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Compound Detail

CHEMBL3604189

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CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#Cc2cccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3604189
Phase Preclinical
Structure Type MOL
InChI Key LKAAWQFXTOOVNH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
6.00
ALogP
2
HBA
1
HBD
45.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H29N3O
MW 483.62
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase
CHEMBL5658
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase IC50 = 1.0 nM 9.0 Inhibition of mPGES-1 in IL-1beta-stimulated human A549 cell microsomal membrane... 26088337

Literature References

PubMed DOI Target Context # Activities
26088337 10.1016/j.bmc.2015.05.045 Prostaglandin E synthase 1

Data from ChEMBL 36 via Core Engine