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Compound Detail

CHEMBL221946

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CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCc1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221946
Phase Preclinical
Structure Type MOL
InChI Key SUKPQDCQTRREQV-IALFWVKVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
3.81
ALogP
3
HBA
2
HBD
77.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31NO4
MW 373.49
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.41

Activity Summary

Ki 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E2 receptor EP4 subtype
CHEMBL1836
 Ki 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E2 receptor EP4 subtype Ki = 900.0 nM 6.05 Binding affinity to human EP4 receptor 15566283

Literature References

PubMed DOI Target Context # Activities
15566283 10.1021/jm049290a Prostaglandin E2 receptor EP4 subtype 2
15566283 10.1021/jm049290a Prostaglandin E2 receptor EP1 subtype 1
15566283 10.1021/jm049290a Prostaglandin E2 receptor EP2 subtype 1
15566283 10.1021/jm049290a Prostaglandin E2 receptor EP3 subtype 1

Data from ChEMBL 36 via Core Engine