Compound Detail
CHEMBL3314311
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CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)cc(F)c(-c3ccc(Cl)cc3)c21
Basic Information
| ChEMBL ID | CHEMBL3314311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKKHXSFPYJSHCX-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
586.0
MW (Da)
8.82
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.97
Ki 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 8.97 | 8.1833 | 1.1 | 3 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 7.85 | 7.85 | 14.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.3 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| T1/2 | 12.0 | hr | Rattus norvegicus |
| Vd | 0.4 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 1.06 | nM | 8.97 | Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM ... | 24931384 |
| P2Y purinoceptor 1 | IC50 | = | 1.1 | nM | 8.96 | Antagonist activity at human P2Y1 by FLIPR assay | 27413802 |
| P2Y purinoceptor 1 | Ki | = | 14.0 | nM | 7.85 | Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to id... | - |
| P2Y purinoceptor 1 | Ki | = | 14.0 | nM | 7.85 | Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to id... | - |
| Unchecked | IC50 | = | 87.0 | nM | 7.06 | Antagonist activity at P2Y1 receptor in platelet-enriched rabbit plasma assessed... | 24931384 |
| P2Y purinoceptor 1 | IC50 | = | 240.0 | nM | 6.62 | Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed ... | 24931384 |
| Phospholipase A2, membrane associated | IC50 | = | 240.0 | nM | 6.62 | Antagonist activity at human pA2 by FLIPR assay | 27413802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24931384 | 10.1021/jm5006226 | Oryctolagus cuniculus | 11 |
| 24931384 | 10.1021/jm5006226 | Rattus norvegicus | 4 |
| 24931384 | 10.1021/jm5006226 | P2Y purinoceptor 1 | 2 |
| 24931384 | 10.1021/jm5006226 | Liver microsome | 2 |
| 24931384 | 10.1021/jm5006226 | Liver | 1 |
| 24931384 | 10.1021/jm5006226 | Unchecked | 1 |
| 24931384 | 10.1021/jm5006226 | No relevant target | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 1 | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | Phospholipase A2, membrane associated | 1 |
Data from ChEMBL 36 via Core Engine