Compound Detail
CHEMBL1915863
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Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C(C)(C)C(=O)O)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL1915863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRJQIDIZSMYCII-NRFANRHFSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.0
MW (Da)
5.85
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL3933 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8280.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9520.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3192.93 | nM | Rattus norvegicus |
| F | 87.0 | % | Rattus norvegicus |
| T1/2 | 6.5 | hr | Rattus norvegicus |
| T1/2 | 5.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 0.7 | nM | 9.15 | Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... | 21982795 |
| Prostaglandin D2 receptor | IC50 | = | 8.1 | nM | 8.09 | Antagonist activity at prostanoid DP receptor in human platelet rich plasma asse... | 21982795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21982795 | 10.1016/j.bmc.2011.08.065 | Rattus norvegicus | 8 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | Prostaglandin D2 receptor | 2 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | Prostacyclin receptor | 1 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | No relevant target | 1 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine