Compound Detail
CHEMBL2172277
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CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3(C(=O)OCC)CCC3)n(-c3ccccc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2172277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPSHQEAEJMOGDO-NRFANRHFSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
599.6
MW (Da)
2.00
ALogP
10
HBA
2
HBD
169.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.15
Ki 1 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 6.86 | 6.86 | 139.0 | 1 |
| Platelet CHEMBL4296519 | IC50 | 6.15 | 5.72 | 701.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 139.0 | nM | 6.86 | Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed i... | 22984835 |
| Platelet | IC50 | = | 701.0 | nM | 6.15 | Inhibition of ADP-stimulated platelet aggregation in human isolated platelets by... | 22984835 |
| Platelet | IC50 | = | 2930.0 | nM | 5.53 | Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... | 22984835 |
| Platelet | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... | 22984835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984835 | 10.1021/jm300771j | Platelet | 5 |
| 22984835 | 10.1021/jm300771j | P2Y purinoceptor 1 | 1 |
| 22984835 | 10.1021/jm300771j | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine