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Compound Detail

CHEMBL3706884

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C=CC(C)(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3706884
Phase Preclinical
Structure Type MOL
InChI Key JGCAPFPVSHXPRA-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
3.92
ALogP
2
HBA
2
HBD
44.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15F3N2O
MW 296.29
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.91
Ki 1 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 6.93 6.93 118.0 1
Androgen receptor
CHEMBL1871
 IC50 6.91 6.91 122.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 118.0 nM 6.93 Binding affinity to human androgen receptor expressed in CV1 cells 17257838
Androgen receptor IC50 = 122.0 nM 6.91 Antagonist activity at human androgen receptor expressed in CV1 cells 17257838

Literature References

PubMed DOI Target Context # Activities
17257838 10.1016/j.bmcl.2007.01.007 Androgen receptor 3

Data from ChEMBL 36 via Core Engine