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Compound Detail

CHEMBL4516292

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CC(O)(COc1ccc(C#N)cc1C(F)(F)F)C(=O)Nc1ccc(C#N)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4516292
Phase Preclinical
Structure Type MOL
InChI Key RXKMFJUZODRIHI-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

457.3
MW (Da)
4.24
ALogP
5
HBA
2
HBD
106.1
PSA (Ų)
0.65
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 C20H13F6N3O3
MW 457.33
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.01

Activity Summary

IC50 5 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
 IC50 6.13 6.13 736.0 1
LNCaP
CHEMBL612518
 IC50 5.03 5.03 9390.0 1
VCaP
CHEMBL4296508
 IC50 4.75 4.75 17700.0 1
CWR22R
CHEMBL612657
 IC50 4.73 4.73 18450.0 1
DU-145
CHEMBL613508
 IC50 4.56 4.56 27520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 736.0 nM 6.13 Antagonist activity at rat androgen receptor fused with DNA-binding domain of GA... 27131065
LNCaP IC50 = 9390.0 nM 5.03 Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... 27131065
VCaP IC50 = 17700.0 nM 4.75 Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... 27131065
CWR22R IC50 = 18450.0 nM 4.73 Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... 27131065
DU-145 IC50 = 27520.0 nM 4.56 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 Androgen receptor 3
27131065 10.1016/j.ejmech.2016.04.052 CWR22R 2
27131065 10.1016/j.ejmech.2016.04.052 DU-145 2
27131065 10.1016/j.ejmech.2016.04.052 LNCaP 2
27131065 10.1016/j.ejmech.2016.04.052 VCaP 2
27131065 10.1016/j.ejmech.2016.04.052 No relevant target 2

Data from ChEMBL 36 via Core Engine