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Compound Detail

CHEMBL4517405

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C[C@](O)(CSc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517405
Phase Preclinical
Structure Type MOL
InChI Key PSOZYKPKAZMIEH-KRWDZBQOSA-N
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
5.08
ALogP
4
HBA
2
HBD
73.1
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14F6N2O2S
MW 448.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 4 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
VCaP
CHEMBL4296508
 IC50 5.05 5.05 8910.0 1
CWR22R
CHEMBL612657
 IC50 4.88 4.88 13140.0 1
LNCaP
CHEMBL612518
 IC50 4.84 4.84 14310.0 1
DU-145
CHEMBL613508
 IC50 4.71 4.71 19450.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.0765 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
VCaP IC50 = 8910.0 nM 5.05 Antiproliferative activity against human VCaP cells after 96 hrs by propidium io... 27131065
CWR22R IC50 = 13140.0 nM 4.88 Antiproliferative activity against human 22Rv1 cells after 96 hrs by propidium i... 27131065
LNCaP IC50 = 14310.0 nM 4.84 Antiproliferative activity against human LNCAP cells after 96 hrs by propidium i... 27131065
DU-145 IC50 = 19450.0 nM 4.71 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 ADMET 5
27131065 10.1016/j.ejmech.2016.04.052 HepG2 3
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