Compound Detail
CHEMBL589310
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Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3c(S(=O)(=O)[O-])cccc23)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL589310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEJLGSMOQYVLBS-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1208377 |
| Active Moiety | CHEMBL1208377 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.5
MW (Da)
3.43
ALogP
8
HBA
4
HBD
180.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL1075214 | Ki | 4.93 | 4.93 | 11700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 11700.0 | nM | 4.93 | 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 |
| 27522579 | 10.1016/j.bmc.2016.07.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine