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Compound Detail

CHEMBL377770

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Fc1ccc(Cn2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377770
Phase Preclinical
Structure Type MOL
InChI Key LOHJXVMUYVDWOW-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

176.2
MW (Da)
2.07
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H9FN2
MW 176.19
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -2.18

Activity Summary

IC50 9 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 6.48 6.48 330.0 2
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.31 6.31 489.8 2
Aromatase
CHEMBL1978
 IC50 6.06 6.06 880.0 1
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL4430
 IC50 4.95 4.44 11260.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 330.0 nM 6.48 Inhibition of human CYP11B2 expressed in chinese hamster V79 cells 20121113
Cytochrome P450 11B2, mitochondrial IC50 = 331.13 nM 6.48 Inhibition of human CYP11B2 expressed in chinese hamster V79 cells 20121113
Cytochrome P450 11B1, mitochondrial IC50 = 494.0 nM 6.31 Inhibition of human CYP11B1 expressed in chinese hamster V79 cells 20121113
Cytochrome P450 11B1, mitochondrial IC50 = 489.78 nM 6.31 Inhibition of human CYP11B1 expressed in chinese hamster V79 cells 20121113
Aromatase IC50 = 880.0 nM 6.06 Inhibition of aromatase 19608417
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 11260.0 nM 4.95 Inhibition of rat testis 17,20 lyase component of P450-17alpha 16870430
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 18440.0 nM 4.73 Inhibition of rat microsomal 17,20-lyase component of P450-17alpha 16750362
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 86580.0 nM 4.06 Inhibition of rat microsomal 17-alpha-hydroxylase component of P450-17alpha 16750362
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 96460.0 nM 4.02 Inhibition of rat testis 17-alpha-hydroxylase component of P450-17alpha 16870430

Literature References

PubMed DOI Target Context # Activities
16870430 10.1016/j.bmcl.2006.06.092 Steroid 17-alpha-hydroxylase/17,20 lyase 4
16750362 10.1016/j.bmcl.2006.05.070 Steroid 17-alpha-hydroxylase/17,20 lyase 2
20121113 10.1021/jm901356d Cytochrome P450 11B1, mitochondrial 2
20121113 10.1021/jm901356d Cytochrome P450 11B2, mitochondrial 2
19608417 10.1016/j.bmcl.2009.06.070 Aromatase 1
20121113 10.1021/jm901356d Unchecked 1

Data from ChEMBL 36 via Core Engine