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Escitalopram

AlkaPlorer ID: AK320064

Synonym: None

IUPAC Name: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile

Structure

SMILES: CN(C)CCCC1(C2=CC=C(F)C=C2)OCC2=CC(C#N)=CC=C21

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InChI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3

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InChIKey: WSEQXVZVJXJVFP-UHFFFAOYSA-N

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Reference

PubChem CID: 2771

CAS: 128196-01-0

COCONUT: CNP0351578.2

Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 324.39900000000006

TPSA？: 36.26

MolLogP？: 3.812980000000003

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Canis lupus familiaris Brain Fu 0.057 None 10.1124/dmd.111.038778
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
Homo sapiens Acetylcholinesterase AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Acetylcholinesterase IC50 73300.0 nM 10.1016/j.ejmech.2020.112368
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 Aldehyde dehydrogenase 1A1 Potency 14125.4 nM None
Homo sapiens Alpha-1a adrenergic receptor AC50 1102.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 5258.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 6157.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 14000.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1d adrenergic receptor IC50 3289.0 nM None
Homo sapiens Alpha-1d adrenergic receptor Ki 1617.0 nM None
Homo sapiens Alpha-2a adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 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 10000.0 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 Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Ataxin-2 Potency 35481.3 nM None
Homo sapiens Beta-1 adrenergic receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor IC50 nan None None
Homo sapiens Beta-1 adrenergic receptor Ki nan None None
Homo sapiens Beta-2 adrenergic receptor AC50 10000.0 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 nan None None
Homo sapiens Beta-2 adrenergic receptor Ki nan None None
Homo sapiens Beta-3 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 B1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 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 I Activity 134.0 % 10.1016/s0960-894x(03)00507-9
Homo sapiens Carbonic anhydrase I Activity 148.0 % 10.1016/s0960-894x(03)00507-9
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 Corticotropin releasing factor receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Corticotropin releasing factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-1 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 Cytochrome P450 3A4 Log 1/Km -2.455 None 10.1016/j.bmcl.2005.06.015
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 DG-75 EC50 12589.25 nM 10.1016/j.bmc.2010.11.054
Homo sapiens Dopamine D1 receptor AC50 3916.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 7298.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 10000.0 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 15848.9 nM None
Homo sapiens Dopamine D2 receptor AC50 10000.0 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 1900.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 5053.9 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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D4 receptor IC50 nan None None
Homo sapiens Dopamine D4 receptor Ki nan None None
Homo sapiens Dopamine transporter AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 16540.0 nM 10.1021/jm030384e
Homo sapiens Dopamine transporter Ki 1000000.0 nM 10.1016/j.bmcl.2012.10.089
Homo sapiens Dopamine transporter Ki nan None None
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A IC50 nan None None
Homo sapiens Endothelin receptor ET-A Ki nan None None
Homo sapiens Endothelin receptor ET-B AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor beta IC50 nan None None
Homo sapiens Estrogen receptor beta Ki nan None None
Homo sapiens Gastric inhibitory polypeptide receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucagon 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 HEK293 EC50 468.0 nM 10.1016/j.bmc.2010.11.054
Homo sapiens HEK293 EC50 15848.93 nM 10.1016/j.bmc.2010.11.054
Homo sapiens HEK293 IC50 200000.0 nM 10.1016/j.ejmech.2020.112368
Homo sapiens HEK293 Potency 58.0 nM None
Homo sapiens HERG AC50 2813.0 nM 10.1038/s41467-023-40064-9
Homo sapiens HERG IC50 10.0 nM 10.1021/jm400856t
Homo sapiens HERG IC50 3981.07 nM 10.1016/j.bmc.2008.04.028
Homo sapiens HERG IC50 3981.07 nM 10.1016/j.bmcl.2005.03.080
Homo sapiens HERG IC50 3981.07 nM 10.1016/j.ejmech.2010.11.042
Homo sapiens HERG IC50 3981.07 nM 10.1016/s0960-894x(03)00492-x
Homo sapiens HERG IC50 16675.4 nM None
Homo sapiens HERG Ki 13661.8 nM None
Homo sapiens Histamine H1 receptor AC50 1900.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 2755.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor IC50 3194.0 nM None
Homo sapiens Histamine H1 receptor Ki 371.0 nM None
Homo sapiens Histamine H2 receptor AC50 349.6 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 10000.0 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition 2.51 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 16.63 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 1191.7 nM None
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 70794.6 nM None
Homo sapiens HMG-CoA reductase IC50 nan None None
Homo sapiens HMG-CoA reductase Ki nan None None
Homo sapiens Homo sapiens CL 3.8 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 4.3 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 4.3 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.45 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 0.5 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 7.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Fa 1.0 None 10.1021/jm901371v
Homo sapiens Homo sapiens F_fraction 0.8 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.96 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.83 None 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 12.0 L.kg-1 10.1021/jm901371v
Homo sapiens Hydroxycarboxylic acid receptor 2 AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 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 10000.0 nM 10.1038/s41467-023-40064-9
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 Monoamine transporters; serotonin & dopamine Ratio 10337.0 None 10.1021/jm030384e
Homo sapiens Motilin receptor AC50 10000.0 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 22910.3 nM 10.1038/s41467-023-40064-9
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 12999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 22703.9 nM 10.1038/s41467-023-40064-9
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 4143.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 7927.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 10000.0 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 10000.0 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 AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 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 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 2 IC50 nan None None
Homo sapiens Neuropeptide Y receptor type 2 Ki nan None None
Homo sapiens Neurotensin receptor 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Niemann-Pick C1 protein Potency 20596.2 nM None
Homo sapiens Norepinephrine transporter AC50 5642.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 5800.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter IC50 2196.0 nM None
Homo sapiens Norepinephrine transporter Inhibition 0.24 % 10.1021/jm701602g
Homo sapiens Norepinephrine transporter Ki 2178.0 nM None
Homo sapiens Norepinephrine transporter Ki 6190.0 nM 10.1021/jm030384e
Homo sapiens Norepinephrine transporter Ki 1000000.0 nM 10.1016/j.bmcl.2012.10.089
Homo sapiens P-glycoprotein 1 Activity nan None 10.1124/jpet.102.046532
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4A 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 Platelet activating factor receptor IC50 nan None None
Homo sapiens Platelet activating factor receptor Ki nan None 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 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 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 22874.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor IC50 nan None 10.1016/j.bmc.2013.10.036
Homo sapiens Serotonin 1a (5-HT1a) receptor Ki nan None 10.1021/jm101459g
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 2154.9 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 273.1 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 300.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 678.2 nM 10.1038/s41467-023-40064-9
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 1839.0 nM None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki 1171.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 4100.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor IC50 297.0 nM None
Homo sapiens Serotonin 2c (5-HT2c) receptor Ki 156.0 nM None
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor Ki nan None 10.1021/jm101459g
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 3.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 8.2 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter EC50 8700.0 nM 10.1016/j.bmcl.2016.12.037
Homo sapiens Serotonin transporter IC50 0.902 nM None
Homo sapiens Serotonin transporter IC50 3.0 nM 10.1016/j.ejmech.2020.112368
Homo sapiens Serotonin transporter IC50 5.81 nM 10.1016/j.ejmech.2021.114045
Homo sapiens Serotonin transporter IC50 6.27 nM 10.1016/j.bmc.2018.04.037
Homo sapiens Serotonin transporter IC50 6.7 nM 10.1016/j.bmcl.2016.12.037
Homo sapiens Serotonin transporter IC50 13.41 nM 10.1016/j.bmcl.2020.127027
Homo sapiens Serotonin transporter IC50 19.0 nM 10.1016/j.bmc.2010.11.054
Homo sapiens Serotonin transporter IC50 59.0 nM 10.1016/j.ejmech.2021.113533
Homo sapiens Serotonin transporter IC50 90.0 nM 10.1021/jm4014136
Homo sapiens Serotonin transporter Inhibition 58.4 % 10.1021/jm701602g
Homo sapiens Serotonin transporter Inhibition 89.0 % 10.1016/j.bmc.2010.11.054
Homo sapiens Serotonin transporter Ki 0.479 nM None
Homo sapiens Serotonin transporter Ki 1.6 nM 10.1021/acs.jmedchem.0c01192
Homo sapiens Serotonin transporter Ki 1.6 nM 10.1021/jm030384e
Homo sapiens Serotonin transporter Ki 4.38 nM 10.1016/j.bmc.2008.05.006
Homo sapiens Serotonin transporter Ki 4.38 nM 10.1016/j.bmcl.2008.06.077
Homo sapiens Serotonin transporter Ki 16.0 nM 10.1016/j.bmcl.2012.10.089
Homo sapiens Serotonin transporter Ki 32.8 nM 10.1016/j.bmc.2008.05.006
Homo sapiens Serotonin transporter Ki 32.8 nM 10.1016/j.bmcl.2008.06.077
Homo sapiens SH-SY5Y EC50 25118.86 nM 10.1016/j.bmc.2010.11.054
Homo sapiens SH-SY5Y IC50 200000.0 nM 10.1016/j.ejmech.2020.112368
Homo sapiens Sigma opioid receptor IC50 398.0 nM None
Homo sapiens Sigma opioid receptor Ki 167.0 nM None
Homo sapiens Sodium channel protein type V alpha subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier family 22 member 1 IC50 18800.0 nM 10.1021/jm8003152
Homo sapiens Solute carrier family 22 member 1 Inhibition 52.0 % 10.1021/jm8003152
Homo sapiens Survival motor neuron protein Potency 1122.0 nM None
Homo sapiens Thrombin AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Vascular endothelial growth factor receptor 1 IC50 nan None None
Homo sapiens Vascular endothelial growth factor receptor 1 Ki nan None None
Homo sapiens Vascular endothelial growth factor receptor 2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 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 5.53 min 10.1007/s00044-012-9977-1
Macaca fascicularis Brain Fu 0.061 None 10.1124/dmd.111.038778
Mus musculus Brain Fu 0.06 None 10.1124/dmd.111.038778
Mus musculus Dopamine transporter Ki 10000.0 nM 10.1021/jm00172a018
Mus musculus Mus musculus Activity 0.0 % 10.1016/j.bmc.2007.08.055
Mus musculus Mus musculus Activity 0.318 N 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus Activity 0.381 N 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus Activity 0.398 N 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus Activity 16.67 % 10.1016/j.bmc.2007.08.055
Mus musculus Mus musculus Activity 28.0 % 10.1016/j.bmc.2017.04.046
Mus musculus Mus musculus Activity 32.0 % 10.1016/j.ejmech.2012.11.042
Mus musculus Mus musculus Activity 50.0 % 10.1016/j.bmc.2007.08.055
Mus musculus Mus musculus Activity 51.0 % 10.1016/j.ejmech.2012.11.042
Mus musculus Mus musculus Activity 61.0 % 10.1016/j.ejmech.2012.11.042
Mus musculus Mus musculus Activity 83.33 % 10.1016/j.bmc.2007.08.055
Mus musculus Mus musculus Activity 100.0 % 10.1016/j.bmc.2007.08.055
Mus musculus Mus musculus Activity 1820.1 None 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus Activity 1961.3 None 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus Activity 2053.1 None 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus Activity nan None 10.1016/j.bmc.2007.08.055
Mus musculus Mus musculus Activity nan None 10.1016/j.bmc.2015.11.041
Mus musculus Mus musculus Activity nan None 10.1016/j.bmcl.2019.07.030
Mus musculus Mus musculus Activity nan None 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus Activity nan None 10.1021/jm100481d
Mus musculus Mus musculus Activity nan None 10.1021/jm901818u
Mus musculus Mus musculus ED50 0.29 mg.kg-1 10.1021/jm00172a018
Mus musculus Mus musculus ED50 3.3 umol.kg-1 10.1021/jm00150a012
Mus musculus Mus musculus ED50 51.0 umol.kg-1 10.1021/jm00150a012
Mus musculus Mus musculus ED50 1580.0 umol.kg-1 10.1016/j.bmc.2007.08.055
Mus musculus Mus musculus ED50 13730.0 umol.kg-1 10.1016/j.bmc.2007.08.055
Mus musculus Mus musculus Inhibition nan % 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus MED 2.5 mg kg-1 10.1021/acs.jmedchem.7b00839
Mus musculus Mus musculus MED 5.0 mg kg-1 10.1021/acs.jmedchem.7b00839
Mus musculus Mus musculus MED 20.0 mg kg-1 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus MED nan None 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus MTC 10.0 mg kg-1 10.1021/acs.jmedchem.7b00839
Mus musculus Mus musculus Ratio ED50 0.12 None 10.1016/j.bmc.2007.08.055
Mus musculus Mus musculus TIME 0.02653 hr 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus TIME 0.02861 hr 10.1016/j.ejmech.2015.11.040
Mus musculus Mus musculus TIME 0.04131 hr 10.1016/j.ejmech.2015.11.040
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus Norepinephrine transporter Ki 1000.0 nM 10.1021/jm00172a018
Mus musculus Serotonin transporter Ki 2.9 nM 10.1021/jm00172a018
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 222000.0 nM 10.1016/j.bmc.2010.01.068
Rattus norvegicus Aldose reductase IC50 nan None None
Rattus norvegicus Aldose reductase Ki nan None None
Rattus norvegicus Alpha-1a adrenergic receptor IC50 1756.0 nM None
Rattus norvegicus Alpha-1a adrenergic receptor Ki 711.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor IC50 3288.0 nM None
Rattus norvegicus Alpha-1b adrenergic receptor Ki 1820.0 nM 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 Brain AUC 12500.0 ng.hr.mL-1 10.1124/dmd.112.046391
Rattus norvegicus Brain AUC 12900.0 ng.hr.mL-1 10.1124/dmd.112.046391
Rattus norvegicus Brain Fu 0.03 None 10.1124/dmd.111.038778
Rattus norvegicus Brain Fu 0.05 None 10.1124/dmd.111.038778
Rattus norvegicus Cerebrospinal fluid AUC 401.0 ng.hr.mL-1 10.1124/dmd.112.046391
Rattus norvegicus Cerebrospinal fluid AUC 421.0 ng.hr.mL-1 10.1124/dmd.112.046391
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Dopamine transporter IC50 41000.0 nM 10.1021/jm00150a012
Rattus norvegicus Dopamine transporter Ki 9270.0 nM 10.1021/jm1005034
Rattus norvegicus Dopamine transporter Ki 16540.0 nM 10.1016/j.bmcl.2004.12.014
Rattus norvegicus GABA receptor alpha-1 subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 10000.0 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 Monoamine transporters; Norepinephrine & serotonin Ratio 3869.0 None 10.1016/j.bmcl.2004.12.014
Rattus norvegicus Monoamine transporters; serotonin & dopamine Ratio 10338.0 None 10.1016/j.bmcl.2004.12.014
Rattus norvegicus Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Norepinephrine transporter IC50 8800.0 nM 10.1021/jm00150a012
Rattus norvegicus Norepinephrine transporter Ki 6190.0 nM 10.1016/j.bmcl.2004.12.014
Rattus norvegicus Plasma AUC 930.0 ng.hr.mL-1 10.1124/dmd.112.046391
Rattus norvegicus Plasma AUC 958.0 ng.hr.mL-1 10.1124/dmd.112.046391
Rattus norvegicus Plasma Fu 0.2 None 10.1021/jm901371v
Rattus norvegicus Rattus norvegicus Activity 50.0 % 10.1021/jm300975f
Rattus norvegicus Rattus norvegicus Activity 69.0 % 10.1021/jm300975f
Rattus norvegicus Rattus norvegicus Activity 101.0 % 10.1021/jm300975f
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2015.11.040
Rattus norvegicus Rattus norvegicus ALB 38700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 39300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 40000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 40700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 319.17 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 322.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 365.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 376.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 390.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 433.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 40.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 57.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 59.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 61.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 63.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 72.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 81.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 83.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 85.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 89.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 95.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 102.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BASOLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 1.8 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 93.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 106.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 120.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 123.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 136.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 97.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 98.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 100.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 100.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 101.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 102.5 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 648.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 656.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 696.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 703.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 730.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 825.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 135.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 142.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 263.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 309.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 389.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 410.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 26670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 28000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 28670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 30830000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 31330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 34330000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.1 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.4 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.8 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 3.1 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ED50 0.78 mg.kg-1 10.1021/jm00172a018
Rattus norvegicus Rattus norvegicus ED50 nan None 10.1021/jm300975f
Rattus norvegicus Rattus norvegicus EOS 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 41.83 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 46.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1560.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1586.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1600.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1645.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1793.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1828.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.08 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.6 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 34.8 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.4 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 37.47 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 131300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 134200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 135000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 136300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 136700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 144700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 101.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 119.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 124.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 173.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 214.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 263.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.5 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 11.83 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 12.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 14.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 8545.5 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 8782.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 9065.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 12847.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 13332.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 14553.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 87.83 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 90.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 91.17 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 93.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 93.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 23.98 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.23 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.33 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.3 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.7 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 378700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 379200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 386700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 392700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 394000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 396200.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 62.9 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.3 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 63.9 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.2 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.37 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.93 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MED nan None 10.1016/j.ejmech.2015.11.040
Rattus norvegicus Rattus norvegicus MONO 32.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 96.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 193.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 240.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 322.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 341.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 2.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 2.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 3.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 4.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 5.5 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 6.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 7.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 9.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 424.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 527.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 810.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 868.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 906.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1290.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 95.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 100.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 105.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 105.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 106.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 110.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 979330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1032000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1077500.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1096330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1137000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1141330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.22 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.56 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.68 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.78 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.1 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.13 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 48000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 55000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 57700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 58700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 60000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 60300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5250000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5390000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5400000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5430000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5600000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5960000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.0 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 142.48 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 144.7 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 145.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 145.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 145.75 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 4.8 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 6.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 7.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 8.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 9.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 12.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 9400.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 9730.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 9930.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 13800.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 14230.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 16170.0 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 50118.72 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 Serotonin transporter IC50 1.8 nM 10.1021/jm00150a012
Rattus norvegicus Serotonin transporter IC50 3.0 nM 10.1016/j.bmc.2013.10.036
Rattus norvegicus Serotonin transporter IC50 3.17 nM 10.1016/j.ejmech.2009.07.027
Rattus norvegicus Serotonin transporter IC50 3.9 nM 10.1021/jm101459g
Rattus norvegicus Serotonin transporter Ki 1.5 nM 10.1016/s0960-894x(00)00290-0
Rattus norvegicus Serotonin transporter Ki 1.6 nM 10.1016/j.bmcl.2004.12.014
Rattus norvegicus Serotonin transporter Ki 1.94 nM 10.1021/jm1005034
Rattus norvegicus Sigma intracellular receptor 2 Ki 5410.0 nM 10.1021/acs.jmedchem.0c01192
Rattus norvegicus Sigma opioid receptor Ki 292.0 nM 10.1021/acs.jmedchem.0c01192
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 1000.0 nM None
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Potency 1122.0 nM None
Rattus norvegicus Transporter Ki 5950.0 nM 10.1021/jm1005034
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1C subunit IC50 64500.0 nM 10.1002/jat.2784
Rattus norvegicus Voltage-gated N-type calcium channel alpha-1B subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Saccharomyces cerevisiae Saccharomyces cerevisiae Potency 12995.3 nM None
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 18.83 % 10.6019/CHEMBL4495564
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 -0.01 % 10.6019/CHEMBL4495565
Trypanosoma brucei 6-phospho-1-fructokinase Potency 37933.0 nM None
None ADMET Activity nan None 10.1021/jm201082a
None ADMET Biotransformation nan None 10.1038/s41586-019-1291-3
None ADMET CL 4.3 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 5.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 14.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 36.0 mL.min-1.g-1 10.1021/jm8008663
None ADMET CL 39.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET CL 82.0 mL.min-1.kg-1 10.1002/jps.20373
None ADMET delta logD -0.9 None 10.1021/jm0000564
None ADMET DNAUC 5.88 kg.min/L 10.1080/00498250400028197
None ADMET DNAUC 8.75 kg.min/L 10.1080/00498250400028197
None ADMET DNAUC 9.85 kg.min/L 10.1080/00498250400028197
None ADMET DNAUC 200.0 kg.min/L 10.1080/00498250400028197
None ADMET F 80.0 % 10.1021/jm0000564
None ADMET Fu 0.038 None 10.1124/dmd.111.038778
None ADMET Fu 0.2 None 10.1021/jm030408h
None ADMET MRT 47.0 hr 10.1124/dmd.108.020479
None ADMET PPB 37.06 % 10.6019/CHEMBL3301361
None ADMET PPB 48.85 % 10.6019/CHEMBL3301361
None ADMET PPB 56.3 % 10.6019/CHEMBL3301361
None ADMET PPB 59.66 % 10.6019/CHEMBL3301361
None ADMET Ratio 0.89 None 10.1124/dmd.112.046391
None ADMET Ratio 1.08 None 10.1124/dmd.112.046391
None ADMET T1/2 33.0 hr 10.1124/dmd.108.020479
None ADMET Vdss 10.0 L.kg-1 10.1002/jps.20373
None ADMET Vdss 12.0 L.kg-1 10.1124/dmd.108.020479
None ADMET Vdss 13.0 L.kg-1 10.1021/jm030408h
None ADMET Vdss 14.0 L.kg-1 10.1002/jps.20373
None ADMET Vdss 21.0 mL/min/kg 10.1002/jps.20373
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 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 7.0 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 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 1.0 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 NON-PROTEIN TARGET Fu 0.047 None 10.1124/dmd.111.038778
None NON-PROTEIN TARGET Fu 0.2 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Fu 0.81 None 10.1021/jm401963n
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) 2.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 5.3 % 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 Potency 1495.0 nM None
None NON-PROTEIN TARGET Potency 1677.4 nM None
None NON-PROTEIN TARGET Potency 4727.7 nM None
None No relevant target LogD 0.45 None 10.1021/jm0000564
None No relevant target LogD 1.9 None 10.1021/jm801441s
None No relevant target LogD 1.94 None 10.1021/jm070375w
None No relevant target LogD7.4 1.56 None 10.6019/CHEMBL3301361
None No relevant target log K 1.39 None 10.1016/j.bmcl.2011.10.007
None No relevant target LogP 3.63 None 10.1021/jm801441s
None No relevant target pKa 9.2 None 10.1021/jm0000564
None No relevant target pKa 9.38 None 10.1007/s11095-013-1232-z
None No relevant target pKa 9.38 None 10.1021/jm030408h
None No relevant target pKa 9.5 None 10.1021/jm070524a
None No relevant target pKa 9.7 None 10.1021/jm801441s
None No relevant target pKa 9.72 None 10.1021/jm070375w
None No relevant target Solubility 500000.0 nM 10.1016/j.bmcl.2010.10.068
None Nucleic Acid BPR 13.4 None 10.1124/dmd.112.046391
None Nucleic Acid Ratio 1.21 None 10.1124/dmd.112.046391
None Phospholipidosis Maximum test concentration that did not exhibit cytotoxicity 100.0 uM None
None Phospholipidosis Phospholipidosis nan None 10.1021/ci6004542
None Phospholipidosis Phospholipidosis nan None 10.1021/mp100103e
None Phospholipidosis Phospholipidosis nan None 10.1080/15376510701857262
None Phospholipidosis Phospholipidosis as % of positive control 19.6 % None
None Unchecked Activity 79.9 % 10.1021/jm070524a
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) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 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 1025.0 nM None
None Unchecked IC50 1786.0 nM None
None Unchecked IC50 2641.0 nM None
None Unchecked IC50 nan None None
None Unchecked Ki 996.0 nM None
None Unchecked Ki 1588.0 nM None
None Unchecked Ki 2409.0 nM None
None Unchecked Ki nan None None
None Unchecked Potency 18356.4 nM None
None Unchecked Ratio Ki 3070.0 None 10.1021/jm1005034
None Unchecked Ratio Ki 4780.0 None 10.1021/jm1005034
None Unchecked Selectivity ratio 1300.0 None 10.1016/j.bmcl.2016.12.037

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010373 CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21>>CNC R08346
AKRT010374 CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21>>CNCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 MNXR180682
AKRT010375 CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21>>C[N+](C)(O)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 R08344
AKRT010376 CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21>>N#Cc1ccc2c(c1)COC2(CCC=O)c1ccc(F)cc1 R08346
AKRT010377 CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21>>O=CO MNXR180682