Compound Detail
CHEMBL2172140
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CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC3CCC3)n(-c3ccccc3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2172140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCKRRHRHLONWIP-SANMLTNESA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
637.7
MW (Da)
1.72
ALogP
9
HBA
2
HBD
155.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.66
Ki 2 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 8.11 | 8.11 | 7.7 | 2 |
| Platelet CHEMBL4296519 | IC50 | 7.66 | 7.5067 | 22.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 7.7 | nM | 8.11 | Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed i... | 22984835 |
| P2Y purinoceptor 12 | Ki | = | 7.7 | nM | 8.11 | Binding affinity to P2Y12 (unknown origin) assessed as inhibition constant | 35640763 |
| Platelet | IC50 | = | 22.0 | nM | 7.66 | Inhibition of ADP-stimulated platelet aggregation in human isolated platelets by... | 22984835 |
| Platelet | IC50 | = | 30.0 | nM | 7.52 | Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... | 22984835 |
| Platelet | IC50 | = | 46.0 | nM | 7.34 | 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 | Canis familiaris | 1 |
| 22984835 | 10.1021/jm300771j | P2Y purinoceptor 1 | 1 |
| 22984835 | 10.1021/jm300771j | P2Y purinoceptor 12 | 1 |
| 35640763 | 10.1016/j.bmcl.2022.128837 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine