Compound Detail
CHEMBL255306
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Basic Information
| ChEMBL ID | CHEMBL255306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAIPZPCGTLOMFE-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
502.9
MW (Da)
7.17
ALogP
5
HBA
2
HBD
77.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Ki 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 1 CHEMBL4315 | Ki | 7.05 | 7.05 | 90.0 | 2 |
| Platelet CHEMBL4296519 | IC50 | 6.24 | 5.83 | 580.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 81.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 81.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 59.0 | % | Rattus norvegicus |
| F | 59.0 | % | Rattus norvegicus |
| T1/2 | 0.7 | hr | Homo sapiens |
| T1/2 | 2.8 | hr | Rattus norvegicus |
| T1/2 | 2.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 1 | Ki | = | 90.0 | nM | 7.05 | Binding affinity to human P2Y1 receptor | 18445527 |
| P2Y purinoceptor 1 | Ki | = | 90.0 | nM | 7.05 | Inhibition of human P2Y1 assessed as inhibition constant | 27413802 |
| Platelet | IC50 | = | 580.0 | nM | 6.24 | Inhibition of ADP-induced P-selectin expression in human platelets | 18445527 |
| Platelet | IC50 | = | 3850.0 | nM | 5.42 | 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 | Rattus norvegicus | 7 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | ADMET | 4 |
| 18445527 | 10.1016/j.bmcl.2008.04.028 | Platelet | 2 |
| 18445527 | 10.1016/j.bmcl.2008.04.028 | P2Y purinoceptor 1 | 1 |
| 18445527 | 10.1016/j.bmcl.2008.04.028 | Liver microsomes | 1 |
| 18445527 | 10.1016/j.bmcl.2008.04.028 | No relevant target | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 1 | 1 |
Data from ChEMBL 36 via Core Engine