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Compound Detail

CHEMBL441367

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Clc1ccc(Cn2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441367
Phase Preclinical
Structure Type MOL
InChI Key RPLWYOLCHGTNSX-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

192.7
MW (Da)
2.58
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.72
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 C10H9ClN2
MW 192.65
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -2.01

Activity Summary

IC50 12 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.34 6.67 46.0 2
Aromatase
CHEMBL1978
 IC50 7.16 7.16 70.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.85 6.425 140.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 6.8 6.8 160.0 1
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL4430
 IC50 5.55 4.9725 2810.0 4
Cytochrome P450 2B6
CHEMBL4729
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 46.0 nM 7.34 Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorti... 24900247
Aromatase IC50 = 70.0 nM 7.16 Inhibition of aromatase 19608417
Aromatase IC50 = 70.0 nM 7.16 Inhibition of aromatase 19608417
Cytochrome P450 11B1, mitochondrial IC50 = 140.0 nM 6.85 Inhibition of human CYP11B1 expressed in hamster V79MZ cells using 11-deoxycorti... 24900247
Cytochrome P450 2A6 IC50 = 160.0 nM 6.8 Inhibition Assay: To gain insight into the selectivity of the synthetic compound... -
Cytochrome P450 11B1, mitochondrial IC50 = 1000.0 nM 6.0 Inhibition of human CYP11B1 expressed in chinese hamster V79 cells 20121113
Cytochrome P450 11B2, mitochondrial IC50 = 1000.0 nM 6.0 Inhibition of human CYP11B2 expressed in chinese hamster V79 cells 20121113
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 2810.0 nM 5.55 Inhibition of rat microsomal 17,20-lyase component of P450-17alpha 16750362
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 4940.0 nM 5.31 Inhibition of rat testis 17,20 lyase component of P450-17alpha 16870430
Cytochrome P450 2B6 IC50 = 12000.0 nM 4.92 Inhibition Assay: To gain insight into the selectivity of the synthetic compound... -
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 29840.0 nM 4.53 Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha 16870430
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 31630.0 nM 4.5 Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha 16750362

Literature References

PubMed DOI Target Context # Activities
16870430 10.1016/j.bmcl.2006.06.092 Steroid 17-alpha-hydroxylase/17,20 lyase 4
16750362 10.1016/j.bmcl.2006.05.070 Steroid 17-alpha-hydroxylase/17,20 lyase 2
19608417 10.1016/j.bmcl.2009.06.070 Aromatase 2
20121113 10.1021/jm901356d Cytochrome P450 11B1, mitochondrial 2
20121113 10.1021/jm901356d Cytochrome P450 11B2, mitochondrial 2
24900247 10.1021/ml100071j Unchecked 1
24900247 10.1021/ml100071j Cytochrome P450 11B2, mitochondrial 1
24900247 10.1021/ml100071j Cytochrome P450 11B1, mitochondrial 1
24900247 10.1021/ml100071j Steroid 17-alpha-hydroxylase/17,20 lyase 1
24900247 10.1021/ml100071j Aromatase 1

Data from ChEMBL 36 via Core Engine