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Compound Detail

CHEMBL305220

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Nc1ccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305220
Phase Preclinical
Structure Type MOL
InChI Key VYNIUBZKEWJOJP-IFMALSPDSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

430.0
MW (Da)
4.66
ALogP
6
HBA
1
HBD
62.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN3O2S
MW 429.97
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.60

Activity Summary

Ki 8 meas. best 7.89
IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 8.1 8.1 8.0 1
Aromatase
CHEMBL1978
 Ki 7.89 7.89 13.0 1
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 Ki 7.82 7.82 15.0 1
Lanosterol 14-alpha demethylase
CHEMBL3849
 Ki 7.75 7.57 17.7 2
Cytochrome P450 3A4
CHEMBL340
 Ki 7.48 7.48 33.0 1
Lanosterol 14-alpha demethylase
CHEMBL4981
 Ki 7.43 7.43 37.0 1
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 Ki 7.27 7.115 54.0 2
Heme oxygenase 1
CHEMBL5035
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 8.0 nM 8.1 Inhibition of cellular cholesterol biosynthesis using human fibroblasts in tissu... 8340925
Aromatase Ki = 13.0 nM 7.89 Binding affinity for Cytochrome P450 19A1 8340925
Cytochrome P450 11B1, mitochondrial Ki = 15.0 nM 7.82 Binding affinity for corticoid 11-beta-hydroxylase 8340925
Lanosterol 14-alpha demethylase Ki = 17.7 nM 7.75 Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes 8340925
Cytochrome P450 3A4 Ki = 33.0 nM 7.48 Binding affinity for progesterone 6-beta-hydroxylase of hepatic microsomes 8340925
Lanosterol 14-alpha demethylase Ki = 37.0 nM 7.43 Inhibition of lanosterol 14-alpha-demethylase of rat hepatic microsomes 8340925
Lanosterol 14-alpha demethylase Ki = 40.4 nM 7.39 Inhibition of lanosterol 14-alpha-demethylase in hamster hepatic microsomes 8340925
Steroid 17-alpha-hydroxylase/17,20 lyase Ki = 54.0 nM 7.27 Binding affinity for progesterone 17-alpha,20-lyase 8340925
Steroid 17-alpha-hydroxylase/17,20 lyase Ki = 109.0 nM 6.96 Binding affinity for cholesterol 17-alpha-hydroxylase 8340925
Heme oxygenase 1 IC50 = 40000.0 nM 4.4 In vitro inhibitory concentration against heme oxygenase 1 from rat spleen 15713406

Literature References

PubMed DOI Target Context # Activities
8340925 10.1021/jm00067a022 Cricetinae gen. sp. 6
8340925 10.1021/jm00067a022 Lanosterol 14-alpha demethylase 3
8340925 10.1021/jm00067a022 Steroid 17-alpha-hydroxylase/17,20 lyase 2
8340925 10.1021/jm00067a022 Aromatase 1
8340925 10.1021/jm00067a022 Cytochrome P450 11B1, mitochondrial 1
8340925 10.1021/jm00067a022 Cytochrome P450 3A4 1
8340925 10.1021/jm00067a022 Homo sapiens 1
15713406 10.1016/j.bmcl.2004.12.075 Heme oxygenase 1 1
15713406 10.1016/j.bmcl.2004.12.075 Heme oxygenase 2 1
15713406 10.1016/j.bmcl.2004.12.075 Unchecked 1

Data from ChEMBL 36 via Core Engine