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Compound Detail

CHEMBL4545964

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CC(O)(COc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545964
Phase Preclinical
Structure Type MOL
InChI Key GOMYQUAGFBXFFN-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

448.3
MW (Da)
4.24
ALogP
5
HBA
2
HBD
91.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14F6N2O4
MW 448.32
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.21

Activity Summary

IC50 4 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 4.87 4.87 13560.0 1
CWR22R
CHEMBL612657
 IC50 4.76 4.76 17200.0 1
VCaP
CHEMBL4296508
 IC50 4.75 4.75 17590.0 1
DU-145
CHEMBL613508
 IC50 4.74 4.74 18360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 13560.0 nM 4.87 Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... 27131065
CWR22R IC50 = 17200.0 nM 4.76 Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... 27131065
VCaP IC50 = 17590.0 nM 4.75 Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... 27131065
DU-145 IC50 = 18360.0 nM 4.74 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