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Compound Detail

CHEMBL381014

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COc1ccc2c(Cl)c(-c3cccnc3)ccc2c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381014
Phase Preclinical
Structure Type MOL
InChI Key HSQPJHLNSQHIOX-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

304.2
MW (Da)
5.22
ALogP
2
HBA
0
HBD
22.1
PSA (Ų)
0.65
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11Cl2NO
MW 304.18
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.53

Activity Summary

IC50 9 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.55 7.55 28.0 3
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.63 6.63 233.0 2
Aromatase
CHEMBL1978
 IC50 6.01 6.01 970.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 5.81 5.56 1545.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 28.0 nM 7.55 Inhibitory concentration against human cytochrome P450 11B2 expressed in fission... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 28.0 nM 7.55 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 28.0 nM 7.55 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 233.0 nM 6.63 Inhibitory concentration against recombinant human cytochrome P450 17A1 using pr... 16220979
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 233.0 nM 6.63 CYP17 Inhibition Assay: A solution of 6.25 nmol of progesterone (in 5 μl of MeOH... -
Aromatase IC50 = 970.0 nM 6.01 Inhibitory concentration against human placental cytochrome P450 19A1 using [1-b... 16220979
Aromatase IC50 = 970.0 nM 6.01 CYP19 Inhibition Assay: The enzyme was obtained from the microsome fraction of f... -
Cytochrome P450 11B1, mitochondrial IC50 = 1545.0 nM 5.81 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 4898.0 nM 5.31 Inhibitory concentration against human cytochrome P450 11B1 expressed in fission... 16220979

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

Data from ChEMBL 36 via Core Engine