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Compound Detail

CHEMBL4754501

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C[C@@](O)(COc1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754501
Phase Preclinical
Structure Type MOL
InChI Key JNGVJMBLXIUVRD-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

389.3
MW (Da)
3.22
ALogP
5
HBA
2
HBD
106.1
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14F3N3O3
MW 389.33
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 4.0 nM 8.4 Binding affinity to Androgen receptor (unknown origin) assessed as inhibition co... 35063736

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
35063736 10.1016/j.ejmech.2022.114119 Androgen receptor 1

Data from ChEMBL 36 via Core Engine