Compound Detail
CHEMBL524064
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
Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL524064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQWUDXYPYWXKKT-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1208288 |
| Active Moiety | CHEMBL1208288 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
2.73
ALogP
7
HBA
4
HBD
163.9
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Ki 2 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| 5'-nucleotidase CHEMBL1075214 | Ki | 5.18 | 5.18 | 6530.0 | 1 |
| P2Y purinoceptor 12 CHEMBL2001 | Ki | 4.6 | 4.6 | 25100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 4 | IC50 | = | 6100.0 | nM | 5.21 | Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... | 28306255 |
| 5'-nucleotidase | Ki | = | 6530.0 | nM | 5.18 | Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary elect... | 20146483 |
| P2Y purinoceptor 12 | Ki | = | 25100.0 | nM | 4.6 | Displacement of [3H]PSB0413 from human platelet P2Y12 receptor | 19463000 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 1 |
| 20146483 | 10.1021/jm901851t | 5'-nucleotidase | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 28306255 | 10.1021/acs.jmedchem.7b00030 | P2Y purinoceptor 4 | 1 |
Data from ChEMBL 36 via Core Engine