Compound Detail
CHEMBL2172275
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CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC(C)(C)C(=O)OCC)c3ccc(C)cc3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL2172275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHDMSNZRDFPYNQ-FQEVSTJZSA-N |
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
2.53
ALogP
9
HBA
2
HBD
164.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
Ki 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | IC50 | 7.54 | 7.1067 | 29.0 | 3 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 7.07 | 7.07 | 86.0 | 1 |
| Platelet CHEMBL4296519 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 14000.0 | nM | Canis lupus familiaris |
| T1/2 | 0.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | IC50 | = | 29.0 | nM | 7.54 | Displacement of [3H]-2-Mes-ADP from human P2Y12 receptor | 27133596 |
| P2Y purinoceptor 12 | Ki | = | 86.0 | nM | 7.07 | Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed i... | 22984835 |
| P2Y purinoceptor 12 | IC50 | = | 130.0 | nM | 6.89 | Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhi... | 27133596 |
| P2Y purinoceptor 12 | IC50 | = | 129.9 | nM | 6.89 | Antagonist activity at human P2Y12 | 27413802 |
| Platelet | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... | 22984835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27133596 | 10.1016/j.bmcl.2016.04.030 | P2Y purinoceptor 12 | 2 |
| 27133596 | 10.1016/j.bmcl.2016.04.030 | Canis familiaris | 2 |
| 22984835 | 10.1021/jm300771j | Platelet | 1 |
| 22984835 | 10.1021/jm300771j | P2Y purinoceptor 12 | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine