Compound Detail
CHEMBL496820
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Cc1cc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)[O-])c2)c2c(c1N)C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL496820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFBUBQGVQFORLJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208106 |
| Active Moiety | CHEMBL1208106 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
5.09
ALogP
7
HBA
4
HBD
138.6
PSA (Ų)
0.19
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 7.29 | 6.78 | 51.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 12 | Ki | = | 51.0 | nM | 7.29 | Binding affinity to human P2Y12 expressed in astrocytoma cells | 34731765 |
| P2Y purinoceptor 12 | Ki | = | 541.0 | nM | 6.27 | 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 |
| 34731765 | 10.1016/j.ejmech.2021.113924 | P2Y purinoceptor 12 | 1 |
Data from ChEMBL 36 via Core Engine