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Compound Detail

CHEMBL1916239

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CC(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916239
Phase Preclinical
Structure Type MOL
InChI Key URADNFWSEYDNBU-SHTZXODSSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.90
ALogP
3
HBA
1
HBD
62.1
PSA (Ų)
0.90
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 C18H21F3N2O2
MW 354.37
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.9 6.9 126.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 126.0 nM 6.9 Antagonist activity at human AR overexpressed in human LNCAP cells by luciferase... 21936524

Literature References

PubMed DOI Target Context # Activities
21936524 10.1021/jm201059s Androgen receptor 2
21936524 10.1021/jm201059s Liver microsomes 1
21936524 10.1021/jm201059s No relevant target 1

Data from ChEMBL 36 via Core Engine