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Compound Detail

CHEMBL381755

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O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(Oc3ccccc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381755
Phase Preclinical
Structure Type MOL
InChI Key SDEZJSYVFCHZOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
5.48
ALogP
4
HBA
2
HBD
87.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33NO5
MW 487.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.02

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL4086
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype IC50 = 220.0 nM 6.66 Binding affinity to rat EP4 receptor expressed in HEK293 cells 16442794

Literature References

PubMed DOI Target Context # Activities
16442794 10.1016/j.bmcl.2006.01.018 Prostaglandin E2 receptor EP2 subtype 1
16442794 10.1016/j.bmcl.2006.01.018 Prostaglandin E2 receptor EP4 subtype 1

Data from ChEMBL 36 via Core Engine