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Compound Detail

CHEMBL237472

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CC(C)(C)CN(CC(F)(F)F)c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237472
Phase Preclinical
Structure Type MOL
InChI Key SSCNATXKRJIYOP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.3
MW (Da)
4.96
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.76
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 C17H18F6N2O
MW 380.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.05

Activity Summary

EC50 1 meas. best 8.74
Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 8.74 8.74 1.8 1
Androgen receptor
CHEMBL1871
 Ki 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 1.8 nM 8.74 Agonist activity at human AR 17267219
Androgen receptor Ki = 12.0 nM 7.92 Binding affinity to human AR 17267219

Literature References

PubMed DOI Target Context # Activities
17267219 10.1016/j.bmcl.2007.01.001 Androgen receptor 5

Data from ChEMBL 36 via Core Engine