Compound Detail
CHEMBL4212437
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CO[C@@H]1[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](N)[C@H]2OC)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](OC)[C@H](OC)[C@H]1OC
Basic Information
| ChEMBL ID | CHEMBL4212437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTKWDVPLXFVFHE-LSYQPHHASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
734.9
MW (Da)
0.43
ALogP
15
HBA
4
HBD
205.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gap junction beta-2 protein CHEMBL4295738 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gap junction beta-2 protein | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assess... | 30034603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034603 | 10.1021/acsmedchemlett.8b00158 | Gap junction beta-2 protein | 2 |
| 30034603 | 10.1021/acsmedchemlett.8b00158 | HeLa | 1 |
| 30034603 | 10.1021/acsmedchemlett.8b00158 | Staphylococcus aureus | 1 |
| 30034603 | 10.1021/acsmedchemlett.8b00158 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine