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Compound Detail

CHEMBL196328

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COc1ccc2cc(-c3cccnc3)ccc2c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196328
Phase Preclinical
Structure Type MOL
InChI Key ZVOWEWSHEFYCIY-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

314.2
MW (Da)
4.67
ALogP
2
HBA
0
HBD
22.1
PSA (Ų)
0.69
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 C16H12BrNO
MW 314.18
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.61

Activity Summary

IC50 7 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.48 7.48 33.0 3
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 5.82 5.585 1531.0 2
Aromatase
CHEMBL1978
 IC50 5.04 5.04 9107.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 33.0 nM 7.48 Inhibitory concentration against human cytochrome P450 11B2 expressed in fission... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 33.0 nM 7.48 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 33.0 nM 7.48 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 1531.0 nM 5.82 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 4481.0 nM 5.35 Inhibitory concentration against human cytochrome P450 11B1 expressed in fission... 16220979
Aromatase IC50 = 9107.0 nM 5.04 Inhibitory concentration against human placental cytochrome P450 19A1 using [1-b... 16220979
Aromatase IC50 = 9107.0 nM 5.04 CYP19 Inhibition Assay: The enzyme was obtained from the microsome fraction of f... -

Literature References

PubMed DOI Target Context # Activities
16220979 10.1021/jm0503704 Cytochrome P450 11B2, mitochondrial 2
16220979 10.1021/jm0503704 Cytochrome P450 11B1, mitochondrial 1
16220979 10.1021/jm0503704 Steroid 17-alpha-hydroxylase/17,20 lyase 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