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Compound Detail

CHEMBL611993

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CC(=O)Nc1ccc(/C(=C/c2ccc(S(C)(=O)=O)cc2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611993
Phase Preclinical
Structure Type MOL
InChI Key LPCXGKFEWGKXLZ-BOPFTXTBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.67
ALogP
4
HBA
2
HBD
100.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO5S
MW 359.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 110.0 nM 6.96 Inhibition of potato tuber 5LOX by polarographic method 20045317

Literature References

PubMed DOI Target Context # Activities
20045317 10.1016/j.bmcl.2009.12.047 Unchecked 1

Data from ChEMBL 36 via Core Engine