Compound Detail
CHEMBL3314320
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CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
Basic Information
| ChEMBL ID | CHEMBL3314320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRUZSZMYHPVHLO-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
680.7
MW (Da)
9.41
ALogP
5
HBA
3
HBD
77.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.05
Ki 1 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 10.05 | 8.45 | 0.1 | 2 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 7.65 | 7.65 | 22.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 0.09 | nM | 10.05 | Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM ... | 24931384 |
| P2Y purinoceptor 1 | Ki | = | 22.5 | nM | 7.65 | Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to id... | - |
| P2Y purinoceptor 1 | IC50 | = | 140.0 | nM | 6.85 | Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed ... | 24931384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24931384 | 10.1021/jm5006226 | Rattus norvegicus | 3 |
| 24931384 | 10.1021/jm5006226 | P2Y purinoceptor 1 | 2 |
| 24931384 | 10.1021/jm5006226 | Liver microsome | 2 |
| 24931384 | 10.1021/jm5006226 | Liver | 1 |
Data from ChEMBL 36 via Core Engine