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Compound Detail

CHEMBL4083012

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N#CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083012
Phase Preclinical
Structure Type MOL
InChI Key ZZKIQQDWLFVAHC-RYUDHWBXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

275.7
MW (Da)
1.59
ALogP
4
HBA
1
HBD
88.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10ClN3O2
MW 275.69
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 14.0 nM 7.85 Displacement of [3H]mibolerone from human AR after 3 hrs 28454849

Literature References

PubMed DOI Target Context # Activities
28454849 10.1016/j.bmc.2017.04.018 Androgen receptor 2
28454849 10.1016/j.bmc.2017.04.018 Liver 2

Data from ChEMBL 36 via Core Engine