Compound Detail
CHEMBL4855581
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O=C(O)c1ccc(Cn2c(C(=O)O)cc3cc(S(=O)(=O)N(Cc4ccccc4)Cc4ccccc4)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4855581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZDIXFXKVDTFJW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
5.48
ALogP
5
HBA
2
HBD
116.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pannexin-1 CHEMBL4879520 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pannexin-1 | IC50 | = | 250.0 | nM | 6.6 | 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 | P2X purinoceptor 7 | 1 |
| 34174741 | 10.1016/j.ejmech.2021.113650 | Gap junction beta-1 protein | 1 |
Data from ChEMBL 36 via Core Engine