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Compound Detail

CHEMBL230694

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Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230694
Phase Preclinical
Structure Type MOL
InChI Key NEBMAENHCRCHNW-PWSUYJOCSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

339.3
MW (Da)
1.79
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12F3N3O3
MW 339.27
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.62

Activity Summary

EC50 1 meas. best 8.44
Ki 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 8.54 8.54 2.9 1
Androgen receptor
CHEMBL1871
 EC50 8.44 8.44 3.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 2.9 nM 8.54 Binding affinity to human AR 17292608
Androgen receptor EC50 = 3.6 nM 8.44 Agonist activity at human AR 17292608

Literature References

PubMed DOI Target Context # Activities
17292608 10.1016/j.bmcl.2007.01.076 Androgen receptor 2

Data from ChEMBL 36 via Core Engine