Compound Detail
CHEMBL4750781
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CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4750781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFLYSLPYKLFYSL-QYVSTXNMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
0.03
ALogP
11
HBA
5
HBD
186.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.46
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL5722 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL5722 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 1 | Ki | = | 800.0 | nM | 6.1 | Inhibition of human CD39 using ATP as substrate preincubated for 3 mins followed... | 32786396 |
| Ectonucleoside triphosphate diphosphohydrolase 1 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of human CD39 using ATP as substrate preincubated for 3 mins followed... | 32786396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 1 | 2 |
Data from ChEMBL 36 via Core Engine