Compound Detail
CHEMBL3325893
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CCCC(=O)c1cnn([C@H]2CC[C@H](NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)CC2)c1C
Basic Information
| ChEMBL ID | CHEMBL3325893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHGGAGLUOXPABX-YHBQERECSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
567.1
MW (Da)
4.47
ALogP
7
HBA
1
HBD
92.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Plasma CHEMBL613652 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2188 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Plasma CHEMBL613424 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | IC50 | = | 40.0 | nM | 7.4 | Displacement of [33P]2MeS-ADP from P2Y12 receptor (unknown origin) transfected i... | 25075638 |
| Plasma | IC50 | = | 91.0 | nM | 7.04 | Antiplatelet activity in rat platelet-rich plasma assessed as inhibition of plat... | 25699135 |
| P2Y purinoceptor 12 | IC50 | = | 150.0 | nM | 6.82 | Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma... | 25075638 |
| Plasma | IC50 | = | 270.0 | nM | 6.57 | Antiplatelet activity in human platelet-rich plasma assessed as inhibition of pl... | 25699135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25075638 | 10.1021/jm500588w | P2Y purinoceptor 12 | 2 |
| 25075638 | 10.1021/jm500588w | Liver microsome | 2 |
| 25075638 | 10.1021/jm500588w | Hepatocyte | 2 |
| 25699135 | 10.1021/ml500481y | Plasma | 2 |
| 25075638 | 10.1021/jm500588w | ADMET | 1 |
| 25075638 | 10.1021/jm500588w | Liver | 1 |
Data from ChEMBL 36 via Core Engine