Compound Detail
CHEMBL597197
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL597197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNRIQWRNOWTUBN-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208432 |
| Active Moiety | CHEMBL1208432 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.19
ALogP
6
HBA
3
HBD
126.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL2767 | Ki | 6.48 | 6.48 | 328.0 | 1 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 5.83 | 5.83 | 1470.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.65 | 5.65 | 2220.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL3300 | Ki | 4.72 | 4.72 | 19100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 1 | Ki | = | 328.0 | nM | 6.48 | Inhibition of rat CD39 expressed in CHO cells using ATP as substrate incubated f... | 32786396 |
| 5'-nucleotidase | Ki | = | 1470.0 | nM | 5.83 | Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary elect... | 20146483 |
| Unchecked | Ki | = | 2220.0 | nM | 5.65 | Inhibition of rat NTPDase3 expressed in CHO cells using ATP as substrate incubat... | 32786396 |
| Ectonucleoside triphosphate diphosphohydrolase 2 | Ki | = | 19100.0 | nM | 4.72 | Inhibition of rat NTPDase2 expressed in CHO cells using ATP as substrate incubat... | 32786396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Unchecked | 3 |
| 20146483 | 10.1021/jm901851t | 5'-nucleotidase | 1 |
| 27522579 | 10.1016/j.bmc.2016.07.027 | Unchecked | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
Data from ChEMBL 36 via Core Engine