Compound Detail
CHEMBL496229
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3ncccn3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL496229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHSXKIJRVYLSCI-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208096 |
| Active Moiety | CHEMBL1208096 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.5
MW (Da)
3.57
ALogP
9
HBA
4
HBD
164.4
PSA (Ų)
0.21
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 19463000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 2 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine