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Compound Detail

CHEMBL1171987

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Nc1cccc(-c2ccc(Cc3ccncc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1171987
Phase Preclinical
Structure Type MOL
InChI Key MVDKLMQNQSJYHJ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
3.92
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2
MW 260.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.52

Activity Summary

IC50 10 meas. best 6.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.65 6.65 226.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.54 6.54 287.0 2
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 6.04 6.04 921.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.82 5.82 1520.0 2
Aromatase
CHEMBL1978
 IC50 5.55 5.55 2830.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 226.0 nM 6.65 Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 ... 20550118
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 226.0 nM 6.65 Inhibition of human CYP17 expressed in Escherichia coli 20684610
Cytochrome P450 11B1, mitochondrial IC50 = 287.0 nM 6.54 Inhibition of human CYP11B1 expressed in hamster V79MZh cells 20550118
Cytochrome P450 11B1, mitochondrial IC50 = 287.0 nM 6.54 Inhibition of human CYP11B1 expressed in hamster fibroblast 20684610
Cytochrome P450 11B2, mitochondrial IC50 = 921.0 nM 6.04 Inhibition of human CYP11B2 expressed in hamster V79MZh cells 20550118
Cytochrome P450 11B2, mitochondrial IC50 = 921.0 nM 6.04 Inhibition of human CYP11B2 expressed in hamster fibroblast 20684610
Cytochrome P450 3A4 IC50 = 1520.0 nM 5.82 Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes 20550118
Cytochrome P450 3A4 IC50 = 1520.0 nM 5.82 Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect micros... 20684610
Aromatase IC50 = 2830.0 nM 5.55 Inhibition of CYP19 in human placental microsomes 20550118
Aromatase IC50 = 2830.0 nM 5.55 Inhibition of human placental CYP19 20684610

Literature References

PubMed DOI Target Context # Activities
20550118 10.1021/jm100400a Steroid 17-alpha-hydroxylase/17,20 lyase 1
20550118 10.1021/jm100400a Cytochrome P450 11B1, mitochondrial 1
20550118 10.1021/jm100400a Cytochrome P450 11B2, mitochondrial 1
20550118 10.1021/jm100400a Aromatase 1
20550118 10.1021/jm100400a Cytochrome P450 3A4 1
20684610 10.1021/jm100317b Steroid 17-alpha-hydroxylase/17,20 lyase 1
20684610 10.1021/jm100317b Unchecked 1
20684610 10.1021/jm100317b Cytochrome P450 11B1, mitochondrial 1
20684610 10.1021/jm100317b Cytochrome P450 11B2, mitochondrial 1
20684610 10.1021/jm100317b Aromatase 1
20684610 10.1021/jm100317b Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine