ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1705373
CHEMBL1705373
Compound Name THIOCOLCHICOSIDE
ChEMBL Synonyms THIOCOLCHICOSIDE | THIOCOLCHICINE GLYCOSIDE
Max Phase 3
Trade Names
Molecular Formula C27H33NO10S

Additional synonyms for CHEMBL1705373 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(NC(= ...
Download SMILES
Standard InChI InChI=1S/C27H33NO10S/c1-12(30)28-16-7-5-13-9-18(37-27-24(34) ...
Download InChI
Standard InChI Key LEQAKWQJCITZNK-MSQQGMGVSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1705373

Molecule Features

CHEMBL1705373 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov THIOCOLCHICOSIDE
The Cochrane Collaboration THIOCOLCHICOSIDE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1705373. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.998
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.783
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.668
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.387

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 1.000
CHEMBL4837 Adhesin protein fimH Escherichia coli K-12 1.000
CHEMBL3658 Tubulin alpha chain Sus scrofa 1.000
CHEMBL1973 Tyrosinase Homo sapiens 0.973
CHEMBL4696 Glycogen phosphorylase, muscle form Oryctolagus cuniculus 0.831
CHEMBL1770047 Low affinity sodium-glucose cotransporter Homo sapiens 0.777
CHEMBL2284 Glyceraldehyde-3-phosphate dehydrogenase liver Homo sapiens 0.735
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.655
CHEMBL3884 Sodium/glucose cotransporter 2 Homo sapiens 0.567
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.365

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
563.6 563.1825 0.76 7 164.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 5 2 11 5 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.74 - -1.13 -1.13 2 39 0.3

Structural Alerts

There are 5 structural alerts for CHEMBL1705373. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03B - MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS
M03BX - Other centrally acting agents
M03BX05 - thiocolchicoside

M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03B - MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS
M03BX - Other centrally acting agents
M03BX55 - thiocolchicoside, combinations

ChemSpider ChemSpider:LEQAKWQJCITZNK-MSQQGMGVSA-N
PubChem SID: 56463708

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1705373



ChEBI 91529
IBM Patent System E1239505C7E97F67A9896ED6FADA44BB
LINCS LSM-1316
MolPort MolPort-019-939-229
PubChem 72067
PubChem: Thomson Pharma 14788543
SureChEMBL SCHEMBL719194

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LEQAKWQJCITZNK-MSQQGMGVSA-N spacer
spacer