Compound Detail
CHEMBL477339
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
Cc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.[Na+].[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL477339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDQSLQKXLFUICN-PGXCWKBOSA-J |
| Parent Compound | CHEMBL1615626 |
| Active Moiety | CHEMBL1615626 |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
510.4
MW (Da)
2.03
ALogP
10
HBA
5
HBD
237.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
Ki 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 5.4 | 4.9 | 4000.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.8 | 4.8 | 15848.9 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 2 CHEMBL3300 | Ki | 4.36 | 4.36 | 44200.0 | 1 |
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL2767 | Ki | 4.34 | 4.34 | 46000.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3000.0 | nM | 5.52 | Inhibition of rat NTPDase 3 | 18630897 |
| P2X purinoceptor 2 | IC50 | = | 4000.0 | nM | 5.4 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| Unchecked | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of ecto-ATPase in rat C6 cells assessed as reduction in ATP hydrolysi... | 32786396 |
| P2X purinoceptor 2 | IC50 | = | 39810.72 | nM | 4.4 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| Ectonucleoside triphosphate diphosphohydrolase 2 | Ki | = | 44200.0 | nM | 4.36 | Inhibition of rat NTPDase 2 | 18630897 |
| Ectonucleoside triphosphate diphosphohydrolase 1 | Ki | = | 46000.0 | nM | 4.34 | Inhibition of rat NTPDase 1 | 18630897 |
| P2Y purinoceptor 6 | IC50 | = | 69000.0 | nM | 4.16 | Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells asses... | 18630897 |
| P2Y purinoceptor 4 | IC50 | = | 73000.0 | nM | 4.14 | Antagonist activity at human P2Y4 receptor expressed in human 1321N1 cells asses... | 18630897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 2 |
| 18630897 | 10.1021/jm800175e | Unchecked | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 18630897 | 10.1021/jm800175e | Ectonucleoside triphosphate diphosphohydrolase 8 | 1 |
| 18630897 | 10.1021/jm800175e | P2Y purinoceptor 2 | 1 |
| 18630897 | 10.1021/jm800175e | P2Y purinoceptor 4 | 1 |
| 18630897 | 10.1021/jm800175e | P2Y purinoceptor 6 | 1 |
| 32786396 | 10.1021/acs.jmedchem.0c01044 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine