ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201244
CHEMBL1201244
Compound Name ROCURONIUM
ChEMBL Synonyms ORG 9426 | Rocuronium | ESMERON | ROCURONIUM BROMIDE | ZEMURON
Max Phase 4 (Approved)
Trade Names ESMERON | ROCURONIUM BROMIDE | ZEMURON
Molecular Formula C32H53N2O4+

Additional synonyms for CHEMBL1201244 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@ ...
Download SMILES
Standard InChI InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8- ...
Download InChI
Standard InChI Key YXRDKMPIGHSVRX-OOJCLDBCSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1201244

Molecule Features

CHEMBL1201244 compound icon
Drug Type:Natural Product-derived Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscle-type nicotinic acetylcholine receptor antagonist Muscle-type nicotinic acetylcholine receptor DailyMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Death, Sudden, CardiacD016757EFO:0004278sudden cardiac arrest2ClinicalTrials

Clinical Data

ClinicalTrials.gov ROCURONIUM
The Cochrane Collaboration ROCURONIUM

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 CHEMBL1201244. 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
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.999
CHEMBL3746 11-beta-hydroxysteroid dehydrogenase 2 Homo sapiens 0.998
CHEMBL1871 Androgen Receptor Homo sapiens 0.996
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.992
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.992
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.981
CHEMBL2125 Vesicular acetylcholine transporter Rattus norvegicus 0.976
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.969
CHEMBL4027 Neurokinin 1 receptor Rattus norvegicus 0.957
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.956
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.801
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.677
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.616
CHEMBL3593 Lanosterol synthase Homo sapiens 0.608
CHEMBL2468 Death-associated protein kinase 3 Homo sapiens 0.326
CHEMBL3041 Mu opioid receptor Bos taurus 0.217



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL1743122 Solute carrier family 22 member 2 Homo sapiens 1.000
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1828 DNA polymerase alpha subunit Homo sapiens 1.000
CHEMBL3056 Androgen Receptor Mus musculus 1.000
CHEMBL4370 UDP-glucuronosyltransferase 2B7 Homo sapiens 1.000
CHEMBL2027 Niemann-Pick C1-like protein 1 Homo sapiens 1.000
CHEMBL4780 Acetylcholinesterase Torpedo californica 1.000
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 1.000
CHEMBL3988 Ephrin type-A receptor 4 Homo sapiens 0.999
CHEMBL1871 Androgen Receptor Homo sapiens 0.999
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.998
CHEMBL3262 Lanosterol synthase Rattus norvegicus 0.994
CHEMBL5810 Ephrin type-A receptor 1 Homo sapiens 0.993
CHEMBL5072 Ephrin type-B receptor 1 Homo sapiens 0.993
CHEMBL1787 Steroid 5-alpha-reductase 1 Homo sapiens 0.991
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.990
CHEMBL4526 Ephrin type-A receptor 6 Homo sapiens 0.979
CHEMBL1856 Steroid 5-alpha-reductase 2 Homo sapiens 0.964
CHEMBL2125 Vesicular acetylcholine transporter Rattus norvegicus 0.954

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
529.8 529.4 4.41 5 59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.28 -.21 -.4 0 38 0.32

Structural Alerts

There are 5 structural alerts for CHEMBL1201244. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03A - MUSCLE RELAXANTS, PERIPHERALLY ACTING AGENTS
M03AC - Other quaternary ammonium compounds
M03AC09 - rocuronium bromide

ChemSpider ChemSpider:YXRDKMPIGHSVRX-OOJCLDBCSA-N
DailyMed rocuronium bromide
PubChem SID: 50112687
Wikipedia Rocuronium_bromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201244



ACToR 143558-00-3
ChEBI 8884
DrugBank DB00728
DrugCentral 2396
eMolecules 32452457
EPA CompTox Dashboard DTXSID6048339
FDA SRS WRE554RFEZ
Guide to Pharmacology 4003
Human Metabolome Database HMDB0014866
IBM Patent System BEDA229440C2C768784EE22B8123C548
KEGG Ligand C07556
MolPort MolPort-006-167-617
Nikkaji J441.674K
PharmGKB PA164754992
PubChem 441290
SureChEMBL SCHEMBL29958
ZINC ZINC000053229445

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