Compound Detail
CHEMBL213034
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COc1c(N[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
Basic Information
| ChEMBL ID | CHEMBL213034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYVFSIDQHJSZKV-YLONEYLESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
1.82
ALogP
10
HBA
5
HBD
146.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | IC50 | = | 3800.0 | nM | 5.42 | Displacement of [3H]muscimol from GABA-A receptor in Sprague-Dawley rat spinal c... | 16942030 |
| Unchecked | IC50 | = | 4600.0 | nM | 5.34 | Displacement of [3H]strychnine from strychnine-sensitive glycine receptor in rat... | 16942030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942030 | 10.1021/jm060585t | GABA-A receptor; anion channel | 2 |
| 16942030 | 10.1021/jm060585t | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine