Compound Detail
CHEMBL4785499
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N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)c4ccccc4-c4c5ccc(=O)cc-5oc5cc(O)ccc45)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4785499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPZOYCXOFCVGNO-NBWXLOLZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
798.8
MW (Da)
-3.24
ALogP
18
HBA
12
HBD
336.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gap junction alpha-1 protein CHEMBL4680024 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
| Gap junction beta-2 protein CHEMBL4295738 | IC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gap junction alpha-1 protein | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of human Cx43 expressed in Escherichia coli LB2003 cells in medium co... | 32679454 |
| Gap junction beta-2 protein | IC50 | = | 12700.0 | nM | 4.9 | Inhibition of human Cx26 expressed in Escherichia coli LB2003 cells in medium co... | 32679454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32679454 | 10.1016/j.ejmech.2020.112602 | Gap junction alpha-1 protein | 3 |
| 32679454 | 10.1016/j.ejmech.2020.112602 | Gap junction beta-2 protein | 3 |
| 32679454 | 10.1016/j.ejmech.2020.112602 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine