Compound Detail
CHEMBL3314321
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CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)cc(F)c(-c3ccc(F)cc3)c12
Basic Information
| ChEMBL ID | CHEMBL3314321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MEOSYRMQDNYEEI-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
689.2
MW (Da)
9.17
ALogP
7
HBA
3
HBD
93.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.92
Ki 1 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 9.92 | 9.1275 | 0.1 | 4 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 7.99 | 7.99 | 10.2 | 1 |
| Phospholipase A2, membrane associated CHEMBL3474 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 0.12 | nM | 9.92 | Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM ... | 24931384 |
| P2Y purinoceptor 1 | IC50 | = | 0.12 | nM | 9.92 | Antagonist activity at human P2Y1 by FLIPR assay | 27413802 |
| P2Y purinoceptor 1 | IC50 | = | 0.12 | nM | 9.92 | Inhibition of human P2Y1 by FLIPR assay | 27413802 |
| P2Y purinoceptor 1 | Ki | = | 10.2 | nM | 7.99 | Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to id... | - |
| P2Y purinoceptor 1 | IC50 | = | 180.0 | nM | 6.75 | Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed ... | 24931384 |
| Phospholipase A2, membrane associated | IC50 | = | 180.0 | nM | 6.75 | Antagonist activity at human pA2 by FLIPR assay | 27413802 |
| Unchecked | IC50 | = | 590.0 | nM | 6.23 | Antagonist activity at P2Y1 receptor in platelet-enriched rabbit plasma assessed... | 24931384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24931384 | 10.1021/jm5006226 | Rattus norvegicus | 3 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | ADMET | 3 |
| 24931384 | 10.1021/jm5006226 | P2Y purinoceptor 1 | 2 |
| 24931384 | 10.1021/jm5006226 | Liver microsome | 2 |
| 24931384 | 10.1021/jm5006226 | Oryctolagus cuniculus | 2 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 1 | 2 |
| 24931384 | 10.1021/jm5006226 | Liver | 1 |
| 24931384 | 10.1021/jm5006226 | Unchecked | 1 |
| 24931384 | 10.1021/jm5006226 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24931384 | 10.1021/jm5006226 | P2Y purinoceptor 2 | 1 |
| 24931384 | 10.1021/jm5006226 | P2Y purinoceptor 12 | 1 |
| 24931384 | 10.1021/jm5006226 | No relevant target | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | Phospholipase A2, membrane associated | 1 |
Data from ChEMBL 36 via Core Engine