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Compound Detail

CHEMBL3706887

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O=c1cc(C(F)(F)F)c2ccc(NC3CCCCC3)cc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3706887
Phase Preclinical
Structure Type MOL
InChI Key JFHYFIYBILOOPW-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

310.3
MW (Da)
4.29
ALogP
2
HBA
2
HBD
44.9
PSA (Ų)
0.87
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 C16H17F3N2O
MW 310.32
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 6.29
Ki 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.29 6.29 507.0 1
Androgen receptor
CHEMBL1871
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 507.0 nM 6.29 Antagonist activity at human androgen receptor expressed in CV1 cells 17257838
Androgen receptor Ki = 1000.0 nM 6.0 Binding affinity to 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