Compound Detail
CHEMBL1778521
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C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1778521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJEQIOOQKHUSKG-MAUKXSAKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
3.98
ALogP
3
HBA
1
HBD
62.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Ki 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 30.0 | nM | 7.52 | Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells asses... | 21515053 |
| Prostaglandin D2 receptor 2 | Ki | = | 39.0 | nM | 7.41 | Binding affinity to human CRTH2 receptor expressed in HEK293-EBNA cells by radio... | 21515053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21515053 | 10.1016/j.bmcl.2011.03.085 | Prostaglandin D2 receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine