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Compound Detail

CHEMBL178390

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CC(C)c1ccc2c(c1)c(-c1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178390
Phase Preclinical
Structure Type MOL
InChI Key CICDKQXQQLDOLA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

460.0
MW (Da)
7.79
ALogP
2
HBA
1
HBD
42.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30ClNO2
MW 460.02
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase 2
CHEMBL4411
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase 2 IC50 = 6400.0 nM 5.19 Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1) 15953724

Literature References

PubMed DOI Target Context # Activities
15953724 10.1016/j.bmcl.2005.05.027 Prostaglandin E synthase 2 1

Data from ChEMBL 36 via Core Engine