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Compound Detail

CHEMBL2011242

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Brc1ncccc1Cn1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011242
Phase Preclinical
Structure Type MOL
InChI Key YTKQMHFKNFYQRF-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

238.1
MW (Da)
2.09
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.75
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 C9H8BrN3
MW 238.09
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -1.82

Activity Summary

IC50 7 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 7.21 7.21 61.0 3
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 6.04 6.04 911.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B1, mitochondrial IC50 = 61.0 nM 7.21 Inhibition of human CYP11B1 expressed in hamster V79 MZ cells using [3H] 11 deox... 24900349
Cytochrome P450 11B1, mitochondrial IC50 = 61.0 nM 7.21 Inhibition of human CYP11B1 expressed in hamster V79MZ cells using [1,2-3H]11-de... 24900680
Cytochrome P450 11B1, mitochondrial IC50 = 61.0 nM 7.21 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -
Cytochrome P450 11B2, mitochondrial IC50 = 911.0 nM 6.04 Inhibition of human CYP11B2 expressed in hamster V79 MZ cells using [3H] 11 deox... 24900349
Cytochrome P450 11B2, mitochondrial IC50 = 911.0 nM 6.04 Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]11-de... 24900680
Cytochrome P450 11B2, mitochondrial IC50 = 911.0 nM 6.04 Cellular Inhibition Assay: V79MZ cells expressing human CYP11B1 and human CYP11B... -
Cytochrome P450 11B2, mitochondrial IC50 = 911.0 nM 6.04 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