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Compound Detail

CHEMBL146858

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CC1(C)NC(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL146858
Phase Preclinical
Structure Type MOL
InChI Key CYCKLVAQENOQPG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

297.2
MW (Da)
2.41
ALogP
3
HBA
1
HBD
73.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10F3N3O2
MW 297.24
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.62

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 8.22 8.22 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 6.0 nM 8.22 Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR... 14613328
Androgen receptor IC50 = 6.0 nM 8.22 Inhibition of [3H]mibolerone binding to human Androgen receptor of PC3/AR Cell L... 15509168

Literature References

PubMed DOI Target Context # Activities
14613328 10.1021/jm0303305 Androgen receptor 2
15509168 10.1021/jm0495226 Androgen receptor 2

Data from ChEMBL 36 via Core Engine