Compound Detail
CHEMBL4744335
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4744335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGJDRJZEWPXQFL-UHFFFAOYSA-J |
| Parent Compound | CHEMBL4802563 |
| Active Moiety | CHEMBL4802563 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
854.2
MW (Da)
3.10
ALogP
17
HBA
8
HBD
352.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL2767 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL3300 | Ki | 4.62 | 4.62 | 24200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1100.0 | nM | 5.96 | Inhibition of rat NTPDase3 expressed in CHO cells using ATP as substrate incubat... | 32786396 |
| Ectonucleoside triphosphate diphosphohydrolase 1 | Ki | = | 20000.0 | nM | 4.7 | Inhibition of rat CD39 expressed in CHO cells using ATP as substrate incubated f... | 32786396 |
| Ectonucleoside triphosphate diphosphohydrolase 2 | Ki | = | 24200.0 | nM | 4.62 | 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 | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine