Compound Detail
CHEMBL2172133
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CCCCOC(=O)N1CCN(C(=O)[C@H](CCCO)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2172133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXCXOAAMMUSZNO-YTMVLYRLSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
695.8
MW (Da)
1.86
ALogP
10
HBA
3
HBD
175.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Ki 1 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Platelet CHEMBL4296519 | IC50 | 7.16 | 7.1 | 70.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 6.5 | nM | 8.19 | Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed i... | 22984835 |
| Platelet | IC50 | = | 70.0 | nM | 7.16 | Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... | 22984835 |
| Platelet | IC50 | = | 92.0 | nM | 7.04 | Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... | 22984835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984835 | 10.1021/jm300771j | Platelet | 2 |
| 22984835 | 10.1021/jm300771j | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine