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Compound Detail

CHEMBL440480

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Cc1ccc(/C=C/c2cc(C)c(O)c(C)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440480
Phase Preclinical
Structure Type MOL
InChI Key VHQWMWQUBBOXMD-FNORWQNLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

244.4
MW (Da)
4.55
ALogP
2
HBA
1
HBD
20.2
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 C15H16OS
MW 244.36
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.77

Activity Summary

IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2094253
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 780.0 nM 6.11 Inhibition of human platelet Prostaglandin G/H synthase 2113949

Literature References

PubMed DOI Target Context # Activities
2113949 10.1021/jm00169a010 Polyunsaturated fatty acid 5-lipoxygenase 3
2113949 10.1021/jm00169a010 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine