Compound Detail
CHEMBL2172266
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CCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nn1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2172266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWCKTXOCWXSWQQ-UPVQGACJSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
655.7
MW (Da)
0.64
ALogP
10
HBA
3
HBD
192.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.32
Ki 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 6.52 | 6.52 | 303.0 | 1 |
| Platelet CHEMBL4296519 | IC50 | 6.32 | 6.32 | 475.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 303.0 | nM | 6.52 | Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed i... | 22984835 |
| Platelet | IC50 | = | 475.0 | nM | 6.32 | Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... | 22984835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984835 | 10.1021/jm300771j | Platelet | 1 |
| 22984835 | 10.1021/jm300771j | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine