Compound Detail
CHEMBL2172139
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CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2172139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDUMLBQHGUPVHT-DEOSSOPVSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
609.7
MW (Da)
0.94
ALogP
9
HBA
2
HBD
155.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Ki 1 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet CHEMBL4296519 | IC50 | 7.05 | 7.0167 | 90.0 | 3 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 6.97 | 6.97 | 107.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet | IC50 | = | 90.0 | nM | 7.05 | Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... | 22984835 |
| Platelet | IC50 | = | 99.0 | nM | 7.0 | Inhibition of ADP-stimulated platelet aggregation in human isolated platelets by... | 22984835 |
| Platelet | IC50 | = | 100.0 | nM | 7.0 | Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... | 22984835 |
| P2Y purinoceptor 12 | Ki | = | 107.0 | nM | 6.97 | Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed i... | 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