Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1173260

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173260
Phase Preclinical
Structure Type MOL
InChI Key SFFLHOMUFWFHRI-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
4.18
ALogP
2
HBA
1
HBD
33.1
PSA (Ų)
0.78
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 C18H14FNO
MW 279.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.49

Activity Summary

IC50 10 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 6.96 6.82 110.0 2
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 6.73 6.73 186.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.46 6.265 351.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 6.05 6.05 896.0 2
Aromatase
CHEMBL1978
 IC50 5.78 5.675 1670.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 110.0 nM 6.96 Inhibition of human CYP11B2 expressed in hamster V79MZh cells 20550118
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 186.0 nM 6.73 Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 ... 20550118
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 186.0 nM 6.73 Inhibition of human CYP17 expressed in Escherichia coli 20684610
Cytochrome P450 11B2, mitochondrial IC50 = 210.0 nM 6.68 Inhibition of human CYP11B2 expressed in hamster fibroblast 20684610
Cytochrome P450 11B1, mitochondrial IC50 = 351.0 nM 6.46 Inhibition of human CYP11B1 expressed in hamster V79MZh cells 20550118
Cytochrome P450 11B1, mitochondrial IC50 = 850.0 nM 6.07 Inhibition of human CYP11B1 expressed in hamster fibroblast 20684610
Cytochrome P450 3A4 IC50 = 896.0 nM 6.05 Inhibition of CYP3A4 expressed in baculovirus infected insect microsomes 20550118
Cytochrome P450 3A4 IC50 = 896.0 nM 6.05 Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect micros... 20684610
Aromatase IC50 = 1670.0 nM 5.78 Inhibition of CYP19 in human placental microsomes 20550118
Aromatase IC50 = 2693.0 nM 5.57 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 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