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Compound Detail

CHEMBL243252

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C[C@@H]1CC[C@H](CO)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243252
Phase Preclinical
Structure Type MOL
InChI Key RJQYEUKBEQAJBR-MWLCHTKSSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
2.90
ALogP
3
HBA
2
HBD
56.3
PSA (Ų)
0.89
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 C16H17F3N2O2
MW 326.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.47

Activity Summary

EC50 1 meas. best 7.68
Ki 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 EC50 7.68 7.68 21.0 1
Androgen receptor
CHEMBL1871
 Ki 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor EC50 = 21.0 nM 7.68 Agonist activity at human androgen receptor by luciferase reporter gene assay 17887661
Androgen receptor Ki = 70.0 nM 7.16 Binding affinity to human AR 17887661

Literature References

PubMed DOI Target Context # Activities
17887661 10.1021/jm070231h Androgen receptor 5

Data from ChEMBL 36 via Core Engine