Compound Detail
CHEMBL4561017
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CC(C)(C)c1ccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2ccccc2F)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL4561017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIMQEAUQJNVKAC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4596258 |
| Active Moiety | CHEMBL4596258 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
4.41
ALogP
5
HBA
2
HBD
99.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype CHEMBL1881 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin E2 receptor EP2 subtype | EC50 | = | 45.0 | nM | 7.35 | Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells ass... | 29995405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29995405 | 10.1021/acs.jmedchem.8b00808 | Prostaglandin E2 receptor EP2 subtype | 1 |
Data from ChEMBL 36 via Core Engine