Compound Detail
CHEMBL223145
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CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Br)(Br)P(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL223145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKQZJTMBURTLFB-OPKBHZIBSA-J |
| Parent Compound | CHEMBL1206141 |
| Active Moiety | CHEMBL1206141 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
719.1
MW (Da)
1.19
ALogP
13
HBA
6
HBD
247.1
PSA (Ų)
0.14
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL2767 | Ki | 4.57 | 4.57 | 27000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleoside triphosphate diphosphohydrolase 1 | Ki | = | 27000.0 | nM | 4.57 | Inhibition of rat recombinant NTPDase1 expressed in CHO cells | 16997558 |
| Ectonucleoside triphosphate diphosphohydrolase 1 | Ki | = | 27000.0 | nM | 4.57 | Inhibition of rat NTPDase 1 | 18630897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16997558 | 10.1016/j.bmcl.2006.09.003 | Ectonucleoside triphosphate diphosphohydrolase 2 | 2 |
| 16997558 | 10.1016/j.bmcl.2006.09.003 | No relevant target | 1 |
| 16997558 | 10.1016/j.bmcl.2006.09.003 | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 16997558 | 10.1016/j.bmcl.2006.09.003 | Nucleoside triphosphate diphosphohydrolase 3 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 18630897 | 10.1021/jm800175e | Unchecked | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 8 | 1 |
Data from ChEMBL 36 via Core Engine