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Compound Detail

CHEMBL371430

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COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL371430
Phase Preclinical
Structure Type MOL
InChI Key KRLGQBXIHBDUPS-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

269.7
MW (Da)
4.56
ALogP
2
HBA
0
HBD
22.1
PSA (Ų)
0.68
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 C16H12ClNO
MW 269.73
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.56

Activity Summary

IC50 11 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 7.57 7.57 27.0 3
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.54 7.54 29.0 4
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.11 5.75 771.0 3
Cytochrome P450 3A4
CHEMBL340
 IC50 5.45 5.45 3560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 27.0 nM 7.57 Inhibitory concentration against recombinant human cytochrome P450 17A1 using pr... 16220979
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 27.0 nM 7.57 Inhibition of human CYP17 23859149
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 27.0 nM 7.57 CYP17 Inhibition Assay: A solution of 6.25 nmol of progesterone (in 5 μl of MeOH... -
Cytochrome P450 11B2, mitochondrial IC50 = 29.0 nM 7.54 Inhibitory concentration against human cytochrome P450 11B2 expressed in fission... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 29.0 nM 7.54 Inhibition of human CYP11B2 23859149
Cytochrome P450 11B2, mitochondrial IC50 = 29.0 nM 7.54 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 29.0 nM 7.54 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 771.0 nM 6.11 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 2724.0 nM 5.57 Inhibitory concentration against human cytochrome P450 11B1 expressed in fission... 16220979
Cytochrome P450 11B1, mitochondrial IC50 = 2724.0 nM 5.57 Inhibition of human CYP11B1 23859149
Cytochrome P450 3A4 IC50 = 3560.0 nM 5.45 Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infec... 23859149

Literature References

PubMed DOI Target Context # Activities
16220979 10.1021/jm0503704 Cytochrome P450 11B2, mitochondrial 2
16220979 10.1021/jm0503704 Steroid 17-alpha-hydroxylase/17,20 lyase 2
16220979 10.1021/jm0503704 Cytochrome P450 11B1, mitochondrial 1
16220979 10.1021/jm0503704 Aromatase 1
16220979 10.1021/jm0503704 Unchecked 1
16220979 10.1021/jm0503704 No relevant target 1
16220979 10.1021/jm0503704 Caco-2 1
23859149 10.1021/jm400484p Cytochrome P450 3A4 1
23859149 10.1021/jm400484p Cytochrome P450 11B2, mitochondrial 1
23859149 10.1021/jm400484p Steroid 17-alpha-hydroxylase/17,20 lyase 1
23859149 10.1021/jm400484p Aromatase 1
23859149 10.1021/jm400484p Unchecked 1
23859149 10.1021/jm400484p Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine