Compound Detail
CHEMBL502519
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Nc1c(C(=O)O)cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL502519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZRXTTYJQMKSRF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208159 |
| Active Moiety | CHEMBL1208159 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
4.48
ALogP
8
HBA
5
HBD
175.9
PSA (Ų)
0.16
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 7.68 | 7.68 | 21.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 19463000 |
| P2Y purinoceptor 12 | Ki | = | 21.0 | nM | 7.68 | Antagonist activity at human P2Y12 assessed as inhibition constant | 27413802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 1 |
| 27413802 | 10.1021/acs.jmedchem.5b01972 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine