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Compound Detail

CHEMBL2337514

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C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(=O)N(C)C)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337514
Phase Preclinical
Structure Type MOL
InChI Key GKWGLSVLWXPCQU-RBZFPXEDSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

384.9
MW (Da)
2.79
ALogP
5
HBA
1
HBD
80.5
PSA (Ų)
0.88
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 C20H21ClN4O2
MW 384.87
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.09

Activity Summary

IC50 4 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 5.96 5.5625 1100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 1100.0 nM 5.96 Inhibition of wild type Androgen receptor (unknown origin) expressed in Freestyl... 23199477
Androgen receptor IC50 = 1700.0 nM 5.77 Antagonist activity at wild type Androgen receptor (unknown origin) expressed in... 23199477
Androgen receptor IC50 = 3000.0 nM 5.52 Inhibition of Androgen receptor T877A mutant (unknown origin) expressed in Frees... 23199477
Androgen receptor IC50 = 10000.0 nM 5.0 Antagonist activity at Androgen receptor T877A mutant (unknown origin) expressed... 23199477

Literature References

PubMed DOI Target Context # Activities
23199477 10.1016/j.bmc.2012.11.001 Androgen receptor 6

Data from ChEMBL 36 via Core Engine