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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201117
CHEMBL1201117
Compound Name METHOCARBAMOL
ChEMBL Synonyms DELAXIN | ROBAXIN | FORBAXIN | Miolaxin | Neuraxin | METHOCARBAMOL | ROBAXIN-750
Max Phase 4 (Approved)
Trade Names DELAXIN | ROBAXIN | ROBAXIN-750 | METHOCARBAMOL | Neuraxin | Miolaxin | FORBAXIN
Molecular Formula C11H15NO5

Additional synonyms for CHEMBL1201117 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1OCC(O)COC(=O)N
Standard InChI InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12 ...
Download InChI
Standard InChI Key GNXFOGHNGIVQEH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1201117

Molecule Features

CHEMBL1201117 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Carbonic anhydrase I inhibitor Carbonic anhydrase I PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PainD010146EFO:0003843pain3ClinicalTrials
Liver CirrhosisD008103EFO:0001422cirrhosis of liver3ClinicalTrials

Clinical Data

ClinicalTrials.gov METHOCARBAMOL
The Cochrane Collaboration METHOCARBAMOL

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 CHEMBL1201117. 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
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.994
CHEMBL213 Beta-1 adrenergic receptor Homo sapiens 0.920
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.488
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.239

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4302 P-glycoprotein 1 Homo sapiens 1.000
CHEMBL210 Beta-2 adrenergic receptor Homo sapiens 0.977
CHEMBL3252 Beta-1 adrenergic receptor Rattus norvegicus 0.880

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
241.2 241.095 0.53 6 91.01 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.08 - .4 .4 1 17 0.76

Structural Alerts

There are 2 structural alerts for CHEMBL1201117. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03B - MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS
M03BA - Carbamic acid esters
M03BA03 - methocarbamol

M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03B - MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS
M03BA - Carbamic acid esters
M03BA53 - methocarbamol, combinations excl. psycholeptics

M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03B - MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS
M03BA - Carbamic acid esters
M03BA73 - methocarbamol, combinations with psycholeptics

ChemSpider ChemSpider:GNXFOGHNGIVQEH-UHFFFAOYSA-N
DailyMed methocarbamol
PubChem SID: 144204005 SID: 170464808 SID: 174006834 SID: 26747217 SID: 26747218 SID: 56422407 SID: 855587
Wikipedia Methocarbamol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201117



ACToR 3967-43-9 145308-03-8 532-03-6
ChEBI 77498
ChemicalBook CB3148129
DrugBank DB00423
DrugCentral 1747
eMolecules 538828
EPA CompTox Dashboard DTXSID6023286
Guide to Pharmacology 6829
Human Metabolome Database HMDB0014567
IBM Patent System 3834C4E5EF103FAA06E8B7971A8629C1
LINCS LSM-1453
Mcule MCULE-7298838587
MolPort MolPort-003-666-229
NIH Clinical Collection SAM002554900
Nikkaji J2.065F
PharmGKB PA164749506
PubChem 4107
PubChem: Thomson Pharma 15220927
Selleck Methocarbamol(Robaxin)
SureChEMBL SCHEMBL34365

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