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Compound Detail

CHEMBL4555717

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CC(O)(CSc1ccccc1OC(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555717
Phase Preclinical
Structure Type MOL
InChI Key QYGXWJVCHFRKKM-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

484.4
MW (Da)
4.99
ALogP
6
HBA
2
HBD
101.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14F6N2O5S
MW 484.37
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

IC50 8 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.48 5.48 3278.0 2
CWR22R
CHEMBL612657
 IC50 5.35 5.34 4472.0 2
VCaP
CHEMBL4296508
 IC50 5.33 5.305 4664.0 2
DU-145
CHEMBL613508
 IC50 5.21 5.195 6155.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 3309.0 nM 5.48 Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... 27131065
LNCaP IC50 = 3278.0 nM 5.48 Antiproliferative activity against human LNCAP cells assessed as relative inhibi... 27131065
CWR22R IC50 = 4472.0 nM 5.35 Antiproliferative activity against human 22Rv1 cells assessed as relative inhibi... 27131065
CWR22R IC50 = 4637.0 nM 5.33 Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... 27131065
VCaP IC50 = 4664.0 nM 5.33 Antiproliferative activity against human VCaP cells assessed as relative inhibit... 27131065
VCaP IC50 = 5267.0 nM 5.28 Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... 27131065
DU-145 IC50 = 6155.0 nM 5.21 Antiproliferative activity against human DU145 cells assessed as relative inhibi... 27131065
DU-145 IC50 = 6570.0 nM 5.18 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 CWR22R 4
27131065 10.1016/j.ejmech.2016.04.052 DU-145 4
27131065 10.1016/j.ejmech.2016.04.052 LNCaP 4
27131065 10.1016/j.ejmech.2016.04.052 VCaP 4
27131065 10.1016/j.ejmech.2016.04.052 No relevant target 2

Data from ChEMBL 36 via Core Engine