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Compound Detail

CHEMBL3582472

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Fc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582472
Phase Preclinical
Structure Type MOL
InChI Key ZCWSKWSPXNSPLS-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
9
PK Parameters
17
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
3.85
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.72
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 C15H10F3N3
MW 289.26
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.52

Activity Summary

IC50 4 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 8.33 8.33 4.7 1
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.36 6.36 435.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 IC50 5.6 5.6 2490.0 1
Aromatase
CHEMBL1978
 IC50 5.35 5.35 4513.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
CL 37.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Macaca mulatta
CL 10.0 mL.min-1.kg-1 Macaca mulatta
F 86.0 % Rattus norvegicus
F 53.0 % Macaca mulatta
Fu 0.14 - Rattus norvegicus
Fu 0.23 - Macaca mulatta
T1/2 7.4 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 11B2, mitochondrial IC50 = 4.7 nM 8.33 Inhibition of human CYP11B2 expressed in V79 cells incubated for 1 hr before 11-... 26005536
Cytochrome P450 11B1, mitochondrial IC50 = 435.0 nM 6.36 Inhibition of human CYP11B1 expressed in V79 cells incubated for 1 hr before 11-... 26005536
Alpha-2B adrenergic receptor IC50 = 2490.0 nM 5.6 Inhibition of adrenergic alpha-2B receptor (unknown origin) 26005536
Aromatase IC50 = 4513.0 nM 5.35 Inhibition of CYP19 (unknown origin) using MFC substrate incubated for 30 mins 26005536

Literature References

PubMed DOI Target Context # Activities
26005536 10.1021/acsmedchemlett.5b00054 Rhesus monkey 4
26005536 10.1021/acsmedchemlett.5b00054 Unchecked 3
26005536 10.1021/acsmedchemlett.5b00054 Rattus norvegicus 3
26005536 10.1021/acsmedchemlett.5b00054 Plasma 2
26005536 10.1021/acsmedchemlett.5b00054 Cytochrome P450 11B2, mitochondrial 2
26005536 10.1021/acsmedchemlett.5b00054 Steroid 21-hydroxylase 1
26005536 10.1021/acsmedchemlett.5b00054 ADMET 1
26005536 10.1021/acsmedchemlett.5b00054 Voltage-dependent L-type calcium channel subunit alpha-1C 1
26005536 10.1021/acsmedchemlett.5b00054 Sodium channel protein type 5 subunit alpha 1
26005536 10.1021/acsmedchemlett.5b00054 Alpha-2B adrenergic receptor 1
26005536 10.1021/acsmedchemlett.5b00054 Cytochrome P450 2D6 1
26005536 10.1021/acsmedchemlett.5b00054 Cytochrome P450 2C9 1
26005536 10.1021/acsmedchemlett.5b00054 Cytochrome P450 3A4 1
26005536 10.1021/acsmedchemlett.5b00054 Aromatase 1
26005536 10.1021/acsmedchemlett.5b00054 Steroid 17-alpha-hydroxylase/17,20 lyase 1
26005536 10.1021/acsmedchemlett.5b00054 Liver microsome 1
26005536 10.1021/acsmedchemlett.5b00054 Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine