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Compound Detail

CHEMBL3128008

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CN1C/C(=C\c2nccs2)C(=O)/C(=C/c2nccs2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3128008
Phase Preclinical
Structure Type MOL
InChI Key AQGCUCBEJGCLHH-JMQWPVDRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
2.58
ALogP
6
HBA
0
HBD
46.1
PSA (Ų)
0.80
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 C14H13N3OS2
MW 303.41
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 7.34 7.34 46.0 1
PC-3
CHEMBL390
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 46.0 nM 7.34 Cytotoxicity against human DU145 cells after 5 days by trypan blue exclusion ass... 24531225
PC-3 IC50 = 420.0 nM 6.38 Cytotoxicity against human PC3 cells after 5 days by trypan blue exclusion assay 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