Compound Detail
CHEMBL3287049
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CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(F)cc3s1)c1c(O)ccc(Cl)c12
Basic Information
| ChEMBL ID | CHEMBL3287049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACVSRSHOAKOROK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
594.2
MW (Da)
7.97
ALogP
6
HBA
3
HBD
80.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.22
Ki 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Platelet CHEMBL4296519 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 0.06 | nM | 10.22 | Antagonist activity at P2Y1 receptor in human platelets by FLIPR assay in presen... | 24513044 |
| P2Y purinoceptor 1 | Ki | = | 3.8 | nM | 8.42 | Scintillation Proximity Assay (SPA): A SPA membrane binding assay was used to id... | - |
| Platelet | IC50 | = | 230.0 | nM | 6.64 | Inhibition of ADP-induced platelet aggregation in platelet-rich human plasma | 24513044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24513044 | 10.1016/j.bmcl.2014.01.066 | Liver microsome | 2 |
| 24513044 | 10.1016/j.bmcl.2014.01.066 | Platelet | 1 |
| 24513044 | 10.1016/j.bmcl.2014.01.066 | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine