Compound Detail
CHEMBL559316
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Basic Information
| ChEMBL ID | CHEMBL559316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZCGPVBNRJKAGT-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.8
MW (Da)
2.73
ALogP
6
HBA
1
HBD
113.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Ki 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.22 | 7.5625 | 6.0 | 4 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 7.46 | 7.46 | 35.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 77.96 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 67.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 300.0 | nM | Rattus norvegicus |
| F | 8.0 | % | Rattus norvegicus |
| T1/2 | 0.17 | hr | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| Vd | 0.3 | 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 | = | 6.0 | nM | 8.22 | Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell... | 19592244 |
| Prostaglandin D2 receptor 2 | Ki | = | 35.0 | nM | 7.46 | Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells | 19592244 |
| Prostaglandin D2 receptor 2 | Ki | = | 35.0 | nM | 7.46 | Displacement of [3H]-PGD2 from human CRTh2 expressed in CHO-K1 cell membranes in... | - |
| Prostaglandin D2 receptor 2 | IC50 | = | 41.0 | nM | 7.39 | Antagonist activity against human CRTh2 receptor expressed in CHO cells assessed... | 19592244 |
| Prostaglandin D2 receptor 2 | IC50 | = | 41.0 | nM | 7.39 | Antagonist activity against human CRTh2 expressed in CHO-K1 cells assessed as in... | - |
| Prostaglandin D2 receptor 2 | IC50 | = | 56.0 | nM | 7.25 | Antagonist activity against CRTh2 receptor in human whole blood assessed as eosi... | 19592244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Rattus norvegicus | 6 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Prostaglandin D2 receptor 2 | 5 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Caco-2 | 2 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | Plasma | 1 |
| 19592244 | 10.1016/j.bmcl.2009.06.042 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine