Compound Detail
CHEMBL388075
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C[C@@H]1C(=O)OC2[C@@H]3OCO[C@H]4C(=O)OC5OC6(C(=O)OC7C[C@@H](C(C)(C)C)C54[C@]736)[C@]21O
Basic Information
| ChEMBL ID | CHEMBL388075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJBJGLNUNFWUIO-RWHKAFOFSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
-0.35
ALogP
10
HBA
1
HBD
126.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 CHEMBL5845 | IC50 | 5.1 | 4.9925 | 7943.3 | 4 |
| Glycine receptor subunit alpha-2 CHEMBL5871 | IC50 | 4.92 | 4.91 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycine receptor subunit alpha-1 | IC50 | = | 7943.28 | nM | 5.1 | Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-1 | IC50 | = | 8900.0 | nM | 5.05 | Activity at human alpha-1-beta-GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-1 | IC50 | = | 12000.0 | nM | 4.92 | Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-2 | IC50 | = | 12000.0 | nM | 4.92 | Activity at human alpha-2GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-1 | IC50 | = | 12589.25 | nM | 4.9 | Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay | 17352465 |
| Glycine receptor subunit alpha-2 | IC50 | = | 12589.25 | nM | 4.9 | Activity at human alpha-2GlyR 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