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Compound Detail

CHEMBL1958350

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COc1ccc2c(c1)c(CC(=O)Oc1ccc(CCO)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1958350
Phase Preclinical
Structure Type MOL
InChI Key VDBFBIVPSWDNPN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

477.9
MW (Da)
4.98
ALogP
6
HBA
1
HBD
77.8
PSA (Ų)
0.30
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 C27H24ClNO5
MW 477.94
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 4600.0 nM 5.34 Inhibition of human recombinant COX2 22148253

Literature References

PubMed DOI Target Context # Activities
22148253 10.1021/jm200973j Rattus norvegicus 3
22148253 10.1021/jm200973j Prostaglandin G/H synthase 1 1
22148253 10.1021/jm200973j Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine