Compound Detail
CHEMBL4787368
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O=C(/N=C1\C=CC=C(C(=O)/N=C2\C=CC=C(C(=O)/N=C3\CC=C(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c43)C2)C1)/N=C1\C=CC=C(C(=O)/N=C2\C=CCC(C(=O)/N=C3\CC=C(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c43)=C2)C1
Basic Information
| ChEMBL ID | CHEMBL4787368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWKVPRFHUNTXGS-HSNBEZQTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1269.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 3 CHEMBL5897 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL5049 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL5722 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 8 CHEMBL5338 | IC50 | 4.44 | 4.44 | 36000.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL4739681 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 3 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human NTPDase3 expressed in green monkey Cos-7 cells using ATP as ... | 32786396 |
| Ectonucleoside triphosphate diphosphohydrolase 2 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human NTPDase2 expressed in green monkey Cos-7 cells using ATP as ... | 32786396 |
| Ectonucleoside triphosphate diphosphohydrolase 1 | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of human CD39 expressed in green monkey Cos-7 cells using ATP as subs... | 32786396 |
| Ectonucleoside triphosphate diphosphohydrolase 8 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of human NTPDase8 expressed in green monkey Cos-7 cells using ATP as ... | 32786396 |
| Ectonucleoside triphosphate diphosphohydrolase 1 | IC50 | = | 52000.0 | nM | 4.28 | Inhibition of mouse CD39 expressed in green monkey Cos-7 cells using ATP as subs... | 32786396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 1 | 2 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Ectonucleoside triphosphate diphosphohydrolase 8 | 1 |
Data from ChEMBL 36 via Core Engine