Compound Detail
CHEMBL498229
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Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL498229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCAVPXPSGHGFCU-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1208117 |
| Active Moiety | CHEMBL1208117 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
489.5
MW (Da)
1.86
ALogP
9
HBA
5
HBD
206.9
PSA (Ų)
0.21
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 4.71 | 4.71 | 19740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 19740.0 | nM | 4.71 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 19463000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine