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Compound Detail

CHEMBL3809116

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3809116
Phase Preclinical
Structure Type BOTH
InChI Key OCMQTALHBUOBFN-GJZGRUSLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
-0.60
ALogP
5
HBA
5
HBD
150.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N4O5
MW 392.46
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 400.0 nM 6.4 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
27019010 10.1021/acs.jmedchem.6b00134 Unchecked 1

Data from ChEMBL 36 via Core Engine