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Compound Detail

CHEMBL1172779

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Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172779
Phase Preclinical
Structure Type MOL
InChI Key KOYRCBKCALKGKO-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
3.75
ALogP
3
HBA
2
HBD
53.4
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 C18H15NO2
MW 277.32
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.13

Activity Summary

IC50 10 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 7.28 7.28 52.0 2
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 6.02 6.02 948.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 5.85 5.85 1400.0 2
Aromatase
CHEMBL1978
 IC50 5.61 5.61 2440.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.12 5.12 7580.0 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 = 52.0 nM 7.28 Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 ... 20550118
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 52.0 nM 7.28 Inhibition of human CYP17 expressed in Escherichia coli 20684610
Cytochrome P450 11B2, mitochondrial IC50 = 948.0 nM 6.02 Inhibition of human CYP11B2 expressed in hamster V79MZh cells 20550118
Cytochrome P450 11B2, mitochondrial IC50 = 948.0 nM 6.02 Inhibition of human CYP11B2 expressed in hamster fibroblast 20684610
Cytochrome P450 11B1, mitochondrial IC50 = 1400.0 nM 5.85 Inhibition of human CYP11B1 expressed in hamster V79MZh cells 20550118
Cytochrome P450 11B1, mitochondrial IC50 = 1400.0 nM 5.85 Inhibition of human CYP11B1 expressed in hamster fibroblast 20684610
Aromatase IC50 = 2440.0 nM 5.61 Inhibition of CYP19 in human placental microsomes 20550118
Aromatase IC50 = 2440.0 nM 5.61 Inhibition of human placental CYP19 20684610
Cytochrome P450 3A4 IC50 = 7580.0 nM 5.12 Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes 20550118
Cytochrome P450 3A4 IC50 = 7580.0 nM 5.12 Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect micros... 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 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