Compound Detail
CHEMBL3263067
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CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1Nc1nnc(-c3ccc(C(C)(C)C)cc3)s1)c1c(O)ccc(C(F)(F)F)c12
Basic Information
| ChEMBL ID | CHEMBL3263067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHFWFSACFRIJPQ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
9.50
ALogP
7
HBA
2
HBD
64.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.68
Ki 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | IC50 | 9.68 | 8.63 | 0.2 | 2 |
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 7.58 | 7.58 | 26.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4522.82 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 13.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | IC50 | = | 0.21 | nM | 9.68 | Inhibition of P2Y1 receptor in human washed platelets assessed as decrease in 2-... | 24767843 |
| P2Y purinoceptor 1 | IC50 | = | 26.0 | nM | 7.58 | Scintillation Proximity Assay (SPA) Assay: SPA membrane binding assay was used t... | - |
| P2Y purinoceptor 1 | Ki | = | 26.0 | nM | 7.58 | Displacement of [33P]2-MeS-ADP from human cloned P2Y1 receptor expressed in HEK2... | 24767843 |
| NON-PROTEIN TARGET | IC50 | = | 870.0 | nM | 6.06 | Antiplatelet activity in human platelet-rich plasma assessed as inhibition of AD... | 24767843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24767843 | 10.1016/j.bmcl.2014.04.011 | Rattus norvegicus | 5 |
| 24767843 | 10.1016/j.bmcl.2014.04.011 | P2Y purinoceptor 1 | 2 |
| 24767843 | 10.1016/j.bmcl.2014.04.011 | Liver microsome | 2 |
| 24767843 | 10.1016/j.bmcl.2014.04.011 | Plasma | 2 |
| 24767843 | 10.1016/j.bmcl.2014.04.011 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine