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Compound Detail

CHEMBL196796

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N#Cc1ccc2cc(-c3cccnc3)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196796
Phase Preclinical
Structure Type MOL
InChI Key BRNSTMOAGOETDI-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
3.77
ALogP
2
HBA
0
HBD
36.7
PSA (Ų)
0.64
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 C16H10N2
MW 230.27
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.22

Activity Summary

IC50 9 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 8.54 8.525 2.9 4
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.16 6.16 691.0 3
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.16 6.16 686.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 2.9 nM 8.54 Inhibition of human CYP11B2 expressed in hamster V79 MZh cells 18672861
Cytochrome P450 11B2, mitochondrial IC50 = 3.0 nM 8.52 Inhibitory concentration against human cytochrome P450 11B2 expressed in fission... 16220979
Cytochrome P450 11B2, mitochondrial IC50 = 3.0 nM 8.52 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 3.0 nM 8.52 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B1, mitochondrial IC50 = 691.0 nM 6.16 Inhibitory concentration against human cytochrome P450 11B1 expressed in fission... 16220979
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 686.0 nM 6.16 Inhibitory concentration against recombinant human cytochrome P450 17A1 using pr... 16220979
Cytochrome P450 11B1, mitochondrial IC50 = 691.0 nM 6.16 Inhibition of human CYP11B1 expressed in hamster V79 MZh cells 18672861
Cytochrome P450 11B1, mitochondrial IC50 = 691.0 nM 6.16 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 686.0 nM 6.16 CYP17 Inhibition Assay: A solution of 6.25 nmol of progesterone (in 5 μl of MeOH... -

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
19049427 10.1021/jm800888q Cytochrome P450 1A2 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
18672861 10.1021/jm800377h Cytochrome P450 11B2, mitochondrial 1
18672861 10.1021/jm800377h Cytochrome P450 11B1, mitochondrial 1
18672861 10.1021/jm800377h Unchecked 1
18672861 10.1021/jm800377h Cytochrome P450 1A2 1
19049427 10.1021/jm800888q Steroid 17-alpha-hydroxylase/17,20 lyase 1
19049427 10.1021/jm800888q Aromatase 1

Data from ChEMBL 36 via Core Engine