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Risedronic Acid

AlkaPlorer ID: AK092393

Synonym: None

IUPAC Name: (1-hydroxy-1-phosphono-2-pyridin-3-ylethyl)phosphonic acid

Structure

SMILES: O=P(O)(O)C(O)(CC1=CN=CC=C1)P(=O)(O)O

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InChI: InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)

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InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N

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Reference

PubChem CID: 5245

CAS: 105462-24-6

NPASS: NPC315320

COCONUT: CNP0079836.1

Properties Information

Molecule Weight: 283.113

TPSA？: 148.18

MolLogP？: -0.3743999999999999

Number of H-Donors: 5

Number of H-Acceptors: 4

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Aquifex aeolicus (strain VF5) 4-hydroxy-3-methylbut-2-enyl diphosphate reductase IC50 1000000.0 nM 10.1021/ja909664j
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
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
Chikungunya virus Chikungunya virus Activity 86.7 % 10.1016/j.bmc.2023.117239
Chlorocebus sabaeus Vero Infected 0.0 % 10.1021/jm0002578
Dictyostelium discoideum Dictyostelium discoideum IC50 3000.0 nM 10.1021/jm040209d
Dictyostelium discoideum Dictyostelium discoideum IC50 3000.0 nM 10.1021/jm0582625
Dictyostelium discoideum Dictyostelium discoideum IC50 13000.0 nM 10.1021/jm010279+
Dictyostelium discoideum Dictyostelium discoideum IC50 13000.0 nM 10.1021/jm7015792
Entamoeba histolytica Entamoeba histolytica IC50 73500.0 nM 10.1021/jm030084x
Entamoeba histolytica Entamoeba histolytica IC50 74000.0 nM 10.1016/j.bmc.2010.01.068
Escherichia coli Escherichia coli IZ 0.0 mm 10.1021/jm060492b
Homo sapiens 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase Activity 17.4 % 10.1021/acs.jmedchem.0c01762
Homo sapiens 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase Activity 82.7 % 10.1021/acs.jmedchem.0c01762
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 Alpha-1a adrenergic receptor AC50 10000.0 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 nan None None
Homo sapiens Alpha-1d adrenergic receptor Ki nan None 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 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 30000.0 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 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 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 Butyrophilin subfamily 3 member A1 EC50 80.0 nM 10.1021/acs.jmedchem.0c01232
Homo sapiens Calcitonin receptor IC50 nan None None
Homo sapiens Calcitonin receptor Ki nan None None
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 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 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 Inhibition nan % 10.1021/tx300075j
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 Inhibition nan % 10.1021/tx300075j
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C9 IC50 nan None None
Homo sapiens Cytochrome P450 2C9 Inhibition nan % 10.1021/tx300075j
Homo sapiens Cytochrome P450 2C9 Ki nan None None
Homo sapiens Cytochrome P450 2D6 IC50 nan None None
Homo sapiens Cytochrome P450 2D6 Inhibition nan % 10.1021/tx300075j
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 Inhibition nan % 10.1021/tx300075j
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 Dopamine D1 receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 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 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 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 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 Farnesyl diphosphate synthase Activity nan None 10.1021/acs.jmedchem.5b01147
Homo sapiens Farnesyl diphosphate synthase Activity nan None 10.1021/jm900232u
Homo sapiens Farnesyl diphosphate synthase Delta Tm 22.0 degrees C 10.1021/jm500629e
Homo sapiens Farnesyl diphosphate synthase Delta Tm 30.0 degrees C 10.1021/jm500629e
Homo sapiens Farnesyl diphosphate synthase IC50 0.36 nM 10.1021/ml500528x
Homo sapiens Farnesyl diphosphate synthase IC50 3.9 nM 10.1021/acs.jmedchem.1c00410
Homo sapiens Farnesyl diphosphate synthase IC50 5.2 nM 10.1021/jm400946f
Homo sapiens Farnesyl diphosphate synthase IC50 5.7 nM 10.1016/j.bmcl.2008.03.088
Homo sapiens Farnesyl diphosphate synthase IC50 5.7 nM 10.1021/jm7015733
Homo sapiens Farnesyl diphosphate synthase IC50 6.0 nM 10.1016/j.bmcl.2015.04.021
Homo sapiens Farnesyl diphosphate synthase IC50 6.0 nM 10.1021/jm500629e
Homo sapiens Farnesyl diphosphate synthase IC50 10.0 nM 10.1016/j.bmcl.2019.126757
Homo sapiens Farnesyl diphosphate synthase IC50 10.0 nM 10.1021/jm010412y
Homo sapiens Farnesyl diphosphate synthase IC50 10.0 nM 10.1021/jm200587f
Homo sapiens Farnesyl diphosphate synthase IC50 11.0 nM 10.1016/j.bmc.2012.07.019
Homo sapiens Farnesyl diphosphate synthase IC50 11.0 nM 10.1016/j.bmcl.2014.12.089
Homo sapiens Farnesyl diphosphate synthase IC50 11.0 nM 10.1021/jm201657x
Homo sapiens Farnesyl diphosphate synthase IC50 11.0 nM 10.1021/jm400946f
Homo sapiens Farnesyl diphosphate synthase IC50 70.0 nM 10.1016/j.ejmech.2018.08.044
Homo sapiens Farnesyl diphosphate synthase IC50 82.0 nM 10.1021/ml500528x
Homo sapiens Farnesyl diphosphate synthase IC50 169.82 nM 10.1021/jm0302344
Homo sapiens Farnesyl diphosphate synthase IC50 170.0 nM 10.1021/jm0302344
Homo sapiens Farnesyl diphosphate synthase IC50 300.0 nM 10.1016/j.bmcl.2010.07.133
Homo sapiens Farnesyl diphosphate synthase IC50 452.9 nM 10.1021/jm7015733
Homo sapiens Farnesyl diphosphate synthase IC50 860.0 nM 10.1021/jm201657x
Homo sapiens Farnesyl diphosphate synthase Inhibition 57.0 % 10.1021/jm7015792
Homo sapiens Farnesyl diphosphate synthase Inhibition 80.0 % 10.1021/jm201657x
Homo sapiens Farnesyl diphosphate synthase Inhibition 93.5 % 10.1016/j.ejmech.2018.08.044
Homo sapiens Farnesyl diphosphate synthase Inhibition nan % 10.1016/j.bmcl.2014.12.089
Homo sapiens Farnesyl diphosphate synthase Ki 0.36 nM 10.1021/jm7015733
Homo sapiens Farnesyl diphosphate synthase Ki 16.0 nM 10.1021/jm0302344
Homo sapiens Farnesyl diphosphate synthase Ki 82.2 nM 10.1021/jm7015733
Homo sapiens Farnesyl diphosphate synthase Ratio 0.004 None 10.1021/jm500629e
Homo sapiens Farnesyl diphosphate synthase Ratio IC50 2.0 None 10.1021/jm400946f
Homo sapiens Farnesyl diphosphate synthase Ratio IC50 78.0 None 10.1021/jm201657x
Homo sapiens GABA-B receptor 1 AC50 10000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gastric inhibitory polypeptide receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Geranylgeranyl pyrophosphate synthetase IC50 100000.0 nM 10.1021/jm201657x
Homo sapiens Geranylgeranyl pyrophosphate synthetase IC50 350000.0 nM 10.1021/jm010412y
Homo sapiens Geranylgeranyl pyrophosphate synthetase IC50 300000000.0 nM 10.1128/aac.00198-10
Homo sapiens Geranylgeranyl pyrophosphate synthetase IC50 nan None 10.1021/jm900232u
Homo sapiens Geranylgeranyl pyrophosphate synthetase Inhibition 17.0 % 10.1016/j.ejmech.2018.08.044
Homo sapiens Geranylgeranyl pyrophosphate synthetase Inhibition 50.0 % 10.1016/j.bmc.2012.07.019
Homo sapiens Geranylgeranyl pyrophosphate synthetase Inhibition nan % 10.1021/jm400946f
Homo sapiens Geranylgeranyl pyrophosphate synthetase Ki 8300000.0 nM 10.1128/aac.00198-10
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 HepG2 TC50 13.0 mM 10.1128/aac.00198-10
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 HFF IC50 2400.0 nM 10.1021/jm040132t
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 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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -20.04 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -5.96 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 17782.8 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 0.2 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 1.5 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 1.5 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 1.3 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 1.31 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 3.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Fa 0.62 None 10.1021/jm901371v
Homo sapiens Homo sapiens F_fraction 0.62 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 1.01 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.99 None 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 6.3 L.kg-1 10.1021/jm901371v
Homo sapiens Hydroxyapatite Activity 87.0 % 10.1016/j.ejmech.2018.08.044
Homo sapiens Hydroxyapatite Activity nan None 10.1021/jm400946f
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 KB ED50 255.0 uM 10.1021/jm058220g
Homo sapiens KB LD50 249.0 uM 10.1021/jm0102809
Homo sapiens KB LD50 249.0 uM 10.1021/jm030084x
Homo sapiens KB LD50 255.0 uM 10.1021/jm040132t
Homo sapiens KB LD50 822.0 uM 10.1021/jm0582625
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 Liver microsomes Activity nan None 10.1021/tx300075j
Homo sapiens Liver microsomes Stability nan % 10.1021/tx300075j
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 MCF7 IC50 35700.0 nM 10.1021/jm060280e
Homo sapiens MCF7 IC50 248000.0 nM 10.1016/j.bmcl.2020.127635
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 MG-63 Activity nan None 10.1016/j.ejmech.2018.08.044
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 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 NCI-H460 IC50 43700.0 nM 10.1021/jm060280e
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 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 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 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 PC-3 Activity nan None 10.1016/j.ejmech.2018.08.044
Homo sapiens Phosphodiesterase 3A AC50 7141.4 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 Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 RPMI-8226 EC50 13000.0 nM 10.1021/jm400946f
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 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 10000.0 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 10000.0 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 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 AC50 10000.0 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 7 (5-HT7) receptor AC50 10000.0 nM 10.1038/s41467-023-40064-9
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 SF-268 IC50 23300.0 nM 10.1021/jm060280e
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens Sodium channel protein type V alpha subunit 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 Transthyretin Activity 5.7 % 10.1021/acs.jmedchem.1c00823
Homo sapiens Transthyretin Activity 11.0 % 10.1021/acs.jmedchem.1c00823
Homo sapiens Transthyretin Activity 62.0 % 10.1021/acs.jmedchem.1c00823
Homo sapiens Transthyretin Activity 94.0 % 10.1021/acs.jmedchem.1c00823
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 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
Leishmania donovani Farnesyl pyrophosphate synthase IC50 169.82 nM 10.1021/jm0582625
Leishmania donovani Farnesyl pyrophosphate synthase IC50 170.0 nM 10.1021/jm030084x
Leishmania donovani Farnesyl pyrophosphate synthase IC50 170.0 nM 10.1021/jm0582625
Leishmania donovani Farnesyl pyrophosphate synthase Ki 17.0 nM 10.1021/jm040209d
Leishmania donovani Leishmania donovani IC50 2300.0 nM 10.1021/jm0002578
Leishmania major Farnesyl pyrophosphate synthase Ki 16.0 nM 10.1016/j.bmcl.2020.127577
Mus musculus J774.A1 Activity nan None 10.1016/j.ejmech.2018.08.044
Mus musculus MC3T3-E1 Activity nan None 10.1016/j.ejmech.2018.08.044
Mus musculus Mus musculus IC50 300.0 nM 10.1021/jm040209d
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
Mus musculus RAW264.7 Activity nan None 10.1016/j.ejmech.2018.08.044
Mus musculus RAW264.7 Inhibition nan % 10.1016/j.ejmech.2018.08.044
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 berghei Plasmodium berghei Activity 0.09 % 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei Activity 0.5 day 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei Activity 1.0 day 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei Activity 2.0 day 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei Activity 2.5 day 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei Activity 3.0 day 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei Activity 4.0 day 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei Activity 6.0 day 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei Activity 8.0 day 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei Activity nan None 10.1128/aac.00198-10
Plasmodium berghei Plasmodium berghei IC50 16000.0 nM 10.1128/aac.00198-10
Plasmodium falciparum Plasmodium falciparum IC50 1200.0 nM 10.1128/aac.00198-10
Plasmodium falciparum Plasmodium falciparum IC50 1400.0 nM 10.1128/aac.00198-10
Plasmodium falciparum Plasmodium falciparum IC50 123000.0 nM 10.1016/j.bmc.2010.01.068
Plasmodium falciparum Plasmodium falciparum IC50 123000.0 nM 10.1021/jm0002578
Plasmodium falciparum Plasmodium falciparum IC50 123000.0 nM 10.1021/jm030084x
Plasmodium falciparum Plasmodium falciparum IC50 125892.54 nM 10.1021/jm8009074
Plasmodium falciparum Plasmodium falciparum IC50 130000.0 nM 10.1021/jm8009074
Plasmodium falciparum Plasmodium falciparum Potency 16944.1 nM None
Rattus norvegicus 13762 IC50 40000.0 nM 10.1021/jm060280e
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 Cyclooxygenase-1 AC50 30000.0 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 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 Nitric-oxide synthase, brain IC50 nan None None
Rattus norvegicus Nitric-oxide synthase, brain Ki nan None None
Rattus norvegicus Plasma Fu 0.76 None 10.1021/jm901371v
Rattus norvegicus Rattus norvegicus FC 2000.0 None 10.1021/acs.jmedchem.0c01292
Rattus norvegicus Rattus norvegicus Inhibition 44.0 % 10.1016/j.ejmech.2007.07.005
Rattus norvegicus Rattus norvegicus Inhibition 48.0 % 10.1016/j.ejmech.2007.07.005
Rattus norvegicus Rattus norvegicus LED 0.0003 mg kg-1 10.1021/jm7015733
Rattus norvegicus Rattus norvegicus LED 0.0003 mgP kg-1 10.1021/jm010279+
Rattus norvegicus Rattus norvegicus MED 0.0003 mg kg-1 10.1021/jm200587f
Rattus norvegicus Serotonin 1a (5-HT1a) receptor IC50 nan None None
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
Rattus norvegicus Voltage-gated N-type calcium channel alpha-1B subunit AC50 10000.0 nM 10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -4.82 % 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 -0.02 % 10.6019/CHEMBL4495565
Toxoplasma gondii Farnesyl diphosphate synthase IC50 74.0 nM 10.1016/j.bmc.2011.02.037
Toxoplasma gondii Farnesyl diphosphate synthase IC50 74.0 nM 10.1016/j.bmc.2013.11.010
Toxoplasma gondii Farnesyl diphosphate synthase IC50 74.0 nM 10.1016/j.ejmech.2012.12.015
Toxoplasma gondii Toxoplasma gondii EC50 2400.0 nM 10.1021/acs.jmedchem.1c01569
Toxoplasma gondii Toxoplasma gondii ED50 2.4 uM 10.1016/j.bmc.2013.11.010
Toxoplasma gondii Toxoplasma gondii ED50 2.4 uM 10.1016/j.ejmech.2012.12.015
Toxoplasma gondii Toxoplasma gondii IC50 490.0 nM 10.1021/jm0002578
Trypanosoma brucei Trypanosoma brucei IC50 8600.0 nM 10.1021/jm0002578
Trypanosoma brucei Vacuolar-type proton translocating pyrophosphatase 1 IC50 656700.0 nM 10.1021/jm058220g
Trypanosoma brucei Vacuolar-type proton translocating pyrophosphatase 1 TI 0.4 None 10.1021/jm058220g
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 4120.0 nM 10.1021/jm0102809
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 8511.38 nM 10.1021/jm0102809
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 8600.0 nM 10.1021/jm0102809
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition 0.0 % 10.1021/jm0102809
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition 19.3 % 10.1021/jm0102809
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition 23.49 % 10.1021/jm0102809
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition 86.49 % 10.1021/jm0102809
Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition 100.0 % 10.1021/jm0102809
Trypanosoma cruzi Farnesyl diphosphate synthase IC50 27.0 nM 10.1016/j.bmc.2011.02.037
Trypanosoma cruzi Farnesyl diphosphate synthase IC50 27.0 nM 10.1016/j.ejmech.2012.12.015
Trypanosoma cruzi Hexokinase IC50 300000.0 nM 10.1021/jm0582625
Trypanosoma cruzi Hexokinase IC50 301995.17 nM 10.1021/jm0582625
Trypanosoma cruzi Trypanosoma cruzi ED50 55.0 uM 10.1016/j.bmc.2013.11.010
Trypanosoma cruzi Trypanosoma cruzi ED50 55.0 uM 10.1016/j.ejmech.2012.12.015
Trypanosoma cruzi Trypanosoma cruzi IC50 123000.0 nM 10.1021/jm0002578
Trypanosoma cruzi Trypanosoma cruzi IC50 300000.0 nM 10.1016/s0960-894x(01)00057-9
Trypanosoma cruzi Trypanosoma cruzi Inhibition 100.0 % 10.1021/jm0002578
None ADMET Activity 60.0 % 10.1021/jm500629e
None ADMET CL 1.5 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET IC50 31000.0 nM 10.1021/jm0702884
None ADMET log10(%HIA +10) 1.041 None 10.1016/j.ejmech.2010.11.005
None ADMET MRT 70.0 hr 10.1124/dmd.108.020479
None ADMET Ratio 813.0 None 10.1128/aac.00198-10
None ADMET Ratio IC50 0.9 None 10.1021/acs.jmedchem.1c01569
None ADMET Ratio LD50/IC50 2.7 None 10.1021/jm0582625
None ADMET T1/2 200.0 hr 10.1124/dmd.108.020479
None ADMET TI 2.02 None 10.1021/jm030084x
None ADMET TI 3.46 None 10.1021/jm030084x
None ADMET TI 29.0 None 10.1021/jm0102809
None ADMET TI 106.25 None 10.1021/jm040132t
None ADMET Vdss 6.3 L.kg-1 10.1124/dmd.108.020479
None Bone marrow cell Activity nan None 10.1016/j.ejmech.2018.08.044
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 NON-PROTEIN TARGET EC50 10000.0 nM 10.1021/jm201657x
None NON-PROTEIN TARGET EC50 10600.0 nM 10.1021/jm201657x
None NON-PROTEIN TARGET Fu 0.76 None 10.1124/dmd.108.020479
None No relevant target LogP -5.5 None 10.1128/aac.00198-10
None Unchecked EC50 5000.0 nM 10.1021/jm040209d
None Unchecked IC50 27.0 nM 10.1016/j.bmc.2013.11.010
None Unchecked IC50 38.0 nM 10.1073/pnas.0702254104
None Unchecked IC50 90.0 nM 10.1073/pnas.0702254104
None Unchecked IC50 300.0 nM 10.1021/ml500528x
None Unchecked IC50 440.0 nM 10.1021/acs.jmedchem.1c01569
None Unchecked IC50 590.0 nM 10.1021/jm8009074
None Unchecked IC50 630.96 nM 10.1021/jm8009074
None Unchecked IC50 6165.95 nM 10.1021/jm0303709
None Unchecked IC50 6200.0 nM 10.1021/jm0303709
None Unchecked IC50 6900.0 nM 10.1021/jm0303709
None Unchecked IC50 6918.31 nM 10.1021/jm0303709
None Unchecked IC50 110000.0 nM 10.1128/aac.00198-10
None Unchecked IC50 660000.0 nM 10.1073/pnas.0702254104
None Unchecked IC50 1000000.0 nM 10.1016/j.bmcl.2012.11.089
None Unchecked IC50 1100000.0 nM 10.1128/aac.00198-10
None Unchecked IC50 1700000.0 nM 10.1128/aac.00198-10
None Unchecked IC50 3000000.0 nM 10.1021/jm030084x
None Unchecked IC50 1584893192461.11 nM 10.1073/pnas.0702254104
None Unchecked IC50 nan None 10.1021/jm900232u
None Unchecked IC50 nan None None
None Unchecked Ki 13000.0 nM 10.1128/aac.00198-10
None Unchecked Ki 24000.0 nM 10.1128/aac.00198-10
None Unchecked Ki 48000.0 nM 10.1128/aac.00198-10
None Unchecked Ki nan None None
None Unchecked LED 12.0 uM 10.1021/jm900232u
None Unchecked MED 12.0 uM 10.1021/jm0702884
None Unchecked TIME 0.1662 hr 10.1021/jm0702884

Metabolism Information