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Compound Detail

CHEMBL315053

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O=C(/C=C/c1cccs1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315053
Phase Preclinical
Structure Type MOL
InChI Key VLDDOTFTMZJIEM-CMDGGOBGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
3.64
ALogP
2
HBA
0
HBD
17.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10OS
MW 214.29
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.39

Activity Summary

IC50 3 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL4321
 IC50 5.04 5.04 9020.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL5211
 IC50 5.02 5.02 9500.0 1
Prostaglandin G/H synthase 1
CHEMBL2649
 IC50 4.33 4.33 46200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 9020.0 nM 5.04 Inhibitory activity against murine Prostaglandin G/H synthase 2. 15109651
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 9500.0 nM 5.02 Inhibitory activity against murine lipoxygenase-2. 15109651
Prostaglandin G/H synthase 1 IC50 = 46200.0 nM 4.33 Inhibitory activity against murine prostaglandin G/H synthase 1. 15109651

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9667-4 Pseudomonas aeruginosa 2
- 10.1007/s00044-013-0564-x PBMC 2
- 10.1007/s00044-011-9667-4 Citrobacter freundii 2
- 10.1007/s00044-011-9667-4 Klebsiella pneumoniae 2
- 10.1007/s00044-011-9667-4 Proteus vulgaris 2
- 10.1007/s00044-011-9667-4 Priestia megaterium 2
- 10.1007/s00044-011-9667-4 Escherichia coli 2
- 10.1007/s00044-011-9667-4 Salmonella typhi 2
- 10.1007/s00044-011-9667-4 Micrococcus luteus 2
- 10.1007/s00044-011-9667-4 Serratia marcescens 2
15109651 10.1016/j.bmcl.2004.02.099 Prostaglandin G/H synthase 1 1
19155103 10.1016/j.ejmech.2008.12.011 Nucleic Acid 1
19155103 10.1016/j.ejmech.2008.12.011 NON-PROTEIN TARGET 1
19155103 10.1016/j.ejmech.2008.12.011 HeLa 1
19155103 10.1016/j.ejmech.2008.12.011 HL-60 1
15109651 10.1016/j.bmcl.2004.02.099 Polyunsaturated fatty acid 5-lipoxygenase 1
- 10.1007/s00044-011-9667-4 Aspergillus niger 1
- 10.1007/s00044-011-9667-4 Candida albicans 1
- 10.1007/s00044-011-9667-4 Fusarium verticillioides 1
- 10.1007/s00044-011-9667-4 Aspergillus oryzae 1

Data from ChEMBL 36 via Core Engine