Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4527657

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(O)(COc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4527657
Phase Preclinical
Structure Type MOL
InChI Key XBMOTRBJDQVPII-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

432.3
MW (Da)
4.36
ALogP
4
HBA
2
HBD
82.3
PSA (Ų)
0.69
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 C19H14F6N2O3
MW 432.32
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.38

Activity Summary

IC50 4 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 4.82 4.82 15230.0 1
CWR22R
CHEMBL612657
 IC50 4.73 4.73 18700.0 1
VCaP
CHEMBL4296508
 IC50 4.67 4.67 21590.0 1
DU-145
CHEMBL613508
 IC50 4.49 4.49 32120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 15230.0 nM 4.82 Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... 27131065
CWR22R IC50 = 18700.0 nM 4.73 Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... 27131065
VCaP IC50 = 21590.0 nM 4.67 Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... 27131065
DU-145 IC50 = 32120.0 nM 4.49 Antiproliferative activity against human DU145 cells after 96 hrs by propidium i... 27131065

Literature References

PubMed DOI Target Context # Activities
27131065 10.1016/j.ejmech.2016.04.052 No relevant target 2
27131065 10.1016/j.ejmech.2016.04.052 CWR22R 1
27131065 10.1016/j.ejmech.2016.04.052 DU-145 1
27131065 10.1016/j.ejmech.2016.04.052 LNCaP 1
27131065 10.1016/j.ejmech.2016.04.052 VCaP 1

Data from ChEMBL 36 via Core Engine