Compound Detail
CHEMBL590956
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Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL590956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRYMOKKNOJHNGA-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208510 |
| Active Moiety | CHEMBL1208510 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
2.87
ALogP
7
HBA
4
HBD
163.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Ki 1 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5'-nucleotidase CHEMBL1075214 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| P2Y purinoceptor 6 CHEMBL3543 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 4.52 | 4.52 | 29900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5'-nucleotidase | Ki | = | 260.0 | nM | 6.58 | Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary elect... | 20146483 |
| P2Y purinoceptor 6 | IC50 | = | 10000.0 | nM | 5.0 | Antagonist activity at rat P2Y6 receptor expressed in astrocytoma cells assessed... | 20146483 |
| P2Y purinoceptor 2 | IC50 | = | 29900.0 | nM | 4.52 | Antagonist activity at human P2Y2 receptor expressed in astrocytoma cells assess... | 20146483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20146483 | 10.1021/jm901851t | Unchecked | 3 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 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 | Ectonucleoside triphosphate diphosphohydrolase 3 | 1 |
Data from ChEMBL 36 via Core Engine