Compound Detail
CHEMBL599050
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Br)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL599050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIOUDMKMHXITPX-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208451 |
| Active Moiety | CHEMBL1208451 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
473.3
MW (Da)
3.80
ALogP
6
HBA
3
HBD
126.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.48
Ki 1 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 4 | IC50 | = | 3300.0 | nM | 5.48 | Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... | 28306255 |
| 5'-nucleotidase | Ki | = | 11300.0 | nM | 4.95 | Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary elect... | 20146483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20146483 | 10.1021/jm901851t | 5'-nucleotidase | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine