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Compound Detail

CHEMBL3128095

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O=C1/C(=C/c2nccs2)CCC/C1=C\c1nccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128095
Phase Preclinical
Structure Type MOL
InChI Key OXNFIQNAFYFHMA-GFULKKFKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.82
ALogP
5
HBA
0
HBD
42.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2OS2
MW 288.40
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.96 6.96 110.0 1
DU-145
CHEMBL613508
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 110.0 nM 6.96 Cytotoxicity against human PC3 cells after 5 days by trypan blue exclusion assay 24531225
DU-145 IC50 = 120.0 nM 6.92 Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass... 24531225

Literature References

PubMed DOI Target Context # Activities
24531225 10.1016/j.ejmech.2014.01.041 PC-3 1
24531225 10.1016/j.ejmech.2014.01.041 DU-145 1

Data from ChEMBL 36 via Core Engine