Compound Detail
CHEMBL469212
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOP(=O)(Cc1ccc(NC(=O)CNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC
Basic Information
| ChEMBL ID | CHEMBL469212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEVBPXDFDKBGLT-YOUFYPILSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
540.5
MW (Da)
-0.32
ALogP
11
HBA
5
HBD
198.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.38
Ki 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL5049 | Ki | 5.09 | 5.09 | 8200.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL5049 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 2 | Ki | = | 8200.0 | nM | 5.09 | Inhibition of human NTPDase 2 expressed in HEK293 cells | 18630897 |
| Ectonucleoside triphosphate diphosphohydrolase 2 | IC50 | = | 42000.0 | nM | 4.38 | Inhibition of human NTPDase 2 expressed in HEK293 cells assessed as residual act... | 18630897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 2 | 2 |
| 18630897 | 10.1021/jm800175e | No relevant target | 2 |
| 18630897 | 10.1021/jm800175e | P2Y purinoceptor 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 8 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
| 18630897 | 10.1021/jm800175e | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine