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Compound Detail

CHEMBL194472

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COc1cc2ccccc2cc1-n1ccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194472
Phase Preclinical
Structure Type MOL
InChI Key HDJQGQGNKJFUSV-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
3.03
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.67
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 C14H12N2O
MW 224.26
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.17

Activity Summary

IC50 8 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.72 7.56 19.0 4
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 7.09 6.195 81.0 2
Aromatase
CHEMBL1978
 IC50 6.89 6.89 129.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 19.0 nM 7.72 Inhibitory concentration against human cytochrome P450 11B2 expressed in fission... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 19.1 nM 7.72 Inhibitory concentration against human cytochrome P450 11B2 expressing in V79 MZ... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 40.0 nM 7.4 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 40.0 nM 7.4 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 81.0 nM 7.09 Inhibitory concentration against human cytochrome P450 11B1 expressed in fission... 16220979
Aromatase IC50 = 129.0 nM 6.89 Inhibitory concentration against human placental cytochrome P450 19A1 using [1-b... 16220979
Aromatase IC50 = 129.0 nM 6.89 CYP19 Inhibition Assay: The enzyme was obtained from the microsome fraction of f... -
Cytochrome P450 11B1, mitochondrial IC50 = 5015.0 nM 5.3 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -

Literature References

PubMed DOI Target Context # Activities
16220979 10.1021/jm0503704 Cytochrome P450 11B2, mitochondrial 3
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

Data from ChEMBL 36 via Core Engine