency 35481.3 nM None
Homo sapiens Thromboxane A2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosine-protein kinase FYN IC50 nan None None
Homo sapiens Tyrosine-protein kinase FYN Ki nan None None
Homo sapiens Tyrosine-protein kinase LCK IC50 nan None None
Homo sapiens Tyrosine-protein kinase LCK Ki nan None None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 70.8 nM None
Homo sapiens Vascular endothelial growth factor receptor 1 IC50 nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 Ki nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 IC50 nan None None
Homo sapiens Vasoactive intestinal polypeptide receptor 1 Ki nan None None
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Whole blood Retention_time 2.1 min 10.1007/s00044-012-9977-1
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 8.57 % 10.6019/CHEMBL4513141
Leishmania amazonensis Leishmania amazonensis IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania donovani Leishmania donovani IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania infantum Leishmania infantum IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania major Leishmania major IC50 nan None 10.1016/j.bmc.2010.01.068
Leishmania mexicana Leishmania mexicana IC50 nan None 10.1016/j.bmc.2010.01.068
Mus musculus Monoamine oxidase A Activity nan None 10.1021/jm800656v
Mus musculus Monoamine oxidase B Activity nan None 10.1021/jm800656v
Mus musculus Mus musculus Permeability nan None 10.1021/jm990968+
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus Serum PPB 0.0 % 10.1021/acs.jmedchem.7b00497
Oryctolagus cuniculus Angiotensin-converting enzyme IC50 nan None None
Oryctolagus cuniculus Angiotensin-converting enzyme Ki nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase IC50 nan None None
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Ki nan None None
Plasmodium falciparum Plasmodium falciparum IC50 nan None 10.1016/j.bmc.2010.01.068
Pneumocystis carinii Pneumocystis carinii IC50 nan None 10.1016/j.bmc.2010.01.068
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 6.08 % 10.6019/CHEMBL4513141
Rattus norvegicus Adrenergic receptor beta ED30 1000.0 ug kg-1 10.1021/jm00365a005
Rattus norvegicus Adrenergic receptor beta ED30 1000.0 ug kg-1 10.1021/jm00370a012
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1a adrenergic receptor Ki nan None None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 nan None None
Rattus norvegicus Alpha-1b adrenergic receptor Ki nan None None
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Androgen Receptor IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
Rattus norvegicus Beta-1 adrenergic receptor ED50 0.091 mg.kg-1 10.1021/jm00365a005
Rattus norvegicus Beta-1 adrenergic receptor ED50 0.091 mg.kg-1 10.1021/jm00370a012
Rattus norvegicus Brain Fu 0.9 None 10.1124/dmd.110.035998
Rattus norvegicus Brain Kp 2.25 None 10.1124/dmd.110.035998
Rattus norvegicus Brain Vd 2.5 L.kg-1 10.1124/dmd.110.035998
Rattus norvegicus Brain Vdu 2.5 ml 10.1021/jm901036q
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Fatty acid-binding protein, liver Ki 717000.0 nM 10.1021/jm701192w
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glycine receptor IC50 nan None None
Rattus norvegicus Glycine receptor Ki nan None None
Rattus norvegicus Insulin receptor IC50 nan None None
Rattus norvegicus Insulin receptor Ki nan None None
Rattus norvegicus Liver CL 0.65 mL.min-1.g-1 10.1124/dmd.110.036806
Rattus norvegicus Liver CL 0.93 mL.min-1.g-1 10.1124/dmd.110.036806
Rattus norvegicus Liver ERH 0.09 None 10.1124/dmd.110.036806
Rattus norvegicus Liver ERH 0.16 None 10.1124/dmd.110.036806
Rattus norvegicus Liver K 9.3 None 10.1124/dmd.110.036806
Rattus norvegicus Liver K 9.9 None 10.1124/dmd.110.036806
Rattus norvegicus Liver K 11.85 None 10.1124/dmd.110.036806
Rattus norvegicus Liver K 12.51 None 10.1124/dmd.110.036806
Rattus norvegicus Liver MTT 13.12 s 10.1124/dmd.110.036806
Rattus norvegicus Liver MTT 18.63 s 10.1124/dmd.110.036806
Rattus norvegicus Liver permeability 2.6 ml/min 10.1124/dmd.110.036806
Rattus norvegicus Liver permeability 5.91 ml/min 10.1124/dmd.110.036806
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Plasma Cp(f) 1.5 uM 10.1021/jm901036q
Rattus norvegicus Plasma Fu 0.94 None 10.1021/jm901371v
Rattus norvegicus Plasma Fu 1.0 None 10.1021/jm901036q
Rattus norvegicus Plasma K(p,uu,CSF) 0.036 None 10.1021/jm901036q
Rattus norvegicus Plasma logFu 0.91 None 10.1016/j.ejmech.2009.06.004
Rattus norvegicus Rattus norvegicus Activity 63.44 mmHg 10.1016/j.bmc.2008.10.032
Rattus norvegicus Rattus norvegicus Activity 65.24 mmHg 10.1016/j.bmc.2008.10.032
Rattus norvegicus Rattus norvegicus Activity 69.93 mmHg 10.1016/j.bmc.2008.10.032
Rattus norvegicus Rattus norvegicus Activity 79.01 mmHg 10.1016/j.bmc.2008.10.032
Rattus norvegicus Rattus norvegicus Activity nan None 10.1021/ml2001938
Rattus norvegicus Rattus norvegicus ALB 36000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 36300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 37500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 37700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 40700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 265.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 332.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 339.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 354.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 372.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 377.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 34.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 39.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 40.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 41.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 45.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 57.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 60.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 60.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 60.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 67.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 77.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 3.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 4.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 5.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 140.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 160.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 180.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 188.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 104.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 105.17 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 105.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 106.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 107.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 111.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 678.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 720.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 763.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 781.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 830.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 110.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 115.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 120.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 137.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 139.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 149.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 5.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 5.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 5.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 5.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 6.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Diffusion 0.13 % 10.1021/jm00397a008
Rattus norvegicus Rattus norvegicus EOSLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1645.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1660.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1676.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1703.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1723.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1851.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.3 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.55 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 36.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 38.08 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 43.27 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 139000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 143700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 144000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 147000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 149200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 168700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 76.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 82.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 86.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 86.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 87.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 88.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.0 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.03 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.07 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.1 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.37 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.1 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 390300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 390700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 391700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 393500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 398000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 403200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 60.4 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 60.47 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.43 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.48 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.67 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.75 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 1.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 2.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 3.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 10.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 11.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 12.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 13.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 15.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 19.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Permeability 0.36 nM hr-1 cm**-2 10.1021/jm00397a008
Rattus norvegicus Rattus norvegicus PHOS 100.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 105.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 108.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 114.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 114.5 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 114.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1118000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1177000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1202000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1258000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1327500.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1408330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.17 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.45 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.68 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.78 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.93 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 7.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 59300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 60000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 62000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 62500.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 63000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 68700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5540000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5980000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5990000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6050000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6200000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 7060000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 150.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 150.5 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 151.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 152.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 152.83 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 158.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 9750.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 10200.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 11130.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 11800.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 11970.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 15070.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 nan None None
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki 10000.0 nM 10.1021/jm950410b
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Ki nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor IC50 nan None None
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Ki nan None None
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 3.46 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 6.73 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2191 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2303 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.02 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.01 % 10.6019/CHEMBL4495565
Staphylococcus aureus Staphylococcus aureus Inhibition 9.69 % 10.6019/CHEMBL4513141
Toxoplasma gondii Toxoplasma gondii IC50 nan None 10.1016/j.bmc.2010.01.068
Trichomonas vaginalis Trichomonas vaginalis IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma brucei 6-phospho-1-fructokinase Potency 8492.1 nM None
Trypanosoma brucei Trypanosoma brucei IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma brucei brucei Trypanosoma brucei brucei IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 nan None 10.1016/j.bmc.2010.01.068
Trypanosoma cruzi Trypanosoma cruzi IC50 nan None 10.1016/j.bmc.2010.01.068
None ADMET Activity 54.0 % 10.1021/jm048980b
None ADMET Biotransformation nan None 10.1038/s41586-019-1291-3
None ADMET BPR 0.07 None 10.1021/jm901036q
None ADMET CL 2.5 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET delta logD -0.9 None 10.1021/jm0000564
None ADMET Drugabsorption 4.22 % 10.1016/j.ejmech.2020.112492
None ADMET Drug recovery 78.0 % 10.1021/acs.jmedchem.1c00211
None ADMET Drug recovery 85.0 % 10.1021/acs.jmedchem.1c00211
None ADMET Drug recovery 88.0 % 10.1021/acs.jmedchem.1c00211
None ADMET Drug recovery 92.3 % 10.1016/j.ejmech.2022.114311
None ADMET Drug recovery 92.7 % 10.1016/j.ejmech.2022.114311
None ADMET Drug recovery 94.2 % 10.1021/acs.jmedchem.1c01864
None ADMET Drug recovery 94.7 % 10.1016/j.ejmech.2018.07.053
None ADMET Drug recovery 94.8 % 10.1021/acs.jmedchem.1c01864
None ADMET Drug recovery 102.0 % 10.1016/j.ejmech.2018.07.053
None ADMET F 54.0 % None
None ADMET F 79.0 % 10.1021/jm0000564
None ADMET FA 54.0 % 10.1021/jm049711o
None ADMET Fu 0.91 None 10.1021/jm030408h
None ADMET Fu 1.0 None 10.1021/acs.jmedchem.0c02011
None ADMET Kp 0.8 10^-6 cm/s 10.1016/j.bmc.2022.117146
None ADMET K(p,uu,brain) 0.025 None 10.1021/acs.jmedchem.0c02011
None ADMET K(p,uu,brain) 0.026 None 10.1021/jm901036q
None ADMET LD50 84.5 mg.kg-1 10.1016/S0960-894X(97)00046-2
None ADMET LD50 98.7 mg.kg-1 10.1016/S0960-894X(97)00046-2
None ADMET LD50 1993.6 mg.kg-1 10.1016/S0960-894X(97)00046-2
None ADMET LD50 2000.0 mg.kg-1 10.1016/S0960-894X(97)00046-2
None ADMET log10(%HIA +10) 1.785 None 10.1016/j.ejmech.2010.11.005
None ADMET logPapp -0.56 None 10.1016/j.ejmech.2015.04.049
None ADMET Log Pe -4.5 cm s-1 10.1021/jm001020e
None ADMET logP(lung) 0.28 None 10.1016/j.ejmech.2007.04.002
None ADMET MRT 6.3 hr 10.1124/dmd.108.020479
None ADMET Papp 0.013 10^-5cm/s 10.1021/acs.jmedchem.1c00230
None ADMET Papp 0.014 10^-5cm/s 10.1021/acs.jmedchem.1c00230
None ADMET Papp 0.036 10'-6 cm/s 10.1016/j.bmc.2017.09.037
None ADMET Papp 0.1 10'-6 cm/s 10.1021/acs.jmedchem.9b00952
None ADMET Papp 0.12 10'-6 cm/s 10.1016/j.bmc.2017.09.037
None ADMET Papp 0.13 10'-6 cm/s 10.1021/acs.jmedchem.8b00619
None ADMET Papp 0.15 ucm/s 10.1016/j.ejmech.2018.10.061
None ADMET Papp 0.2 10'-6 cm/s 10.1021/acs.jmedchem.9b00952
None ADMET Papp 0.22 10'-6 cm/s 10.1021/acs.jmedchem.7b00179
None ADMET Papp 0.28 10'-6 cm/s 10.1016/j.ejmech.2015.04.049
None ADMET Papp 0.3 ucm/s 10.1016/j.ejmech.2018.10.061
None ADMET Papp 0.31 10'-6 cm/s 10.1016/j.bmc.2017.09.037
None ADMET Papp 0.316 10'-6 cm/s 10.1016/j.ejmech.2018.07.053
None ADMET Papp 0.36 ucm/s 10.1016/j.ejmech.2016.04.052
None ADMET Papp 0.38 10^-6 cm/s 10.1016/j.ejmech.2022.114311
None ADMET Papp 0.39 10'-6 cm/s 10.1021/acs.jmedchem.8b02032
None ADMET Papp 0.4 10^-6 cm/s 10.1016/j.ejmech.2021.113630
None ADMET Papp 0.4 10^-6 cm/s 10.1016/j.ejmech.2022.114118
None ADMET Papp 0.41 ucm/s 10.1021/acs.jmedchem.8b00819
None ADMET Papp 0.42 10'-6 cm/s 10.1016/j.bmc.2017.09.037
None ADMET Papp 0.45 10'-6 cm/s 10.1016/j.ejmech.2019.07.058
None ADMET Papp 0.5 10^-6 cm/s 10.1016/j.ejmech.2021.113630
None ADMET Papp 0.544 ucm/s 10.1016/j.ejmech.2016.04.052
None ADMET Papp 0.56 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 0.58 10'-6 cm/s 10.1021/acs.jmedchem.8b02032
None ADMET Papp 0.65 10^-6 cm/s 10.1021/acs.jmedchem.1c01864
None ADMET Papp 0.67 10^-6 cm/s 10.1021/acs.jmedchem.1c01864
None ADMET Papp 0.71 10^-6 cm/s 10.1021/acs.jmedchem.2c00386
None ADMET Papp 0.721 10'-6 cm/s 10.1016/j.ejmech.2018.07.053
None ADMET Papp 0.9 10^-6 cm/s 10.1016/j.ejmech.2022.114118
None ADMET Papp 1.0 10'-6 cm/s 10.1021/acs.jmedchem.8b00172
None ADMET Papp 1.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 1.01 ucm/s 10.1021/acs.jmedchem.8b00819
None ADMET Papp 1.21 10'-6 cm/s 10.1021/acs.jmedchem.8b00613
None ADMET Papp 1.25 10'-6 cm/s 10.1021/acs.jmedchem.8b00613
None ADMET Papp 1.5 10^-6 cm/s 10.1021/acs.jmedchem.2c00386
None ADMET Papp 5.3 ucm/s 10.1016/j.bmc.2014.06.009
None ADMET Papp 7.91 10'-8cm/s 10.1016/j.bmc.2016.07.019
None ADMET Papp 8.7 10'-6 cm/s 10.1021/acs.jmedchem.6b01647
None ADMET Papp 19.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 36.0 10^-6 cm/s 10.1016/j.ejmech.2022.114311
None ADMET Papp 103.0 cm/s * 10E6 10.1021/jm049711o
None ADMET Papp 590000.0 cm s-1 10.1021/jm001101a
None ADMET Peff 0.5 ucm/s 10.1021/jm201463v
None ADMET Peff 0.78 10'-6 cm/s 10.1016/j.ejmech.2014.09.081
None ADMET Peff 1.0 10'-6 cm/s 10.1016/j.bmcl.2016.05.087
None ADMET Peff 2.8 ucm/s 10.1016/j.bmcl.2015.07.031
None ADMET permeability 0.0 10^-6 cm/s 10.1021/acs.jmedchem.1c00472
None ADMET permeability 0.002 10^6cm/s 10.1021/jm701044r
None ADMET permeability 0.03 10'-6 cm/s 10.1021/jm801292b
None ADMET permeability 0.1 10^-6 cm/s 10.1016/j.ejmech.2020.112492
None ADMET permeability 0.11 10^-6 cm/s 10.1016/j.ejmech.2020.112492
None ADMET permeability 0.12 10'-4 cm/s 10.1021/jm901846t
None ADMET permeability 0.2 ucm/s 10.1016/j.ejmech.2011.12.016
None ADMET permeability 0.22 10^-6 cm/s 10.1016/j.ejmech.2021.113154
None ADMET permeability 0.4 10'-6 cm/s 10.1016/j.ejmech.2011.10.040
None ADMET permeability 0.45 10^-6 cm/s 10.1016/j.ejmech.2021.113428
None ADMET permeability 0.5 10'-6 cm/s 10.1021/acs.jmedchem.7b00746
None ADMET permeability 0.55 10^-6 cm/s 10.1016/j.bmc.2022.116698
None ADMET permeability 0.6 10^-6 cm/s 10.1016/j.ejmech.2020.112492
None ADMET permeability 0.64 10'-6 cm/s 10.1016/j.ejmech.2015.08.057
None ADMET permeability 0.75 10^-6 cm/s 10.1016/j.bmcl.2022.128994
None ADMET permeability 0.78 ucm/s 10.1016/j.bmc.2013.09.050
None ADMET permeability 0.8 10^-6 cm/s 10.1016/j.ejmech.2020.112492
None ADMET permeability 0.8 10^-6 cm/s 10.1016/j.ejmech.2021.113154
None ADMET permeability 0.8 ucm/s 10.1016/j.bmc.2013.09.050
None ADMET permeability 1.02 10'-6 cm/s 10.1016/j.ejmech.2016.09.078
None ADMET permeability 1.02 10^-6 cm/s 10.1016/j.ejmech.2020.112475
None ADMET permeability 1.2 10^-6 cm/s 10.1016/j.ejmech.2021.113554
None ADMET permeability 1.66 10^-6 cm/s 10.1016/j.ejmech.2020.112475
None ADMET permeability 2.7 ucm/s 10.1016/j.ejmech.2012.09.044
None ADMET permeability 2.9 10^-6 cm/s 10.1021/acs.jmedchem.1c00211
None ADMET permeability 5.1 10^-6 cm/s 10.1021/acs.jmedchem.1c00211
None ADMET permeability 6.0 nm/s 10.1016/j.bmcl.2013.02.043
None ADMET permeability 27.5 10^-6 cm/s 10.1021/acs.jmedchem.1c00211
None ADMET permeability nan None 10.1016/j.bmc.2011.05.062
None ADMET permeability nan None 10.1021/acs.jmedchem.1c01942
None ADMET Ratio 0.036 None 10.1021/acs.jmedchem.0c02011
None ADMET Ratio 0.37 None 10.1021/acs.jmedchem.8b00619
None ADMET Ratio 1.0 None 10.1016/j.bmcl.2019.126750
None ADMET Ratio 1.0 None 10.1021/acs.jmedchem.8b00172
None ADMET Ratio 1.03 None 10.1021/acs.jmedchem.8b00613
None ADMET Ratio 1.08 None 10.1021/acs.jmedchem.1c00230
None ADMET Ratio 1.15 None 10.1016/j.bmcl.2019.126750
None ADMET Ratio 1.17 None 10.1016/j.bmcl.2019.126750
None ADMET Ratio 1.2 None 10.1016/j.bmcl.2019.02.010
None ADMET Ratio 1.2 None 10.1016/j.bmcl.2019.126750
None ADMET Ratio 1.3 None 10.1016/j.bmcl.2019.126750
None ADMET Ratio 1.4 None 10.1016/j.bmc.2017.09.037
None ADMET Ratio 1.4 None 10.1016/j.ejmech.2021.113630
None ADMET Ratio 1.47 None 10.1021/acs.jmedchem.8b02032
None ADMET Ratio 1.51 None 10.1016/j.ejmech.2016.04.052
None ADMET Ratio 2.0 None 10.1016/j.ejmech.2022.114118
None ADMET Ratio 2.1 None 10.1021/acs.jmedchem.2c00386
None ADMET Ratio 2.28 None 10.1016/j.ejmech.2018.07.053
None ADMET Ratio 2.45 None 10.1021/acs.jmedchem.8b00819
None ADMET Ratio 8.7 None 10.1016/j.bmc.2017.09.037
None ADMET Ratio 10.0 None 10.1021/acs.jmedchem.1c00211
None ADMET Stability 96.2 % 10.1016/j.bmcl.2010.08.117
None ADMET Stability 96.2 % 10.1016/j.bmcl.2010.12.079
None ADMET Stability 100.8 % 10.1016/j.bmcl.2010.08.117
None ADMET Stability 100.8 % 10.1016/j.bmcl.2010.12.079
None ADMET T1/2 6.1 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.93 L.kg-1 10.1021/jm030408h
None ADMET Vdss 0.95 L.kg-1 10.1124/dmd.108.020479
None Hepatotoxicity Alkaline Phosphatase Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Index Value 0.1 None 10.2174/1570163043334794
None Hepatotoxicity Alkaline Phosphatase Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Active 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Marginal 0.0 None 10.2174/1570163043334794
None Hepatotoxicity Composite Activity - Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Index Value 0.0 None 10.2174/1570163043334794
None Hepatotoxicity GGT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx1000865
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity Hepatotoxicity nan None 10.1124/dmd.110.035113
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity LDH Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Index Value 0.1 None 10.2174/1570163043334794
None Hepatotoxicity LDH Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Index Value 0.5 None 10.2174/1570163043334794
None Hepatotoxicity SGOT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Activity Score nan None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Index Value 0.3 None 10.2174/1570163043334794
None Hepatotoxicity SGPT Increase - Number of Reports 4.0 None 10.2174/1570163043334794
None Liposome Other 24.0 None 10.1021/jm991156g
None Liposome Other 38.0 None 10.1021/jm991156g
None NON-PROTEIN TARGET Anticonvulsant activity nan None 10.1016/s0960-894x(03)00535-3
None NON-PROTEIN TARGET Fu 0.94 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 1.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 10.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET IC50 nan None 10.1016/j.bmc.2010.01.068
None NON-PROTEIN TARGET Papp 2.87 10'-6 cm/s 10.1016/j.bmc.2016.09.004
None No relevant target CLogP -0.11 None 10.1021/jm9810102
None No relevant target Daq 7.9 10'-6cm2/s 10.1021/jm901846t
None No relevant target Fa 99.99 % 10.1039/C9MD00358D
None No relevant target GOF 1.6 None 10.1021/jm9810102
None No relevant target LogD -2.66 None 10.1021/jm0000564
None No relevant target LogD -2.5 None 10.1016/j.bmc.2023.117203
None No relevant target LogD -2.5 None 10.1016/j.bmcl.2009.11.039
None No relevant target LogD -2.5 None 10.1021/jm001020e
None No relevant target LogD -2.19 None 10.1016/j.bmc.2023.117203
None No relevant target LogD -2.14 None 10.1021/jm970530e
None No relevant target LogD -2.04 None 10.1021/jm980313t
None No relevant target LogD -2.0 None 10.1021/jm9810102
None No relevant target LogD -1.15 None 10.1016/j.ejmech.2021.113630
None No relevant target LogD -0.19 None 10.1021/jm8005228
None No relevant target LogD -0.16 None 10.1021/jm8005228
None No relevant target LogD 0.0 None 10.1016/j.bmc.2023.117203
None No relevant target LogD7.4 0.14 None 10.1124/dmd.110.036806
None No relevant target log K 0.42 None 10.1021/jm9003945
None No relevant target log K 0.56 None 10.1021/jm9003945
None No relevant target LogP 0.0 None 10.1016/j.bmc.2023.117203
None No relevant target LogP 0.18 None 10.1021/jm9810102
None No relevant target LogP 0.22 None 10.1021/jm0611105
None No relevant target LogP 0.22 None 10.1021/jm9003945
None No relevant target LogP 0.22 None 10.1021/jm901846t
None No relevant target logPapp -1.55 None 10.1016/j.ejmech.2015.04.049
None No relevant target log Pe -6.38 None 10.1039/C9MD00286C
None No relevant target log Pe nan None 10.1039/C9MD00286C
None No relevant target Log PNalk -1.28 None 10.1021/jm048980b
None No relevant target Papp 0.03 10'-6 cm/s 10.1016/j.ejmech.2015.04.049
None No relevant target Papp 0.84 10'-6 cm/s 10.1016/j.ejmech.2018.12.032
None No relevant target Papp 1.5 10'-6 cm/s 10.1016/j.bmcl.2017.03.060
None No relevant target Peff 0.0 10'-6 cm/s 10.1039/C9MD00358D
None No relevant target Peff 0.16 10'-6 cm/s 10.1039/C9MD00358D
None No relevant target Peff 0.49 10'-6 cm/s 10.1016/j.bmc.2017.10.009
None No relevant target Peff 0.49 10'-6 cm/s 10.1016/j.bmcl.2017.12.030
None No relevant target Peff 0.64 10'-6 cm/s 10.1016/j.bmc.2019.07.001
None No relevant target Peff 0.64 10'-6 cm/s 10.1016/j.ejmech.2018.11.049
None No relevant target Peff 0.78 10'-6 cm/s 10.1016/j.ejmech.2018.12.013
None No relevant target Peff 0.8 10'-6 cm/s 10.1016/j.ejmech.2018.11.049
None No relevant target Peff 0.8 10'-6 cm/s 10.1016/j.ejmech.2018.12.013
None No relevant target Peff 0.91 ucm/s 10.1016/j.ejmech.2018.02.083
None No relevant target Peff 2.5 ucm/s 10.1016/j.ejmech.2018.02.083
None No relevant target permeability 0.0 ucm/s 10.1016/j.ejmech.2018.01.007
None No relevant target permeability 0.1 10'-6 cm/s 10.1021/acs.jnatprod.5b00191
None No relevant target permeability 0.1 ucm/s 10.1016/j.ejmech.2018.01.007
None No relevant target permeability 0.2 ucm/s 10.1021/jm500065f
None No relevant target permeability 0.5 10'-6 cm/s 10.1016/j.ejmech.2017.06.060
None No relevant target permeability 0.5 ucm/s 10.1016/j.ejmech.2018.01.007
None No relevant target permeability 0.68 10'-6 cm/s 10.1016/j.ejmech.2018.02.078
None No relevant target permeability 0.8 10'-6 cm/s 10.1016/j.ejmech.2017.02.042
None No relevant target permeability 0.8 10'-6 cm/s 10.1016/j.ejmech.2017.06.060
None No relevant target permeability 0.8 10'-6 cm/s 10.1021/acs.jnatprod.5b00191
None No relevant target permeability 1.0 10'-6 cm/s 10.1016/j.ejmech.2017.07.058
None No relevant target pKa 7.4 None 10.1016/j.bmc.2023.117203
None No relevant target pKa 9.19 None 10.1021/jm901846t
None No relevant target pKa 9.3 None 10.1021/jm0000564
None No relevant target pKa 9.36 None 10.1016/j.bmc.2023.117203
None No relevant target pKa 9.37 None 10.1016/j.bmc.2023.117203
None No relevant target pKa 9.43 None 10.1016/j.bmc.2023.117203
None No relevant target pKa 9.54 None 10.1007/s11095-013-1232-z
None No relevant target pKa 9.54 None 10.1021/jm9003945
None No relevant target pKa 9.58 None 10.1007/s11095-013-1232-z
None No relevant target pKa 9.6 None 10.1007/s11095-013-1232-z
None No relevant target pKa 9.6 None 10.1016/j.ejmech.2009.06.004
None No relevant target pKa 9.6 None 10.1021/jm030408h
None No relevant target pKa 9.6 None 10.1021/jm980313t
None No relevant target pKa 9.6 None 10.1021/jm9810102
None No relevant target pKa 9.6 None 10.1124/dmd.110.036806
None No relevant target pKa 9.7 None 10.1124/dmd.110.035998
None No relevant target Retention_index -0.48 None 10.1016/j.bmc.2023.117203
None No relevant target solubility nan None 10.1021/acs.jmedchem.8b00613
None Unchecked Activity nan None 10.1021/acs.jmedchem.1c00733
None Unchecked Hepatotoxicity (acute) 2.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked IC50 nan None None
None Unchecked Inhibition nan % 10.1038/nchembio873
None Unchecked Ki nan None None
None Unchecked pKa 17.54 None 10.1016/j.bmc.2023.117203
None Unchecked Selectivity ratio 30.0 None 10.1021/jm00208a015

Metabolism Information