Compound Detail
CHEMBL5187239
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Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
Basic Information
| ChEMBL ID | CHEMBL5187239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFLCICMDSUJAHL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
758.2
MW (Da)
4.19
ALogP
14
HBA
7
HBD
281.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P2X purinoceptor 2 CHEMBL2531 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| P2X purinoceptor 7 CHEMBL4805 | IC50 | 5.6 | 5.6 | 2492.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P2X purinoceptor 2 | IC50 | = | 890.0 | nM | 6.05 | Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells asses... | 35123298 |
| P2X purinoceptor 7 | IC50 | = | 2492.0 | nM | 5.6 | Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells asses... | 35123298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35123298 | 10.1016/j.ejmech.2022.114162 | Unchecked | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | HEK293 | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | HeLa | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | P2X purinoceptor 2 | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | P2X purinoceptor 4 | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | P2X purinoceptor 5 | 1 |
| 35123298 | 10.1016/j.ejmech.2022.114162 | P2X purinoceptor 7 | 1 |
Data from ChEMBL 36 via Core Engine