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Compound Detail

CHEMBL2147041

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Cc1ccncc1-c1cccc2c1ncn2CC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2147041
Phase Preclinical
Structure Type MOL
InChI Key OFFVLUDFSIUVMI-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
3.97
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.71
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 C15H12F3N3
MW 291.28
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3779754
 IC50 8.7 8.55 2.0 2
Steroid 17-alpha-hydroxylase/17,20 lyase
CHEMBL3522
 IC50 7.92 7.815 12.0 4
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.05 5.05 9000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3582.74 ng.hr.mL-1 Macaca fascicularis
CL 19.0 mL.min-1.kg-1 Macaca fascicularis
Cmax 3000.0 nM Macaca fascicularis
F 97.0 % Macaca fascicularis
Tmax 1.3 hr Macaca fascicularis
Tmax 1.0 hr Macaca fascicularis
Tmax 9.5 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 2.0 nM 8.7 Inhibition of CYP17A1 in cynomolgus monkey adrenal microsomes using [3H]-pregnen... 26819663
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 4.0 nM 8.4 Inhibition of CYP17A1 in cynomolgus monkey using [3H]-pregnenolone as substrate ... 26819663
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 12.0 nM 7.92 Inhibition of CYP17 transfected in human HEK2 cells using [3H]pregnenolone as su... 24900520
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 12.0 nM 7.92 SPA Assay: The assays were performed in U-bottom 384-well optiplates. The final ... -
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 19.0 nM 7.72 Inhibition of human CYP17A1 expressed in HEK293 cell microsomes using [3H]-pregn... 26819663
Steroid 17-alpha-hydroxylase/17,20 lyase IC50 = 20.0 nM 7.7 Inhibition of CYP17A1 in human adrenal microsomes using [3H]-pregnenolone as sub... 26819663
Cytochrome P450 1A2 IC50 = 9000.0 nM 5.05 Inhibition of CYP1A2 (unknown origin) 26819663

Literature References

PubMed DOI Target Context # Activities
26819663 10.1021/acsmedchemlett.5b00310 Cynomolgus monkey 12
26819663 10.1021/acsmedchemlett.5b00310 Steroid 17-alpha-hydroxylase/17,20 lyase 8
26819663 10.1021/acsmedchemlett.5b00310 ADMET 4
26819663 10.1021/acsmedchemlett.5b00310 Unchecked 2
24900520 10.1021/ml300157r Steroid 17-alpha-hydroxylase/17,20 lyase 1
26819663 10.1021/acsmedchemlett.5b00310 Cytochrome P450 1A2 1
26819663 10.1021/acsmedchemlett.5b00310 Liver microsome 1
26819663 10.1021/acsmedchemlett.5b00310 Steroid 21-hydroxylase 1
26819663 10.1021/acsmedchemlett.5b00310 Cytochrome P450 11B1, mitochondrial 1

Data from ChEMBL 36 via Core Engine