Compound Detail
CHEMBL213907
THIOCOLCHICOSIDE 🧪 Phase III
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🧪 Phase III
COc1c(O[C@@H]2O[C@H](CO)[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 | CHEMBL213907 |
| Name | THIOCOLCHICOSIDE |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | LEQAKWQJCITZNK-AXHKHJLKSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
8
Known Names
1
Indications
Molecular Properties
563.6
MW (Da)
0.75
ALogP
11
HBA
5
HBD
164.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Low Back Pain
ATC Classification
M03BX05
thiocolchicoside
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: MUSCLE RELAXANTS
M03BX55
thiocolchicoside, combinations
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: MUSCLE RELAXANTS
Activity Summary
IC50 6 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.7075 | 1500.0 | 4 |
| GABA-A receptor; anion channel CHEMBL1907607 | IC50 | 5.72 | 5.595 | 1900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Displacement of [3H]strychnine from strychnine-sensitive glycine receptor in rat... | 16942030 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Displacement of [3H]strychnine from glycine receptor in rat spinal cord synaptos... | 17411024 |
| GABA-A receptor; anion channel | IC50 | = | 1900.0 | nM | 5.72 | Displacement of [3H]muscimol from GABA-A receptor in Sprague-Dawley rat spinal c... | 16942030 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Displacement of [3H]muscimol from GABAA receptor in Sprague-Dawley rat spinal co... | 17411024 |
| GABA-A receptor; anion channel | IC50 | = | 3400.0 | nM | 5.47 | Displacement of [3H]muscimol from GABA-A receptor in Sprague-Dawley rat cerebral... | 16942030 |
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | Displacement of [3H]muscimol from GABAA receptor in Sprague-Dawley rat cerebral ... | 17411024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7411546 | 10.1021/jm00183a013 | Cavia porcellus | 6 |
| 17411024 | 10.1021/jm061056s | Unchecked | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Nuclear receptor subfamily 1 group I member 2 | 3 |
| 37468498 | 10.1038/s41467-023-40064-9 | Progesterone receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Gamma-aminobutyric acid receptor subunit alpha-1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Beta-1 adrenergic receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2A | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 2B | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Muscarinic acetylcholine receptor M2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-2A adrenergic receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | 5-hydroxytryptamine receptor 1A | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Cannabinoid receptor 1 | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Androgen receptor | 2 |
| 37468498 | 10.1038/s41467-023-40064-9 | Alpha-1A adrenergic receptor | 2 |
| 16942030 | 10.1021/jm060585t | GABA-A receptor; anion channel | 2 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 2 | 1 |
Data from ChEMBL 36 via Core Engine