Compound Detail
CHEMBL257495
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COc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL257495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REACUBXXZFBLMO-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1206290 |
| Active Moiety | CHEMBL1206290 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
3.04
ALogP
7
HBA
3
HBD
135.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2135 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| P2Y purinoceptor 4 CHEMBL2123 | IC50 | 5.4 | 4.85 | 3980.0 | 2 |
| P2Y purinoceptor 2 CHEMBL1075298 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.01 | 5.01 | 9820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 2000.0 | nM | 5.7 | Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte... | 21207957 |
| P2Y purinoceptor 4 | IC50 | = | 3980.0 | nM | 5.4 | Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells ass... | 28306255 |
| P2Y purinoceptor 2 | IC50 | = | 9000.0 | nM | 5.05 | Antagonist activity at mouse P2Y2 receptor in mouse NG108-15 cells assessed as i... | 18006312 |
| P2Y purinoceptor 2 | IC50 | = | 9820.0 | nM | 5.01 | Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed ... | 18006312 |
| P2Y purinoceptor 4 | IC50 | = | 50000.0 | nM | 4.3 | Antagonist activity at human P2Y4 receptor | 18006312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18006312 | 10.1016/j.bmcl.2007.10.082 | P2Y purinoceptor 2 | 2 |
| 18006312 | 10.1016/j.bmcl.2007.10.082 | Ectonucleoside triphosphate diphosphohydrolase 1 | 1 |
| 18006312 | 10.1016/j.bmcl.2007.10.082 | 5'-nucleotidase | 1 |
| 18006312 | 10.1016/j.bmcl.2007.10.082 | P2Y purinoceptor 4 | 1 |
| 18006312 | 10.1016/j.bmcl.2007.10.082 | P2Y purinoceptor 6 | 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