Compound Detail
CHEMBL1915856
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Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL1915856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHKSNMJTGYQRRJ-FQEVSTJZSA-N |
2
Targets
3
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.0
MW (Da)
5.11
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.36
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Prostaglandin D2 receptor CHEMBL3933 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Prostaglandin D2 receptor CHEMBL3933 | IC50 | 8.12 | 8.12 | 7.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11300.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 8120.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1878.86 | nM | Rattus norvegicus |
| F | 72.0 | % | Rattus norvegicus |
| T1/2 | 6.2 | hr | Rattus norvegicus |
| T1/2 | 5.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 4.4 | nM | 8.36 | Antagonist activity at prostanoid DP receptor in human platelet rich plasma asse... | 21982795 |
| Prostaglandin D2 receptor | Ki | = | 6.4 | nM | 8.19 | Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20... | 21982795 |
| Prostaglandin D2 receptor | IC50 | = | 7.6 | nM | 8.12 | Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... | 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 | 3 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | Cavia porcellus | 2 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | Prostacyclin receptor | 1 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine