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Compound Detail

CHEMBL195996

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c1ccc2cc(-n3ccnc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195996
Phase Preclinical
Structure Type MOL
InChI Key LHAAPZJTEBPKBJ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

194.2
MW (Da)
3.03
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2
MW 194.24
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness -1.83

Activity Summary

IC50 9 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.42 7.4175 38.0 4
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 5.98 5.93 1052.0 2
Aromatase
CHEMBL1978
 IC50 5.55 5.55 2800.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 38.5 nM 7.42 Inhibitory concentration against human cytochrome P450 11B2 expressing in V79 MZ... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 38.0 nM 7.42 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 38.0 nM 7.42 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 39.0 nM 7.41 Inhibitory concentration against human cytochrome P450 11B2 expressed in fission... 16220979
Cytochrome P450 11B1, mitochondrial IC50 = 1052.0 nM 5.98 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 1317.0 nM 5.88 Inhibitory concentration against human cytochrome P450 11B1 expressed in fission... 16220979
Aromatase IC50 = 2821.0 nM 5.55 Inhibitory concentration against human placental cytochrome P450 19A1 using [1-b... 16220979
Aromatase IC50 = 2800.0 nM 5.55 Inhibition of aromatase 18357974
Aromatase IC50 = 2821.0 nM 5.55 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 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
16220979 10.1021/jm0503704 No relevant target 1
16220979 10.1021/jm0503704 Caco-2 1
18357974 10.1021/jm701314u Aromatase 1

Data from ChEMBL 36 via Core Engine