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Letrozole

AlkaPlorer ID: AK098378

Synonym: None

IUPAC Name: 4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

Structure

SMILES: N#CC1=CC=C(C(C2=CC=C(C#N)C=C2)N2C=NC=N2)C=C1

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InChI: InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H

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InChIKey: HPJKCIUCZWXJDR-UHFFFAOYSA-N

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Reference

PubChem CID: 3902

CAS: 112809-51-5

NPASS: NPC52764

COCONUT: CNP0077278

Source

Species Genus Family Order Class Phylum Kingdom Domain
Garcinia mangostana Garcinia Clusiaceae Malpighiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 285.31

TPSA？: 78.29

MolLogP？: 2.65916

Number of H-Donors: 0

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 22.09 % 10.6019/CHEMBL4513141
Bos taurus Progesterone receptor IC50 nan None None
Bos taurus Progesterone receptor Ki nan None None
Candida albicans Candida albicans Inhibition 2.89 % 10.6019/CHEMBL4513141
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 -8.63 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli Inhibition -0.32 % 10.6019/CHEMBL4513141
Homo sapiens Acetylcholinesterase IC50 nan None None
Homo sapiens Acetylcholinesterase Ki nan None None
Homo sapiens Adenosine A1 receptor IC50 nan None None
Homo sapiens Adenosine A1 receptor Ki nan None None
Homo sapiens Adenosine A2a receptor IC50 nan None None
Homo sapiens Adenosine A2a receptor Ki nan None None
Homo sapiens Adenosine A3 receptor IC50 nan None None
Homo sapiens Adenosine A3 receptor Ki nan None None
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 IC50 nan None None
Homo sapiens Alpha-2a adrenergic receptor Ki nan None None
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 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 IC50 nan None None
Homo sapiens Beta-1 adrenergic receptor Ki nan None None
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 IC50 nan None None
Homo sapiens Beta-3 adrenergic receptor Ki nan None None
Homo sapiens Bile salt export pump IC50 133000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bile salt export pump IC50 225000.0 nM 10.1124/dmd.112.047068
Homo sapiens Bradykinin B2 receptor IC50 nan None None
Homo sapiens Bradykinin B2 receptor Ki nan None None
Homo sapiens BT-549 GI50 890.0 nM 10.1016/j.ejmech.2010.09.054
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 nan None 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 nan None 10.1093/toxsci/kft176
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 IC50 nan None None
Homo sapiens Cholecystokinin A receptor Ki nan None None
Homo sapiens Cyclooxygenase-1 IC50 nan None None
Homo sapiens Cyclooxygenase-1 Ki nan None None
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 11B1 IC50 2620.0 nM 10.1021/jm301408t
Homo sapiens Cytochrome P450 11B1 IC50 nan None 10.1039/C2MD20072D
Homo sapiens Cytochrome P450 11B1 Inhibition 16.4 % 10.1039/C2MD20072D
Homo sapiens Cytochrome P450 11B2 IC50 1420.0 nM 10.1021/jm301408t
Homo sapiens Cytochrome P450 11B2 IC50 nan None 10.1039/C2MD20072D
Homo sapiens Cytochrome P450 11B2 Inhibition 25.6 % 10.1039/C2MD20072D
Homo sapiens Cytochrome P450 17A1 Inhibition 6.8 % 10.1039/C2MD20072D
Homo sapiens Cytochrome P450 17A1 Inhibition 7.0 % 10.1021/jm301408t
Homo sapiens Cytochrome P450 19A1 Activity 3.9 % 10.1021/np050513p
Homo sapiens Cytochrome P450 19A1 Activity 7.4 % 10.1021/np8000255
Homo sapiens Cytochrome P450 19A1 Activity 32.0 % 10.1021/jm400377z
Homo sapiens Cytochrome P450 19A1 IC50 0.7 nM 10.1016/j.ejmech.2022.114569
Homo sapiens Cytochrome P450 19A1 IC50 0.7 nM 10.1039/d2md00352j
Homo sapiens Cytochrome P450 19A1 IC50 0.89 nM 10.1021/acs.jmedchem.5b00386
Homo sapiens Cytochrome P450 19A1 IC50 0.89 nM 10.1021/jm800168s
Homo sapiens Cytochrome P450 19A1 IC50 0.89 nM 10.1021/jm901705h
Homo sapiens Cytochrome P450 19A1 IC50 1.0 nM 10.1016/j.bmcl.2012.01.076
Homo sapiens Cytochrome P450 19A1 IC50 1.0 nM 10.1021/acs.jnatprod.0c01292
Homo sapiens Cytochrome P450 19A1 IC50 1.1 nM 10.1039/C3MD00166K
Homo sapiens Cytochrome P450 19A1 IC50 1.9 nM 10.1016/j.bmc.2019.08.001
Homo sapiens Cytochrome P450 19A1 IC50 1.9 nM 10.1016/j.ejmech.2017.10.057
Homo sapiens Cytochrome P450 19A1 IC50 1.9 nM 10.1016/j.ejmech.2019.111815
Homo sapiens Cytochrome P450 19A1 IC50 2.0 nM 10.1016/j.bmc.2012.01.047
Homo sapiens Cytochrome P450 19A1 IC50 2.0 nM 10.1016/j.ejmech.2022.114658
Homo sapiens Cytochrome P450 19A1 IC50 2.178 nM 10.1016/j.bmc.2016.08.014
Homo sapiens Cytochrome P450 19A1 IC50 2.18 nM 10.1016/j.bmc.2016.08.014
Homo sapiens Cytochrome P450 19A1 IC50 2.8 nM 10.1016/j.bmc.2013.11.045
Homo sapiens Cytochrome P450 19A1 IC50 2.8 nM 10.1016/j.ejmech.2019.111893
Homo sapiens Cytochrome P450 19A1 IC50 2.8 nM 10.1016/j.ejmech.2021.113511
Homo sapiens Cytochrome P450 19A1 IC50 3.3 nM 10.1016/j.bmc.2015.04.036
Homo sapiens Cytochrome P450 19A1 IC50 3.4 nM 10.1021/jm400377z
Homo sapiens Cytochrome P450 19A1 IC50 4.0 nM 10.1016/j.bmcl.2016.04.078
Homo sapiens Cytochrome P450 19A1 IC50 4.0 nM 10.1016/j.ejmech.2021.113733
Homo sapiens Cytochrome P450 19A1 IC50 4.2 nM 10.1021/jm2000689
Homo sapiens Cytochrome P450 19A1 IC50 5.3 nM 10.1016/j.bmc.2016.08.064
Homo sapiens Cytochrome P450 19A1 IC50 5.3 nM 10.1021/jm501218e
Homo sapiens Cytochrome P450 19A1 IC50 6.1 nM 10.1021/jm800945c
Homo sapiens Cytochrome P450 19A1 IC50 8.0 nM 10.1016/j.ejmech.2011.05.074
Homo sapiens Cytochrome P450 19A1 IC50 9.9 nM 10.1021/jm300930n
Homo sapiens Cytochrome P450 19A1 IC50 9.95 nM 10.1016/j.bmcl.2017.11.010
Homo sapiens Cytochrome P450 19A1 IC50 10.0 nM 10.1016/j.ejmech.2019.02.045
Homo sapiens Cytochrome P450 19A1 IC50 10.0 nM 10.1016/j.ejmech.2022.114802
Homo sapiens Cytochrome P450 19A1 IC50 10.0 nM 10.1021/acsmedchemlett.9b00591
Homo sapiens Cytochrome P450 19A1 IC50 11.5 nM 10.1016/j.bmcl.2008.06.094
Homo sapiens Cytochrome P450 19A1 IC50 11.5 nM 10.1016/j.bmcl.2010.03.113
Homo sapiens Cytochrome P450 19A1 IC50 16.53 nM 10.1016/j.bmcl.2013.01.045
Homo sapiens Cytochrome P450 19A1 IC50 18.0 nM 10.1016/j.ejmech.2011.03.043
Homo sapiens Cytochrome P450 19A1 IC50 26.0 nM 10.1016/j.ejmech.2021.114097
Homo sapiens Cytochrome P450 19A1 IC50 36.0 nM 10.1021/jm301408t
Homo sapiens Cytochrome P450 19A1 IC50 36.2 nM 10.1039/C2MD20072D
Homo sapiens Cytochrome P450 19A1 IC50 49.5 nM 10.1016/j.ejmech.2017.11.057
Homo sapiens Cytochrome P450 19A1 IC50 52.48 nM 10.1021/jm058042r
Homo sapiens Cytochrome P450 19A1 IC50 29500.0 nM 10.1016/j.ejmech.2016.10.020
Homo sapiens Cytochrome P450 19A1 IC50 29500.0 nM 10.1016/j.ejmech.2017.04.028
Homo sapiens Cytochrome P450 19A1 Inhibition 58.0 % 10.1016/j.ejmech.2016.10.020
Homo sapiens Cytochrome P450 19A1 Inhibition 58.0 % 10.1016/j.ejmech.2017.04.028
Homo sapiens Cytochrome P450 19A1 Inhibition 81.7 % 10.1021/np9004695
Homo sapiens Cytochrome P450 19A1 Inhibition 83.8 % 10.1016/j.bmc.2007.01.031
Homo sapiens Cytochrome P450 19A1 Inhibition 87.5 % 10.1021/np9004695
Homo sapiens Cytochrome P450 19A1 Inhibition 87.9 % 10.1021/np9004695
Homo sapiens Cytochrome P450 19A1 Inhibition 89.3 % 10.1016/j.bmc.2007.01.031
Homo sapiens Cytochrome P450 19A1 Inhibition 91.0 % 10.1016/j.ejmech.2019.02.045
Homo sapiens Cytochrome P450 19A1 Inhibition 91.1 % 10.1016/j.bmc.2007.01.031
Homo sapiens Cytochrome P450 19A1 Inhibition 91.1 % 10.1021/np9004695
Homo sapiens Cytochrome P450 19A1 Inhibition 92.5 % 10.1016/j.bmc.2007.01.031
Homo sapiens Cytochrome P450 19A1 Inhibition 99.0 % 10.1039/C2MD20072D
Homo sapiens Cytochrome P450 19A1 Inhibition 100.0 % 10.1016/j.ejmech.2021.113737
Homo sapiens Cytochrome P450 19A1 Inhibition nan % 10.1021/jm300930n
Homo sapiens Cytochrome P450 19A1 Inhibition nan % 10.1021/jm400377z
Homo sapiens Cytochrome P450 19A1 Ki 0.02 nM 10.1016/j.bmc.2012.01.047
Homo sapiens Cytochrome P450 19A1 Ki 2.2 nM 10.1021/jm800945c
Homo sapiens Cytochrome P450 19A1 Ratio IC50 2.0 None 10.1016/j.ejmech.2011.05.074
Homo sapiens Cytochrome P450 1A2 AC50 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 AC50 7943.28 nM None
Homo sapiens Cytochrome P450 2C19 IC50 nan None None
Homo sapiens Cytochrome P450 2C19 Ki nan None None
Homo sapiens Cytochrome P450 2C19 Potency 7943.3 nM None
Homo sapiens Cytochrome P450 2C9 AC50 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 AC50 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 AC50 5011.87 nM None
Homo sapiens Cytochrome P450 3A4 IC50 nan None None
Homo sapiens Cytochrome P450 3A4 Ki nan None None
Homo sapiens Cytochrome P450 3A4 Potency 5011.9 nM None
Homo sapiens Delta opioid receptor IC50 nan None None
Homo sapiens Delta opioid receptor Ki nan None None
Homo sapiens Dopamine D1 receptor IC50 nan None None
Homo sapiens Dopamine D1 receptor Ki nan None None
Homo sapiens Dopamine D2 receptor IC50 nan None None
Homo sapiens Dopamine D2 receptor Ki nan None None
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 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 Estrogen receptor alpha IC50 10000.0 nM 10.1016/j.ejmech.2021.113733
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 Glucocorticoid receptor IC50 nan None None
Homo sapiens Glucocorticoid receptor Ki nan None None
Homo sapiens HeLa Activity nan None 10.1021/jm400377z
Homo sapiens HeLa GI50 100000.0 nM 10.1021/jm400377z
Homo sapiens HERG IC50 nan None None
Homo sapiens HERG Ki nan None None
Homo sapiens Histamine H1 receptor IC50 nan None None
Homo sapiens Histamine H1 receptor Ki nan None None
Homo sapiens Histamine H2 receptor IC50 nan None None
Homo sapiens Histamine H2 receptor Ki nan None None
Homo sapiens Histone deacetylase 6 Inhibition -9.3 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 16.58 % 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 CL 0.57 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 0.57 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 0.58 mL.min-1.kg-1 None
Homo sapiens Homo sapiens CL 0.6 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.02 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 0.02 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Cmax 115.0 nM None
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 2.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Excretion 3.9 % None
Homo sapiens Homo sapiens F 99.9 % 10.1016/j.bmc.2007.08.060
Homo sapiens Homo sapiens F 99.9 % None
Homo sapiens Homo sapiens Fa 1.0 None 10.1021/jm901371v
Homo sapiens Homo sapiens F_fraction 1.0 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 1.02 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.98 None 10.1021/jm901371v
Homo sapiens Homo sapiens T1/2 45.0 hr None
Homo sapiens Homo sapiens Tmax 1.0 hr None
Homo sapiens Homo sapiens Vd 1.87 L.kg-1 None
Homo sapiens Homo sapiens Vd 1.9 L.kg-1 None
Homo sapiens Homo sapiens Vdss 1.9 L.kg-1 10.1021/jm901371v
Homo sapiens HT-29 GI50 100000.0 nM 10.1021/jm400377z
Homo sapiens IGROV-1 GI50 95.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens IGROV-1 GI50 100000.0 nM 10.1021/jm400377z
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 Jurkat GI50 100000.0 nM 10.1021/jm400377z
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 MCF-10A IC50 10000.0 nM 10.1016/j.ejmech.2021.113733
Homo sapiens MCF7 Activity nan None 10.1021/jm400377z
Homo sapiens MCF7 GI50 700.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens MCF7 GI50 4100.0 nM 10.1016/j.ejmech.2019.02.045
Homo sapiens MCF7 GI50 100000.0 nM 10.1021/jm400377z
Homo sapiens MCF7 IC50 7.0 nM 10.1016/j.bmc.2013.11.045
Homo sapiens MCF7 IC50 20.0 nM 10.1016/j.bmc.2013.11.045
Homo sapiens MCF7 IC50 4100.0 nM 10.1016/j.ejmech.2021.113733
Homo sapiens MCF7 IC50 4730.0 nM 10.1016/j.ejmech.2017.11.057
Homo sapiens MDA-MB-231 GI50 150.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens MDA-MB-231 GI50 10000.0 nM 10.1016/j.ejmech.2019.02.045
Homo sapiens MDA-MB-231 GI50 34000.0 nM 10.1021/acsmedchemlett.9b00591
Homo sapiens MDA-MB-435 GI50 67.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens MDA-N GI50 1610.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens Melanocortin receptor 3 IC50 nan None None
Homo sapiens Melanocortin receptor 3 Ki nan None None
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 IC50 nan None None
Homo sapiens Monoamine oxidase A Ki nan None None
Homo sapiens Multidrug resistance-associated protein 4 IC50 nan None 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor IC50 nan None None
Homo sapiens Mu opioid receptor Ki nan None None
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 IC50 nan None None
Homo sapiens Muscarinic acetylcholine receptor M2 Ki nan None None
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/ADR-RES GI50 1160.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens NCI-H295R GI 10.0 % 10.1016/j.ejmech.2011.05.074
Homo sapiens NCI-H295R GI50 100000.0 nM 10.1021/jm400377z
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 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 IC50 nan None None
Homo sapiens Norepinephrine transporter Ki nan None None
Homo sapiens OVCAR-3 GI50 5870.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens OVCAR-3 GI50 100000.0 nM 10.1021/jm400377z
Homo sapiens OVCAR-4 GI50 880.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens OVCAR-5 GI50 1620.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens OVCAR-8 GI50 4500.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens PC-3 FC 1.001 None 10.1038/nchembio790
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 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 Runt-related transcription factor 1/Core-binding factor subunit beta Potency 11220.2 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 15087.5 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 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 IC50 nan None None
Homo sapiens Serotonin 2b (5-HT2b) receptor Ki nan None None
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 6 (5-HT6) receptor IC50 nan None None
Homo sapiens Serotonin 6 (5-HT6) receptor Ki nan None None
Homo sapiens Serotonin transporter IC50 nan None None
Homo sapiens Serotonin transporter Ki nan None None
Homo sapiens Sigma opioid receptor IC50 nan None None
Homo sapiens Sigma opioid receptor Ki nan None None
Homo sapiens SK-OV-3 GI50 1090.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens Steryl-sulfatase IC50 nan None 10.1021/jm901705h
Homo sapiens T47D GI50 440.0 nM 10.1016/j.ejmech.2010.09.054
Homo sapiens Thromboxane-A synthase IC50 nan None None
Homo sapiens Thromboxane-A synthase Ki nan None None
Homo sapiens Thyroid stimulating hormone receptor Potency 7943.3 nM None
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 Ubiquitin carboxyl-terminal hydrolase 1 Potency 39810.7 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 IC50 nan None None
Homo sapiens Vasopressin V1a receptor Ki nan None None
Homo sapiens Vitamin D receptor Potency 14125.4 nM None
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 9.79 % 10.6019/CHEMBL4513141
Mus musculus Mus musculus LD50 252.61 mg.kg-1 10.1016/j.ejmech.2010.09.054
Mus musculus Nitric oxide synthase, inducible IC50 nan None None
Mus musculus Nitric oxide synthase, inducible Ki nan None None
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
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 8.9 % 10.6019/CHEMBL4513141
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 IC50 nan None None
Rattus norvegicus Androgen Receptor Ki nan None None
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 0.41 None 10.1021/jm901371v
Rattus norvegicus Rattus norvegicus Activity 1.0 % 10.1016/j.ejmech.2010.09.054
Rattus norvegicus Rattus norvegicus Activity 21.65 % 10.1016/j.ejmech.2010.09.054
Rattus norvegicus Rattus norvegicus Activity 49.0 pg/ml 10.1021/jm901705h
Rattus norvegicus Rattus norvegicus ALB 39700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 40700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 42300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALB 42700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 295.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 351.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 407.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALP 487.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 36.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 55.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 69.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus ALT 85.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 79.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 110.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 114.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus AST 117.0 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 2.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BILI 2.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 130.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 150.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 153.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus BUN 180.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 102.33 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 103.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 104.67 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHLORIDE 105.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 556.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 683.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 693.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CHOL 723.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 252.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 254.0 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 365.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CK 577.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 26670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 27670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 28670000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CO2 29000000.0 nM 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 1.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.1 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.2 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus CREAT 2.4 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOS 184.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus EOSLE 0.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1406.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1513.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1760.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus GLUC 1966.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 28.03 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.07 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 35.97 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HCT 38.7 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 113300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 140700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 141000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus HGB 151700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Inhibition 0.0 % 10.1021/jm901705h
Rattus norvegicus Rattus norvegicus Inhibition 3.0 % 10.1021/jm061462b
Rattus norvegicus Rattus norvegicus Inhibition 6.0 % 10.1021/jm061462b
Rattus norvegicus Rattus norvegicus Inhibition 85.0 % 10.1021/jm901705h
Rattus norvegicus Rattus norvegicus Inhibition 100.0 % 10.1021/jm061462b
Rattus norvegicus Rattus norvegicus LDH 155.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 171.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 321.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LDH 544.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 8.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 10.67 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 11.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LIPASE 12.33 U.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 10672.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 11610.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 13516.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYM 16113.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 87.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 88.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 92.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus LYMLE 92.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.13 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 24.8 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.07 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCH 25.23 pg 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 391700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 392300.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 401000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCHC 403700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.5 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 61.83 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 62.1 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MCV 64.33 fL 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 0.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 50.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 104.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONO 237.67 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus MONOLE 0.0 % 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 1.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 7.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 7.33 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 10.67 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTLE 11.0 % 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1033.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1216.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1485.33 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus NEUTSG 1877.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 99.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 111.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 113.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PHOS 134.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 541330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1093670.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1165000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PLAT 1266330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 4.59 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.91 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 5.99 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus POTASSIUM 6.08 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 54000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 54700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 57700.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus PROT 58000.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 4510000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5590000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 5670000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBC 6300000.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus RBCNUC 0.0 /100WBC 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 142.27 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 143.2 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 144.0 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus SODIUM 146.27 mEq.L-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus Tissue Severity Score nan None 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 11.3 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 13.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 13.7 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus URATE 14.0 ug.mL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 12730.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 13330.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 14600.0 cells.uL-1 10.6019/CHEMBL3885881
Rattus norvegicus Rattus norvegicus WBC 17430.0 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 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
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -10.8 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.07947 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 -11.02 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.08 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.7695 None 10.1101/2020.04.03.023846
Staphylococcus aureus Staphylococcus aureus Inhibition 12.65 % 10.6019/CHEMBL4513141
None ADMET Activity 22.0 % 10.1007/s00044-012-0133-8
None ADMET Activity 32.0 % 10.1007/s00044-012-0133-8
None ADMET Activity 60.0 % 10.1007/s00044-012-0133-8
None ADMET Activity 80.0 % 10.1007/s00044-012-0133-8
None ADMET Activity 98.0 % 10.1007/s00044-012-0133-8
None ADMET Biotransformation nan None 10.1038/s41586-019-1291-3
None ADMET CL 0.57 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 3.0 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET MRT 59.0 hr 10.1124/dmd.108.020479
None ADMET PPB 51.73 % 10.6019/CHEMBL3301361
None ADMET T1/2 45.0 hr 10.1124/dmd.108.020479
None ADMET Vdss 1.9 L.kg-1 10.1124/dmd.108.020479
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 0.004 nM 10.1021/jm300930n
None NON-PROTEIN TARGET Fu 0.41 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET GI50 2170.0 nM 10.1016/j.ejmech.2010.09.054
None NON-PROTEIN TARGET GI50 100000.0 nM 10.1021/jm400377z
None NON-PROTEIN TARGET Potency 1.1 nM None
None NON-PROTEIN TARGET Potency 3.3 nM None
None NON-PROTEIN TARGET Potency 1058.4 nM None
None NON-PROTEIN TARGET Potency 6678.0 nM None
None NON-PROTEIN TARGET Potency 9432.9 nM None
None No relevant target LogD7.4 1.7 None 10.6019/CHEMBL3301361
None Unchecked Ac50 0.2818 uM None
None Unchecked Ac50 0.3548 uM None
None Unchecked Ac50 0.4467 uM None
None Unchecked AC50 281.8 nM None
None Unchecked AC50 354.8 nM None
None Unchecked AC50 450.0 nM None
None Unchecked IC50 nan None None
None Unchecked Ki nan None None
None Unchecked Potency 93.5 nM None
None Unchecked Potency 7426.6 nM None
None Unchecked Potency 9349.5 nM None
None Unchecked Potency 10490.4 nM None
None Unchecked Potency 20931.0 nM None
None Unchecked Potency 29565.9 nM None
None Unchecked Potency 41762.9 nM None
None Unchecked Ratio IC50 1.8 None 10.1021/jm301408t

Metabolism Information