Compound Detail
CHEMBL258406
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Basic Information
| ChEMBL ID | CHEMBL258406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWICMDWOWXTZPX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
7.08
ALogP
5
HBA
2
HBD
77.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Ki 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 7.3 | 7.23 | 50.0 | 2 |
| Platelet CHEMBL4296519 | IC50 | 6.4 | 6.015 | 400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | Ki | = | 50.0 | nM | 7.3 | Binding affinity to human P2Y1 receptor | 18445527 |
| P2Y purinoceptor 1 | Ki | = | 70.0 | nM | 7.16 | Inhibition of human P2Y1 assessed as inhibition constant | 27413802 |
| Platelet | IC50 | = | 400.0 | nM | 6.4 | Inhibition of ADP-induced P-selectin expression in human platelets | 18445527 |
| Platelet | IC50 | = | 2320.0 | nM | 5.63 | Inhibition of ADP-induced platelet aggregation in human platelets | 18445527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18445527 | 10.1016/j.bmcl.2008.04.028 | Platelet | 2 |
| 18445527 | 10.1016/j.bmcl.2008.04.028 | P2Y purinoceptor 1 | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine