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Compound Detail

CHEMBL3823873

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COc1cccc(-c2nc3ccccc3c(=S)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823873
Phase Preclinical
Structure Type MOL
InChI Key SGSOUQOVKICATR-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.97
ALogP
3
HBA
1
HBD
37.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2OS
MW 268.34
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.93

Activity Summary

EC50 5 meas. best 6.29
IC50 3 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vitamin D3 receptor
CHEMBL1977
 EC50 6.29 6.29 510.0 1
Aryl hydrocarbon receptor
CHEMBL3201
 EC50 6.2 6.2 630.0 1
Nuclear receptor subfamily 1 group I member 3
CHEMBL5503
 EC50 6.16 5.685 690.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.12 6.12 750.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.07 6.07 860.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.96 4.96 10990.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.45 4.45 35670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vitamin D3 receptor EC50 = 510.0 nM 6.29 Agonist activity at VDR expressed in human HuH7 cells after 24 hrs by pDR3-lucif... 27145071
Aryl hydrocarbon receptor EC50 = 630.0 nM 6.2 Agonist activity at AHR expressed in human HepG2 cells after 24 hrs by pXRE-luci... 27145071
Nuclear receptor subfamily 1 group I member 3 EC50 = 690.0 nM 6.16 Agonist activity at CAR LBD (108 to 348 residues) expressed in human HepG2 cells... 27145071
Cytochrome P450 1A2 IC50 = 750.0 nM 6.12 Inhibition of recombinant human CYP1A2 by P450-Glo luminescence assay 27145071
Nuclear receptor subfamily 1 group I member 2 EC50 = 860.0 nM 6.07 Agonist activity at PXR expressed in human HepG2 cells after 24 hrs by p3A4-luci... 27145071
Nuclear receptor subfamily 1 group I member 3 EC50 = 6120.0 nM 5.21 Agonist activity at human CAR3 expressed in African green monkey COS-1 cells cot... 27145071
Cytochrome P450 2C9 IC50 = 10990.0 nM 4.96 Inhibition of recombinant human CYP2C9 by P450-Glo luminescence assay 27145071
Cytochrome P450 2B6 IC50 = 35670.0 nM 4.45 Inhibition of recombinant human CYP2B6 by P450-Glo luminescence assay 27145071

Literature References

PubMed DOI Target Context # Activities
27145071 10.1021/acs.jmedchem.5b01891 Nuclear receptor subfamily 1 group I member 3 15
27145071 10.1021/acs.jmedchem.5b01891 Nuclear receptor subfamily 1 group I member 2 8
27145071 10.1021/acs.jmedchem.5b01891 Aryl hydrocarbon receptor 6
27145071 10.1021/acs.jmedchem.5b01891 Vitamin D3 receptor 6
27145071 10.1021/acs.jmedchem.5b01891 Cytochrome P450 3A4 1
27145071 10.1021/acs.jmedchem.5b01891 Glucocorticoid receptor 1
27145071 10.1021/acs.jmedchem.5b01891 HepG2 1
27145071 10.1021/acs.jmedchem.5b01891 Cytochrome P450 2B6 1
27145071 10.1021/acs.jmedchem.5b01891 Cytochrome P450 1A2 1
27145071 10.1021/acs.jmedchem.5b01891 Cytochrome P450 2C9 1
27145071 10.1021/acs.jmedchem.5b01891 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine