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Compound Detail

CHEMBL487944

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CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(Oc4ccc(C5CCCCC5)cc4)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487944
Phase Preclinical
Structure Type MOL
InChI Key YODSJBDYMHTGPU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
7.96
ALogP
4
HBA
1
HBD
60.7
PSA (Ų)
0.30
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 C30H31NO4
MW 469.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.21 7.21 62.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 62.0 nM 7.21 Inhibition of mPGES1 18459759

Literature References

PubMed DOI Target Context # Activities
18459759 10.1021/jm800197b Unchecked 1

Data from ChEMBL 36 via Core Engine