Compound Detail
CHEMBL4063599
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COc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1OC.[Na+]
Basic Information
| ChEMBL ID | CHEMBL4063599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWMMNQMXUGRJIV-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4117950 |
| Active Moiety | CHEMBL4117950 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
3.05
ALogP
8
HBA
3
HBD
145.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.3 | 5.3 | 4980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | IC50 | = | 4980.0 | nM | 5.3 | Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... | 28306255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine