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Compound Detail

CHEMBL161980

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C[C@H]1CC[C@@H]2[C@H](C1)c1cc3c(C(F)(F)F)cc(=O)n(C)c3cc1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161980
Phase Preclinical
Structure Type MOL
InChI Key YQTCSWKPQXVKOV-FIXISWKDSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
4.28
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21F3N2O
MW 350.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 7.27
Ki 1 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.27 7.27 54.0 1
Androgen receptor
CHEMBL1871
 Ki 7.11 7.11 78.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 54.0 nM 7.27 Antagonistic activity (IC50) against human androgen receptor (hAR) in co-transfe... 9871534
Androgen receptor Ki = 78.0 nM 7.11 Binding affinity against Androgen receptor transfected into COS cells 9871534

Literature References

PubMed DOI Target Context # Activities
9871534 10.1016/s0960-894x(98)00107-3 Androgen receptor 5

Data from ChEMBL 36 via Core Engine