Compound Detail
CHEMBL4780949
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NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](COc4ccc(-c5nc6ccccc6[nH]5)cc4)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4780949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZGDKAXDPCWWHF-YULMUCNISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
676.7
MW (Da)
-3.66
ALogP
16
HBA
11
HBD
300.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gap junction beta-2 protein CHEMBL4295738 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Gap junction alpha-1 protein CHEMBL4680024 | IC50 | 4.75 | 4.75 | 17700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gap junction beta-2 protein | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human Cx26 expressed in Escherichia coli LB2003 cells in medium co... | 32679454 |
| Gap junction alpha-1 protein | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of human Cx43 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