Compound Detail
CHEMBL496030
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL496030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLZVLXBAUVQEKH-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208092 |
| Active Moiety | CHEMBL1208092 |
8
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
2.74
ALogP
7
HBA
4
HBD
146.8
PSA (Ų)
0.23
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.23
Ki 4 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.23 | 6.23 | 588.0 | 1 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 6.21 | 6.21 | 620.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.65 | 5.59 | 2220.0 | 3 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.33 | 5.33 | 4630.0 | 2 |
| P2Y purinoceptor 6 CHEMBL3543 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| P2Y purinoceptor 6 CHEMBL4714 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
| Ectonucleoside triphosphate diphosphohydrolase 1 CHEMBL5722 | Ki | 4.97 | 4.97 | 10700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 2 |
| 20146483 | 10.1021/jm901851t | 5'-nucleotidase | 1 |
| 20146483 | 10.1021/jm901851t | P2Y purinoceptor 2 | 1 |
| 20146483 | 10.1021/jm901851t | P2Y purinoceptor 4 | 1 |
| 20146483 | 10.1021/jm901851t | P2Y purinoceptor 6 | 1 |
| 20146483 | 10.1021/jm901851t | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 20146483 | 10.1021/jm901851t | Ectonucleoside triphosphate diphosphohydrolase 2 | 1 |
| 20146483 | 10.1021/jm901851t | Nucleoside triphosphate diphosphohydrolase 3 | 1 |
| 20146483 | 10.1021/jm901851t | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 4 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 6 | 1 |
| 21207957 | 10.1021/jm1012193 | P2Y purinoceptor 12 | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine