Compound Detail
CHEMBL1641812
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C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3cccnc3n2C1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1641812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCLHCCNXVIOFPI-WMLDXEAASA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
3.38
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.13
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 7.68 | 7.68 | 21.1 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 7.13 | 7.13 | 73.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 21.1 | nM | 7.68 | Displacement of radioligand from human CRTH2 expressed in HEK293 cells by compet... | 21185722 |
| Prostaglandin D2 receptor 2 | IC50 | = | 73.8 | nM | 7.13 | Antagonist activity at human CRTH2 expressed in HEK293 cells assessed as inhibit... | 21185722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Prostaglandin D2 receptor 2 | 2 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Prostaglandin D2 receptor | 1 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine