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Compound Detail

CHEMBL303365

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CC(C)(C)c1cc(/C=C2\CCN(CC(=O)O)S2(=O)=O)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303365
Phase Preclinical
Structure Type MOL
InChI Key HMWUDWRDSPALGF-NTEUORMPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
3.45
ALogP
4
HBA
2
HBD
94.9
PSA (Ų)
0.82
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 C20H29NO5S
MW 395.52
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.27

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2095157
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 3400.0 nM 5.47 In vitro inhibitory effect on production of prostaglandin E2 (PGE2) in rat synov... 10821716

Literature References

PubMed DOI Target Context # Activities
10821716 10.1021/jm9906015 Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine