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Compound Detail

CHEMBL2011262

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c1cn(Cc2ccc(-c3ccsc3)nc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011262
Phase Preclinical
Structure Type MOL
InChI Key CRBPQFZDACMHCD-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
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 -2.60

Activity Summary

IC50 7 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.9 6.8467 126.0 3
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 5.99 5.615 1017.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 126.0 nM 6.9 Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deox... 24900349
Cytochrome P450 11B1, mitochondrial IC50 = 126.0 nM 6.9 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -
Cytochrome P450 11B1, mitochondrial IC50 = 181.0 nM 6.74 Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23869452
Cytochrome P450 11B2, mitochondrial IC50 = 1017.0 nM 5.99 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23869452
Cytochrome P450 11B2, mitochondrial IC50 = 3265.0 nM 5.49 Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deox... 24900349
Cytochrome P450 11B2, mitochondrial IC50 = 3265.0 nM 5.49 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -
Cytochrome P450 11B2, mitochondrial IC50 = 3265.0 nM 5.49 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
23869452 10.1021/jm400240r Unchecked 1
23869452 10.1021/jm400240r Cytochrome P450 11B2, mitochondrial 1
23869452 10.1021/jm400240r Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine