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Compound Detail

CHEMBL64182

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CN(C)CCN1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64182
Phase Preclinical
Structure Type MOL
InChI Key MEACBAWZUYUFSR-GHRIWEEISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
3.93
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H36N2O3S
MW 408.61
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclooxygenase
CHEMBL2095157
 IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclooxygenase IC50 = 340.0 nM 6.47 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