Compound Detail
CHEMBL404659
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Nc1c(S(=O)(=O)[O-])cc(Nc2cccc([N+](=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL404659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVCPYPQAYGVFKK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1207423 |
| Active Moiety | CHEMBL1207423 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
439.4
MW (Da)
2.94
ALogP
8
HBA
3
HBD
169.7
PSA (Ų)
0.19
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2Y purinoceptor 2 CHEMBL4398 | IC50 | 5.12 | 5.12 | 7520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2Y purinoceptor 2 | IC50 | = | 7520.0 | nM | 5.12 | Antagonist activity at human recombinant P2Y2 receptor in 1321N1 cells assessed ... | 18006312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18006312 | 10.1016/j.bmcl.2007.10.082 | P2Y purinoceptor 2 | 2 |
| 19463000 | 10.1021/jm9003297 | P2Y purinoceptor 12 | 2 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 2 | 1 |
| 21207957 | 10.1021/jm1012193 | P2X purinoceptor 4 | 1 |
| 27522579 | 10.1016/j.bmc.2016.07.027 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine