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Compound Detail

CHEMBL2011431

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c1csc(-c2ncccc2Cn2ccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011431
Phase Preclinical
Structure Type MOL
InChI Key SCXLPUWSFUALAY-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

241.3
MW (Da)
3.05
ALogP
4
HBA
0
HBD
30.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11N3S
MW 241.32
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -2.03

Activity Summary

IC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 7.8 7.8 16.0 3
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 6.6 6.6 251.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 16.0 nM 7.8 Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deox... 24900349
Cytochrome P450 11B1, mitochondrial IC50 = 16.0 nM 7.8 Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]11-de... 24900680
Cytochrome P450 11B1, mitochondrial IC50 = 16.0 nM 7.8 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -
Cytochrome P450 11B2, mitochondrial IC50 = 251.0 nM 6.6 Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deox... 24900349
Cytochrome P450 11B2, mitochondrial IC50 = 251.0 nM 6.6 Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]11-de... 24900680
Cytochrome P450 11B2, mitochondrial IC50 = 251.0 nM 6.6 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -
Cytochrome P450 11B2, mitochondrial IC50 = 251.0 nM 6.6 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -

Literature References

PubMed DOI Target Context # Activities
24900349 10.1021/ml100283h Cytochrome P450 11B1, mitochondrial 1
24900349 10.1021/ml100283h Cytochrome P450 11B2, mitochondrial 1
24900349 10.1021/ml100283h Unchecked 1
24900349 10.1021/ml100283h Steroid 17-alpha-hydroxylase/17,20 lyase 1
24900349 10.1021/ml100283h Aromatase 1
24900680 10.1021/ml4000595 Cytochrome P450 11B2, mitochondrial 1
24900680 10.1021/ml4000595 Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine