Compound Detail
CHEMBL1641811
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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 | CHEMBL1641811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCLHCCNXVIOFPI-RHSMWYFYSA-N |
1
Targets
3
Activities
2
Assay Types
4
PK Parameters
6
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 2 meas. best 8.92
Ki 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.92 | 8.58 | 1.2 | 2 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.47 | 8.47 | 3.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 84.0 | % | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| Vd | 0.67 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | IC50 | = | 1.2 | nM | 8.92 | Antagonist activity at CRTH2 in human eosinophil assessed as effect of cellular ... | 21185722 |
| Prostaglandin D2 receptor 2 | Ki | = | 3.4 | nM | 8.47 | Displacement of radioligand from human CRTH2 expressed in HEK293 cells by compet... | 21185722 |
| Prostaglandin D2 receptor 2 | IC50 | = | 5.7 | nM | 8.24 | 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 | Rattus norvegicus | 4 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Prostaglandin D2 receptor 2 | 3 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Prostaglandin D2 receptor | 1 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Thromboxane A2 receptor | 1 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Cytochrome P450 2C9 | 1 |
| 21185722 | 10.1016/j.bmcl.2010.11.084 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine