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Compound Detail

CHEMBL3810231

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CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3810231
Phase Preclinical
Structure Type MOL
InChI Key MWOJWUBBCZRMTB-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
1.14
ALogP
4
HBA
3
HBD
104.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N2O5
MW 308.33
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 55000.0 nM 4.26 Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2a... 27019010

Literature References

PubMed DOI Target Context # Activities
27019010 10.1021/acs.jmedchem.6b00134 Prostaglandin G/H synthase 2 1
27019010 10.1021/acs.jmedchem.6b00134 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine