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Compound Detail

CHEMBL31215

S-FADROZOLE
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N#Cc1ccc([C@@H]2CCCc3cncn32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31215
Name S-FADROZOLE
Phase Preclinical
Structure Type MOL
InChI Key CLPFFLWZZBQMAO-AWEZNQCLSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
2.68
ALogP
3
HBA
0
HBD
41.6
PSA (Ų)
0.75
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 C14H13N3
MW 223.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.71

Activity Summary

IC50 8 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 8.49 8.01 3.2 3
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 7.4 7.085 40.0 2
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 7.4 7.19 40.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 3.2 nM 8.49 In vitro inhibition of human placental Cytochrome P450 19A1 8496907
Aromatase IC50 = 16.98 nM 7.77 Inhibition of human placental microsome CYP19 16279787
Aromatase IC50 = 17.0 nM 7.77 Inhibition of human placental microsome CYP19 16279787
Cytochrome P450 11B1, mitochondrial IC50 = 40.0 nM 7.4 Inhibition of human CYP11B1 expressed in chinese hamster V79 cells 20121113
Cytochrome P450 11B2, mitochondrial IC50 = 40.0 nM 7.4 Inhibition of human aldosterone synthase expressed in V79 MZ cells pretreated wi... 24422519
Cytochrome P450 11B2, mitochondrial IC50 = 40.0 nM 7.4 Inhibition of human CYP11B2 expressed in V79 cells using 11-deoxycorticosteron a... 35975976
Cytochrome P450 11B2, mitochondrial IC50 = 171.0 nM 6.77 Inhibition of human CYP11B2 expressed in chinese hamster V79 cells 20121113
Cytochrome P450 11B1, mitochondrial IC50 = 171.0 nM 6.77 Inhibition of human CYP11B1 expressed in V79 MZ cells pretreated with compound f... 24422519

Literature References

PubMed DOI Target Context # Activities
8496907 10.1021/jm00062a012 Aromatase 2
16279787 10.1021/jm058042r Aromatase 2
16279787 10.1021/jm058042r Steroid 17-alpha-hydroxylase/17,20 lyase 1
20121113 10.1021/jm901356d Cytochrome P450 11B1, mitochondrial 1
20121113 10.1021/jm901356d Cytochrome P450 11B2, mitochondrial 1
20121113 10.1021/jm901356d Unchecked 1
24422519 10.1021/jm401430e Cytochrome P450 11B1, mitochondrial 1
24422519 10.1021/jm401430e Cytochrome P450 11B2, mitochondrial 1
35975976 10.1021/acs.jmedchem.2c01037 Cytochrome P450 11B2, mitochondrial 1

Data from ChEMBL 36 via Core Engine