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Compound Detail

CHEMBL3746542

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COc1ccccc1OC(=O)N(Nc1ccccc1)S(=O)(=O)c1ccc(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3746542
Phase Preclinical
Structure Type MOL
InChI Key RXEDKUYJNGCQJE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.22
ALogP
6
HBA
1
HBD
84.9
PSA (Ų)
0.61
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 C21H20N2O5S
MW 412.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 7.47 7.47 34.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 34.1 nM 7.47 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