Compound Detail
CHEMBL221823
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CO[C@H]1C(=O)O[C@H]2O[C@@]34OC(=O)[C@@H]5[C@H](O)[C@@H](C(C)(C)C)[C@@]21[C@@]53[C@@H](O)[C@@H]1OC(=O)[C@@H](C)[C@@]14O
Basic Information
| ChEMBL ID | CHEMBL221823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYOIKJMKJWXJLR-XWGAEZTCSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
-1.54
ALogP
11
HBA
3
HBD
158.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 5.3 | 5.1475 | 5011.9 | 4 |
| Glycine receptor subunit alpha-2 CHEMBL5871 | IC50 | 5.11 | 5.105 | 7800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 | IC50 | = | 5011.87 | nM | 5.3 | Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-1 | IC50 | = | 5200.0 | nM | 5.28 | Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-2 | IC50 | = | 7800.0 | nM | 5.11 | Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-2 | IC50 | = | 7943.28 | nM | 5.1 | Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-1 | IC50 | = | 9800.0 | nM | 5.01 | Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-1 | IC50 | = | 10000.0 | nM | 5.0 | Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay | 17352465 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17352465 | 10.1021/jm070003n | Glycine receptor subunit alpha-1 | 4 |
| 17352465 | 10.1021/jm070003n | Glycine receptor subunit alpha-2 | 2 |
Data from ChEMBL 36 via Core Engine