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Compound Detail

CHEMBL3127999

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O=C(/C=C/c1cscn1)/C=C/c1cscn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127999
Phase Preclinical
Structure Type MOL
InChI Key KKNMXYQPEVZOAH-ZPUQHVIOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.90
ALogP
5
HBA
0
HBD
42.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8N2OS2
MW 248.33
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 7.03 7.03 94.0 1
DU-145
CHEMBL613508
 IC50 7.02 7.02 96.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 94.0 nM 7.03 Cytotoxicity against human PC3 cells after 5 days by trypan blue exclusion assay 24531225
DU-145 IC50 = 96.0 nM 7.02 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