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Compound Detail

CHEMBL3746349

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COc1ccc(OC(=O)N(Nc2ccccc2)S(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746349
Phase Preclinical
Structure Type MOL
InChI Key AXJQSYVVJBVNAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.91
ALogP
6
HBA
1
HBD
84.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O5S
MW 398.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.23 6.23 584.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 584.0 nM 6.23 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

Data from ChEMBL 36 via Core Engine