Compound Detail
CHEMBL468354
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CCOP(=O)(CNC(=O)CNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCC
Basic Information
| ChEMBL ID | CHEMBL468354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDQSHNXCUDCWBF-SFDCQRBFSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
-2.39
ALogP
11
HBA
5
HBD
198.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.14
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL5049 | Ki | 4.14 | 4.14 | 71700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 2 | Ki | = | 71700.0 | nM | 4.14 | Inhibition of human NTPDase 2 expressed in HEK293 cells | 18630897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 2 | 2 |
| 18630897 | 10.1021/jm800175e | P2Y purinoceptor 4 | 2 |
| 18630897 | 10.1021/jm800175e | P2Y purinoceptor 6 | 2 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 8 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 18630897 | 10.1021/jm800175e | P2Y purinoceptor 2 | 1 |
Data from ChEMBL 36 via Core Engine