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Compound Detail

CHEMBL3746498

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CCOc1ccc(OC(=O)N(Nc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746498
Phase Preclinical
Structure Type MOL
InChI Key GHBROVGRPKDFKC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.31
ALogP
7
HBA
1
HBD
94.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O6S
MW 442.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 7.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 7.69 7.69 20.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 20.5 nM 7.69 Suppression of PGE2 production in LPS-induced mouse RAW264.7 cells after 24 hrs ... 26602278

Literature References

PubMed DOI Target Context # Activities
26602278 10.1016/j.bmcl.2015.11.024 RAW264.7 2
26602278 10.1016/j.bmcl.2015.11.024 Prostaglandin E synthase 2

Data from ChEMBL 36 via Core Engine