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Compound Detail

CHEMBL1916242

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CC1(C)[C@H](NC(=O)c2cnccn2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916242
Phase Preclinical
Structure Type MOL
InChI Key UJGHHBVDUKXUCV-IYARVYRRSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.9
MW (Da)
3.61
ALogP
5
HBA
1
HBD
87.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN4O2
MW 384.87
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.09 7.09 82.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.8 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 = 82.0 nM 7.09 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

Data from ChEMBL 36 via Core Engine