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name Structure Reference Source Properties Activities Metabolism

2-ethoxy-4-[({3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl}carbamoyl)methyl]benzoic acid

AlkaPlorer ID: AK075897

Synonym: None

IUPAC Name: 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid

Structure

SMILES: CCOC1=CC(CC(O)=N[C@@H](CC(C)C)C2=CC=CC=C2N2CCCCC2)=CC=C1C(=O)O

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InChI: InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

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InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Salvia regla Salvia Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 452.5950000000003

TPSA？: 82.36

MolLogP？: 6.060200000000005

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition 15.61 % 10.6019/CHEMBL4513141
Candida albicans Candida albicans Inhibition 4.01 % 10.6019/CHEMBL4513141
Cryptococcus neoformans Cryptococcus neoformans Inhibition -6.91 % 10.6019/CHEMBL4513141
Escherichia coli Escherichia coli Inhibition -4.96 % 10.6019/CHEMBL4513141
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Potency 17740.7 nM None
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 21999.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 26999.8 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-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 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 Bile acid receptor FXR AC50 6499.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile acid receptor FXR AC50 26999.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile acid receptor FXR AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump AC50 9327.4 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump IC50 22000.0 nM 10.1093/toxsci/kft176
Homo sapiens Bromodomain-containing protein 4 Delta TM -0.4 C 10.6019/CHEMBL5308504
Homo sapiens Canalicular multispecific organic anion transporter 1 IC50 72300.0 nM 10.1093/toxsci/kft176
Homo sapiens Canalicular multispecific organic anion transporter 2 IC50 16700.0 nM 10.1093/toxsci/kft176
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Casein kinase I delta Delta TM -0.05 C 10.6019/CHEMBL5308504
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclin-dependent kinase 2 Delta TM 0.05 C 10.6019/CHEMBL5308504
Homo sapiens Cyclooxygenase-2 AC50 18999.8 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 1A2 AC50 nan None None
Homo sapiens Cytochrome P450 2C19 AC50 nan None None
Homo sapiens Cytochrome P450 2C8 Activity nan None None
Homo sapiens Cytochrome P450 2C8 CL free 3.7 uL/min/nmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 CL free 70.0 uL/min/nmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 CL free nan None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 Fm 0.02 None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 Fm 0.49 None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 Km 5700.0 nM 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 Km 25000.0 nM 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 Km nan None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 Vmax 0.08 pmol/min/pmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 Vmax 0.35 pmol/min/pmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C8 Vmax nan None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 2C9 AC50 nan None None
Homo sapiens Cytochrome P450 2D6 AC50 nan None None
Homo sapiens Cytochrome P450 3A4 AC50 12589.25 nM None
Homo sapiens Cytochrome P450 3A4 CL free 2.0 uL/min/nmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 CL free 120.0 uL/min/nmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 CL free nan None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 Fm 0.2 None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 Fm 0.39 None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 Fm 0.41 None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 Km 8700.0 nM 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 Km 47000.0 nM 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 Km nan None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 Potency 12589.3 nM None
Homo sapiens Cytochrome P450 3A4 Vmax 0.09 pmol/min/pmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 Vmax 1.0 pmol/min/pmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A4 Vmax nan None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A5 CL free 0.19 uL/min/nmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A5 CL free 1.4 uL/min/nmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A5 CL free nan None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A5 Km 66000.0 nM 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A5 Km 150000.0 nM 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A5 Km nan None 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A5 Vmax 0.05 pmol/min/pmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A5 Vmax 0.08 pmol/min/pmol 10.1124/dmd.112.045286
Homo sapiens Cytochrome P450 3A5 Vmax nan None 10.1124/dmd.112.045286
Homo sapiens Delta opioid receptor AC50 30000.0 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 D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 Fibroblast Growth Rate 0.38 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast Growth Rate 0.61 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast Growth Rate 0.86 None 10.6019/CHEMBL5303304
Homo sapiens Fibroblast growth factor receptor 3 Delta TM 0.18 C 10.6019/CHEMBL5308504
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 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 Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glycogen synthase kinase-3 beta Delta TM 0.38 C 10.6019/CHEMBL5308504
Homo sapiens Guanine nucleotide-binding protein G(s), subunit alpha Potency 31622.8 nM None
Homo sapiens HEK-293T Growth Rate 0.8 None 10.6019/CHEMBL5303304
Homo sapiens HEK-293T Growth Rate 0.91 None 10.6019/CHEMBL5303304
Homo sapiens Hepatocyte CL 0.13 uL.min-1.(10^6cells)-1 10.1124/dmd.112.045286
Homo sapiens Hepatocyte CL 0.75 uL.min-1.(10^6cells)-1 10.1124/dmd.112.045286
Homo sapiens Hepatocyte CL 2.4 uL.min-1.(10^6cells)-1 10.1124/dmd.112.045286
Homo sapiens Hepatocyte CL 3.3 uL.min-1.(10^6cells)-1 10.1124/dmd.112.045286
Homo sapiens Hepatocyte Vmax 5.7 pmol/min/10^6cells 10.1124/dmd.112.045286
Homo sapiens Hepatocyte Vmax 23.0 pmol/min/10^6cells 10.1124/dmd.112.045286
Homo sapiens Hepatocyte Vmax 28.0 pmol/min/10^6cells 10.1124/dmd.112.045286
Homo sapiens Hepatocyte Vmax 80.0 pmol/min/10^6cells 10.1124/dmd.112.045286
Homo sapiens HepG2 Potency 22387.2 nM None
Homo sapiens HERG AC50 30000.0 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 H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone acetyltransferase GCN5 Potency 11220.2 nM None
Homo sapiens Histone deacetylase 6 Inhibition -11.57 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -0.28 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens Activity -1.83 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -1.69 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -1.62 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -1.48 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -1.0 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -0.8 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -0.65 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -0.53 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -0.5 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -0.42 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -0.4 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -0.2 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity -0.1 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 0.6 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 1.0 % 10.1021/jm8013019
Homo sapiens Homo sapiens Activity 1.0 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 1.5 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 1.9 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 2.3 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 2.6 mU/L 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 5.2 mU/L 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 5.5 mU/L 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 5.6 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 5.7 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 6.1 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 6.7 mU/L 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 7.1 mM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 8.3 mU/L 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 17.3 mU/L 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 18.8 mU/L 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Activity 23.9 mU/L 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 18.2 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 23.4 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 44.81 ng.hr.mL-1 10.1093/toxsci/kft176
Homo sapiens Homo sapiens AUC 72.4 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 77.2 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 92.3 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 95.8 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 97.2 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 97.4 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 105.9 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 115.5 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 117.1 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens AUC 146.5 ng.hr.mL-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens CL 7.7 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 7.8 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 7.8 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL/F 7.5 mL.min-1.kg-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens CL/F 7.667 mL.min-1.kg-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens CL/F 8.0 mL.min-1.kg-1 10.1124/dmd.110.036921
Homo sapiens Homo sapiens CL_renal 0.1 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.12 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens Cmax 33.8 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 39.11 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 80.87 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 85.06 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 99.43 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 111.14 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 116.0 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 116.66 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 125.94 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 133.23 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 150.02 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Cmax 184.93 nM 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Css 0.016 uM 10.1093/toxsci/kft176
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 5.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens F 56.0 % 10.1016/j.bmc.2007.08.060
Homo sapiens Homo sapiens F 60.0 % 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Fa 0.95 None 10.1021/jm901371v
Homo sapiens Homo sapiens FC 0.38 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 0.39 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 0.8 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 0.82 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 0.87 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 0.94 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 0.98 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 1.05 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 1.1 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 3.9 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 4.3 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens FC 6.4 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens F_fraction 0.63 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.99 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.67 None 10.1021/jm901371v
Homo sapiens Homo sapiens Ratio 1.0 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 1.2 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 1.4 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 1.6 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 1.8 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 1.9 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 2.4 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 5.0 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 7.3 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 8.1 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens Ratio 19.0 None 10.1124/dmd.112.045286
Homo sapiens Homo sapiens T1/2 1.0 hr 10.1124/dmd.112.045286
Homo sapiens Homo sapiens T1/2 1.2 hr 10.1124/dmd.110.036921
Homo sapiens Homo sapiens T1/2 1.3 hr 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Tmax 0.8 hr 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Tmax 0.9 hr 10.1124/dmd.110.036921
Homo sapiens Homo sapiens Vdss 0.35 L.kg-1 10.1021/jm901371v
Homo sapiens Liver microsome CL 1.4 mL.min-1.g-1 10.1124/dmd.112.045286
Homo sapiens Liver microsome CL 4.1 mL.min-1.g-1 10.1124/dmd.112.045286
Homo sapiens Liver microsome CL 5.6 mL.min-1.g-1 10.1124/dmd.112.045286
Homo sapiens Liver microsome CL 18.0 mL.min-1.g-1 10.1124/dmd.112.045286
Homo sapiens Liver microsome Km 9000.0 nM 10.1124/dmd.112.045286
Homo sapiens Liver microsome Km 24000.0 nM 10.1124/dmd.112.045286
Homo sapiens Liver microsome Km 37000.0 nM 10.1124/dmd.112.045286
Homo sapiens Liver microsome Km 47000.0 nM 10.1124/dmd.112.045286
Homo sapiens Liver microsome Vmax 28.0 pmol/min/mg 10.1124/dmd.112.045286
Homo sapiens Liver microsome Vmax 130.0 pmol/min/mg 10.1124/dmd.112.045286
Homo sapiens Liver microsome Vmax 170.0 pmol/min/mg 10.1124/dmd.112.045286
Homo sapiens LXR-alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens LXR-beta AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens MAP kinase ERK2 Delta TM -0.15 C 10.6019/CHEMBL5308504
Homo sapiens MAP kinase ERK2 Potency 6309.6 nM None
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Multidrug resistance-associated protein 4 IC50 53900.0 nM 10.1093/toxsci/kft176
Homo sapiens Mu opioid receptor AC50 30000.0 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 M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit 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 Nuclear factor erythroid 2-related factor 2 Potency 23109.3 nM None
Homo sapiens Nuclear receptor subfamily 1 group I member 3 AC50 5000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Peregrin Delta TM -3.67 C 10.6019/CHEMBL5308504
Homo sapiens Peroxisome proliferator-activated receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens P-glycoprotein 1 Alpha max 0.35 None 10.1021/jm101421d
Homo sapiens P-glycoprotein 1 Inhibition 35.0 % 10.1021/ml200293c
Homo sapiens P-glycoprotein 1 Inhibition nan % 10.1021/jm101421d
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 9600.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Plasma PPB 99.1 % 10.1016/j.bmcl.2011.04.133
Homo sapiens Pregnane X receptor AC50 25000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Prelamin-A/C Potency 398.1 nM None
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Rap guanine nucleotide exchange factor 4 Potency 35481.3 nM None
Homo sapiens Retinoic acid receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Retinoic acid receptor beta AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Retinoic acid receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serine/threonine-protein kinase Aurora-A Delta TM -0.16 C 10.6019/CHEMBL5308504
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 9400.0 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 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 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier family 22 member 1 IC50 9200.0 nM 10.1021/jm8003152
Homo sapiens Solute carrier family 22 member 1 Inhibition 76.4 % 10.1021/jm8003152
Homo sapiens Solute carrier organic anion transporter family member 1B1 Activity nan None 10.1038/nrd3028
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 88.4 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 83.2 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition 42.2 % 10.1021/jm300212s
Homo sapiens Sulfonylurea receptor 1 IC50 106.0 nM 10.1016/j.bmcl.2004.07.059
Homo sapiens Sulfonylurea receptor 1 Kd 50.0 nM 10.1016/j.bmcl.2004.07.059
Homo sapiens Transcription intermediary factor 1-alpha Delta TM -1.24 C 10.6019/CHEMBL5308504
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Tyrosine-protein kinase ABL Delta TM -0.58 C 10.6019/CHEMBL5308504
Homo sapiens U2OS Growth Rate 0.94 None 10.6019/CHEMBL5303304
Homo sapiens U2OS Growth Rate 0.96 None 10.6019/CHEMBL5303304
Homo sapiens U2OS Growth Rate 0.99 None 10.6019/CHEMBL5303304
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vitamin D receptor Potency 11220.2 nM None
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 3.14 % 10.6019/CHEMBL4513141
Mus musculus Mus musculus Activity 94.0 mg/dl 10.1016/j.bmc.2019.06.024
Mus musculus Mus musculus Activity 160.0 mg/dl 10.1016/j.bmc.2019.06.024
Mus musculus Mus musculus Activity 259.0 mg/dl 10.1016/j.bmc.2019.06.024
Mus musculus Mus musculus Activity 313.0 mg/dl 10.1016/j.bmc.2019.06.024
Mus musculus Mus musculus Activity 392.0 mg/dl 10.1016/j.bmc.2019.06.024
Mus musculus Mus musculus Inhibition 66.1 % 10.1016/j.bmc.2019.06.024
Mus musculus Nuclear receptor ROR-gamma Potency 35481.3 nM None
Photinus pyralis Luciferin 4-monooxygenase Potency 8492.1 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 6.11 % 10.6019/CHEMBL4513141
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
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 INS1(832/13) IC50 1250.0 nM 10.1016/j.ejmech.2019.111912
Rattus norvegicus INS1(832/13) Inhibition 96.16 % 10.1016/j.ejmech.2019.111912
Rattus norvegicus INS1(832/13) Inhibition 99.05 % 10.1016/j.ejmech.2019.111912
Rattus norvegicus Plasma Fu 0.015 None 10.1021/jm901371v
Rattus norvegicus Rattus norvegicus Activity nan None 10.1016/j.ejmech.2012.04.025
Rattus norvegicus Rattus norvegicus Delta BG -47.0 % 10.1021/jm9810349
Rattus norvegicus Rattus norvegicus Delta BG -42.0 % 10.1021/jm9810349
Rattus norvegicus Rattus norvegicus Delta BG -40.0 % 10.1021/jm9810349
Rattus norvegicus Rattus norvegicus Delta BG -34.0 % 10.1021/jm9810349
Rattus norvegicus Rattus norvegicus Delta BG -21.0 % 10.1021/jm9810349
Rattus norvegicus Rattus norvegicus Delta BG nan None 10.1021/jm9810349
Rattus norvegicus Rattus norvegicus ED50 0.01 mg.kg-1 10.1021/jm9810349
Rattus norvegicus Rattus norvegicus Insulin release 2.1 ng/islet/1h 10.1016/j.bmcl.2004.07.059
Rattus norvegicus Rattus norvegicus Insulin release 4.0 ng/islet/1h 10.1016/j.bmcl.2004.07.059
Rattus norvegicus Rattus norvegicus Relative stimulation index 63.0 % 10.1016/j.bmcl.2004.07.059
Rattus norvegicus Rattus norvegicus Stimulation index 1.9 % 10.1016/j.bmcl.2004.07.059
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 4.154 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 7.8 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.06595 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.05 % 10.6019/CHEMBL4495565
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 0.78 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.4307 None 10.1101/2020.04.03.023846
Staphylococcus aureus Quinolone resistance protein norA Inhibition 14.0 % 10.1021/ml200293c
Staphylococcus aureus Staphylococcus aureus Inhibition 15.76 % 10.6019/CHEMBL4513141
None ADMET CL 0.76 mL.min-1.g-1 10.1124/dmd.112.045286
None ADMET CL 1.8 mL.min-1.g-1 10.1124/dmd.112.045286
None ADMET CL 2.7 mL.min-1.g-1 10.1124/dmd.112.045286
None ADMET CL 3.7 mL.min-1.g-1 10.1124/dmd.112.045286
None ADMET CL 7.4 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 7.8 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 10.7 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 29.51 uL.min-1.(10^6cells)-1 10.6019/CHEMBL3301361
None ADMET CL 98.0 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET Fm 0.18 None 10.1124/dmd.112.045286
None ADMET Fm 0.19 None 10.1124/dmd.112.045286
None ADMET Fm 0.63 None 10.1124/dmd.112.045286
None ADMET Fu 0.000124 None 10.1021/acs.jmedchem.0c01033
None ADMET Km 13000.0 nM 10.1124/dmd.112.045286
None ADMET Km 28000.0 nM 10.1124/dmd.112.045286
None ADMET Km 47000.0 nM 10.1124/dmd.112.045286
None ADMET Km 53000.0 nM 10.1124/dmd.112.045286
None ADMET Km 58000.0 nM 10.1124/dmd.112.045286
None ADMET MRT 0.75 hr 10.1124/dmd.108.020479
None ADMET Papp 19.0 10^-6 cm/s 10.1021/acs.jmedchem.0c01033
None ADMET PPB 99.1 % 10.6019/CHEMBL3301361
None ADMET Ratio 0.679 None 10.1021/acs.jmedchem.0c01033
None ADMET Ratio 0.851 None 10.1021/acs.jmedchem.0c01033
None ADMET T1/2 0.87 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.35 L.kg-1 10.1124/dmd.108.020479
None ADMET Vmax 18.0 pmol/min/mg 10.1124/dmd.112.045286
None ADMET Vmax 24.0 pmol/min/mg 10.1124/dmd.112.045286
None ADMET Vmax 46.0 pmol/min/mg 10.1124/dmd.112.045286
None ADMET Vmax 94.0 pmol/min/mg 10.1124/dmd.112.045286
None Hepatocyte CL 49.3 uL.min-1.(10^6cells)-1 10.1124/dmd.112.045732
None Hepatocyte CL 49.9 uL.min-1.(10^6cells)-1 10.1124/dmd.112.045732
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 2.0 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 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 0.015 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 1.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 1.5 % 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 No relevant target LogD 2.2 None 10.1016/j.bmcl.2011.04.133
None No relevant target LogD 2.3 None 10.1021/acs.jmedchem.0c01033
None No relevant target LogD 3.2 None 10.1016/j.bmcl.2011.04.133
None No relevant target LogD7.4 2.31 None 10.6019/CHEMBL3301361
None No relevant target pKa 4.4 None 10.1021/acs.jmedchem.0c01033
None No relevant target pKa 6.0 None 10.1021/acs.jmedchem.0c01033
None No relevant target pKa 14.79 None 10.1124/dmd.112.050278
None Unchecked Ac50 0.8913 uM None
None Unchecked Ac50 17.78 uM None
None Unchecked AC50 891.3 nM None
None Unchecked AC50 17790.0 nM None
None Unchecked Activity 100.0 % 10.1016/j.bmcl.2008.06.081
None Unchecked Activity 100.0 pg/hr 10.1016/j.bmcl.2008.06.081
None Unchecked Hepatotoxicity (acute) 0.0 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) 0.0 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) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 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 Potency 5623.4 nM None
None Unchecked Potency 17782.8 nM None
None Unchecked Potency 20596.2 nM None
None Unchecked Ratio 0.0 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.00075 None 10.1093/toxsci/kft176
None Unchecked Ratio 0.001 None 10.1093/toxsci/kft176

Metabolism Information