Compound Detail
CHEMBL223911
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COc1c(OC2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](CNC(C)=O)CC2
Basic Information
| ChEMBL ID | CHEMBL223911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXORFENSCVLABK-XQGDRNQCSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
1.44
ALogP
10
HBA
4
HBD
143.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.3 | 5.8033 | 500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 500.0 | nM | 6.3 | Displacement of [3H]strychnine from glycine receptor in rat spinal cord synaptos... | 17411024 |
| Unchecked | IC50 | = | 2500.0 | nM | 5.6 | Displacement of [3H]muscimol from GABAA receptor in Sprague-Dawley rat spinal co... | 17411024 |
| Unchecked | IC50 | = | 3100.0 | nM | 5.51 | Displacement of [3H]muscimol from GABAA receptor in Sprague-Dawley rat cerebral ... | 17411024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17411024 | 10.1021/jm061056s | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine