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Compound Detail

CHEMBL1916237

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

Basic Information

ChEMBL ID CHEMBL1916237
Phase Preclinical
Structure Type MOL
InChI Key ZFUFVCZHRACWKR-SHTZXODSSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

320.8
MW (Da)
3.53
ALogP
3
HBA
1
HBD
62.1
PSA (Ų)
0.93
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 C17H21ClN2O2
MW 320.82
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.5 7.5 32.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 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 = 32.0 nM 7.5 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