Compound Detail
CHEMBL4847247
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O=C(O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)cc(C(=O)O)n3Cc2ccc(C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4847247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPBANDVIGKANIW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
3.26
ALogP
6
HBA
4
HBD
163.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pannexin-1 CHEMBL4879520 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pannexin-1 | IC50 | = | 800.0 | nM | 6.1 | Inhibition of mouse Panx-1 expressed in Xenopus laevis oocytes assessed as inhib... | 34174741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34174741 | 10.1016/j.ejmech.2021.113650 | Pannexin-1 | 2 |
| 34174741 | 10.1016/j.ejmech.2021.113650 | Mus musculus | 2 |
| 34174741 | 10.1016/j.ejmech.2021.113650 | P2X purinoceptor 7 | 1 |
| 34174741 | 10.1016/j.ejmech.2021.113650 | Gap junction beta-1 protein | 1 |
Data from ChEMBL 36 via Core Engine