Compound Detail
CHEMBL3325630
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CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4cc(C)c(C)cc34)cc2)c1C.Cl
Basic Information
| ChEMBL ID | CHEMBL3325630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONBHKLHUYQXFHE-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3545653 |
| Active Moiety | CHEMBL3545653 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
4.76
ALogP
7
HBA
1
HBD
92.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 7.41 | 6.855 | 39.0 | 2 |
| P2Y purinoceptor 12 CHEMBL2188 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | IC50 | = | 39.0 | nM | 7.41 | Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected i... | 25075638 |
| P2Y purinoceptor 12 | IC50 | = | 300.0 | nM | 6.52 | Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma... | 25075638 |
| P2Y purinoceptor 12 | IC50 | = | 500.0 | nM | 6.3 | Antagonist activity at P2Y12 receptor in human platelet rich plasma assessed as ... | 25075638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25075638 | 10.1021/jm500588w | P2Y purinoceptor 12 | 3 |
| 25075638 | 10.1021/jm500588w | Liver microsome | 2 |
| 25075638 | 10.1021/jm500588w | ADMET | 1 |
| 25075638 | 10.1021/jm500588w | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine