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Compound Detail

CHEMBL3809922

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

Basic Information

ChEMBL ID CHEMBL3809922
Phase Preclinical
Structure Type BOTH
InChI Key XMNVXXZMXBRARI-JQWIXIFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
-0.21
ALogP
5
HBA
3
HBD
110.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H27N3O4
MW 301.39
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.19

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 10000.0 nM 5.0 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