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Compound Detail

CHEMBL9298

FADROZOLE
🧪 Phase II
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🧪 Phase II
N#Cc1ccc(C2CCCc3cncn32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9298
Name FADROZOLE
Phase Phase II
Structure Type MOL
InChI Key CLPFFLWZZBQMAO-UHFFFAOYSA-N

Known Names

Fadrozol Fadrozole
6
Targets
91
Activities
2
Assay Types
8
PK Parameters
20
Publications
2
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
Chirality Racemic
USAN Stem -rozole
USAN Year 1990

Extended Properties

Molecular Formula C14H13N3
MW 223.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.71

Activity Summary

IC50 87 meas. best 9.1
Ki 4 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 10.3 9.285 0.1 4
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 9.1 8.628 0.8 30
Aromatase
CHEMBL1978
 IC50 8.52 7.5163 3.0 30
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 8.2 7.8835 6.3 23
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
Cytochrome P450 11B2, mitochondrial
CHEMBL3621020
 IC50 6.72 6.72 190.0 1
Cytochrome P450 11B2, mitochondrial
CHEMBL3237
 IC50 6.22 6.22 600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3575.0 ng.hr.mL-1 Rattus norvegicus
AUC 3207.0 ng.hr.mL-1 Rattus norvegicus
Cmax 2033.32 nM Rattus norvegicus
Cmax 2109.46 nM Rattus norvegicus
T1/2 2.2 hr Rattus norvegicus
T1/2 3.2 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 0.05 nM 10.3 Competitive inhibition of human aromatase using dibenzylfluorescein substrate af... 22386564
Aromatase Ki = 0.6 nM 9.22 Inhibition constant for human aromatase cytochrome P450 19A1 activity 9871704
Cytochrome P450 11B2, mitochondrial IC50 = 0.8 nM 9.1 Inhibition of human CYP11B2 expressed in V79MZh cells using [14C]-11-deoxycortic... 22861193
Cytochrome P450 11B2, mitochondrial IC50 = 0.8 nM 9.1 Inhibition of human CYP11B2 expressed in V79 MZh cells using [14C]-deoxycorticos... 25711516
Cytochrome P450 11B2, mitochondrial IC50 = 0.8 nM 9.1 Inhibition of CYP11B2 in human V79MZ cells using [3H]-11-deoxycorticosterone as ... 25528333
Cytochrome P450 11B2, mitochondrial IC50 = 0.8 nM 9.1 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23281812
Cytochrome P450 11B2, mitochondrial IC50 = 0.8 nM 9.1 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using deoxycortico... 24899257
Cytochrome P450 11B2, mitochondrial IC50 = 0.8 nM 9.1 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23363058
Cytochrome P450 11B2, mitochondrial IC50 = 0.8 nM 9.1 Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-... 23859149
Cytochrome P450 11B2, mitochondrial IC50 = 0.8 nM 9.1 Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [3H]-11-deoxy... 25462268
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition of human CYP11B2 expressed in V79 11B2 cells 16570918
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hams... 15743198
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -
Cytochrome P450 11B2, mitochondrial IC50 = 1.0 nM 9.0 Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) wer... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
18672861 10.1021/jm800377h Rattus norvegicus 4
19049427 10.1021/jm800888q Rattus norvegicus 4
11262078 10.1021/jm000955s Aromatase 3
26005536 10.1021/acsmedchemlett.5b00054 Rhesus monkey 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
16570918 10.1021/jm060055x Cytochrome P450 11B2, mitochondrial 2
25528333 10.1016/j.ejmech.2014.12.022 Cytochrome P450 11B2, mitochondrial 2
22386564 10.1016/j.bmc.2012.01.047 Aromatase 2
16220979 10.1021/jm0503704 Cytochrome P450 11B2, mitochondrial 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 2
15743198 10.1021/jm0492397 Cytochrome P450 11B2, mitochondrial 2
37468498 10.1038/s41467-023-40064-9 Beta-1 adrenergic receptor 2
26403853 10.1021/acs.jmedchem.5b00851 Cytochrome P450 11B2, mitochondrial 2
15771425 10.1021/jm049600p Cytochrome P450 11B2, mitochondrial 2
15771425 10.1021/jm049600p Cytochrome P450 11B1, mitochondrial 2
9871704 10.1016/s0960-894x(98)00157-7 Aromatase 2
1825337 10.1021/jm00106a038 Aromatase 2
7783141 10.1021/jm00012a009 Cytochrome P450 11B2, mitochondrial 2

Data from ChEMBL 36 via Core Engine