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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1079
CHEMBL1079
Compound Name TIZANIDINE
ChEMBL Synonyms TIZANIDINE | AN021 | ZANAFLEX | Zanaflex | SIRDALUD MR | DS 103-282 | SIRDALUD | TIZANIDINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names SIRDALUD MR | SIRDALUD | ZANAFLEX | TIZANIDINE HYDROCHLORIDE
Molecular Formula C9H8ClN5S

Additional synonyms for CHEMBL1079 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc2nsnc2c1NC3=NCCN3
Standard InChI InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4- ...
Download InChI
Standard InChI Key XFYDIVBRZNQMJC-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Orange Book
  • Patent Bioactivity Data
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1079

Molecule Features

CHEMBL1079 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Adrenergic receptor alpha-2 agonist Adrenergic receptor alpha-2 DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MelanomaD008545EFO:0000756melanoma1ClinicalTrials
PainD010146EFO:0003843pain2ClinicalTrials
Wounds and InjuriesD014947EFO:0000546injury1ClinicalTrials
Muscle SpasticityD0091284DailyMed
ClinicalTrials

Clinical Data

ClinicalTrials.gov TIZANIDINE
The Cochrane Collaboration TIZANIDINE

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 CHEMBL1079. 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
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL266 Alpha-2b adrenergic receptor Rattus norvegicus 1.000
CHEMBL5221 Nischarin Rattus norvegicus 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.984
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.935
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.840
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.297
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.247



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3923 Nischarin Homo sapiens 1.000
CHEMBL5221 Nischarin Rattus norvegicus 1.000
CHEMBL266 Alpha-2b adrenergic receptor Rattus norvegicus 1.000
CHEMBL1867 Alpha-2a adrenergic receptor Homo sapiens 0.995
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.973
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.971
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.255

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
253.7 253.0189 1.72 1 62.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.48 2.38 2.04 2 16 0.81

Structural Alerts

There are no structural alerts for CHEMBL1079

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03B - MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS
M03BX - Other centrally acting agents
M03BX02 - tizanidine

ChemSpider ChemSpider:XFYDIVBRZNQMJC-UHFFFAOYSA-N
DailyMed tizanidine hydrochloride
PubChem SID: 144205429 SID: 170465419 SID: 26754628 SID: 29216212 SID: 29216213 SID: 90340638
Wikipedia Tizanidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1079



ACToR 51322-75-9
BindingDB 50240671
ChEBI 63629
DrugBank DB00697
DrugCentral 2683
eMolecules 902591
EPA CompTox Dashboard DTXSID9023679
FDA SRS 6AI06C00GW
Guide to Pharmacology 7308
Human Metabolome Database HMDB0060964 HMDB0014835
IBM Patent System 4399EC9828A999EBDF267D171D86C7F5
KEGG Ligand C07452
LINCS LSM-5242
Mcule MCULE-2342327042
MolPort MolPort-002-508-203
Nikkaji J11.180E
PharmGKB PA451701
PubChem 5487
PubChem: Thomson Pharma 15196825
SureChEMBL SCHEMBL60334
ZINC ZINC000019702309

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