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Compound Detail

CHEMBL2036334

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O=C1/C(=C/c2ccc(O)cc2)CSC/C1=C\c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2036334
Phase Preclinical
Structure Type MOL
InChI Key JWKHMEAIKVOQSI-KAVGSWPWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.88
ALogP
4
HBA
2
HBD
57.5
PSA (Ų)
0.82
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 C19H16O3S
MW 324.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.01

Activity Summary

IC50 3 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.37 5.37 4270.0 1
PC-3
CHEMBL390
 IC50 5.08 5.08 8230.0 1
PANC-1
CHEMBL614139
 IC50 4.92 4.92 11960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 4270.0 nM 5.37 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 8230.0 nM 5.08 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 11960.0 nM 4.92 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677

Literature References

PubMed DOI Target Context # Activities
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1

Data from ChEMBL 36 via Core Engine