Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL100091

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCOCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100091
Phase Preclinical
Structure Type MOL
InChI Key VRMZXIXZKLVSAK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.9
MW (Da)
5.20
ALogP
6
HBA
0
HBD
66.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28ClNO5
MW 457.95
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.84

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 60.0 nM 7.22 In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) ... 10956194

Literature References

PubMed DOI Target Context # Activities
10956194 10.1021/jm000004e Prostaglandin G/H synthase 2 1
10956194 10.1021/jm000004e Prostaglandin G/H synthase 1 1
10956194 10.1021/jm000004e Cyclooxygenase 1

Data from ChEMBL 36 via Core Engine