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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL701
CHEMBL701
Compound Name BACLOFEN
ChEMBL Synonyms KEMSTRO | LYFLEX | LIORESAL INTRATH | BACLOFEN | BA-34,647 | GABLOFEN | BACLOSPAS-10 | LIORESAL
Max Phase 4 (Approved)
Trade Names LYFLEX | GABLOFEN | BACLOFEN | LIORESAL | LIORESAL INTRATH | BACLOSPAS-10 | KEMSTRO
Molecular Formula C10H12ClNO2

Additional synonyms for CHEMBL701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC(CC(=O)O)c1ccc(Cl)cc1
Standard InChI InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1- ...
Download InChI
Standard InChI Key KPYSYYIEGFHWSV-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Curated Drug Pharmacokinetic Data
  • DrugMatrix
  • 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


CHEMBL701

Molecule Features

CHEMBL701 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:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
GABA-B receptor agonist GABA-B receptor PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Autistic DisorderD001321EFO:0003758autism1ClinicalTrials
Muscle ContractionD0091194DailyMed
ObesityD009765EFO:0001073obesity1ClinicalTrials
AlcoholismD000437EFO:0003829alcohol dependence3ClinicalTrials
Cerebral PalsyD002547EFO:1000632cerebral palsy2ClinicalTrials
Cocaine-Related DisordersD019970EFO:0002610cocaine dependence2ClinicalTrials
Marijuana AbuseD002189EFO:0004218marijuana dependence2ClinicalTrials
Multiple SclerosisD009103EFO:0003885multiple sclerosis4ClinicalTrials
DailyMed
Tobacco Use DisorderD014029EFO:0003768nicotine dependence2ClinicalTrials
Liver Cirrhosis, AlcoholicD008104EFO:1000802alcoholic liver cirrhosis1ClinicalTrials
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma2ClinicalTrials
Gastroesophageal RefluxD005764EFO:0003948gastroesophageal reflux disease3ClinicalTrials
Paget Disease, ExtramammaryD010145EFO:0000512reproductive system disease2ClinicalTrials
Substance Withdrawal SyndromeD013375EFO:0004777alcohol withdrawal3ClinicalTrials
Muscle RigidityD0091274DailyMed
Muscle SpasticityD0091284ClinicalTrials
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FDA
Spinal Cord DiseasesD0131184DailyMed
Substance-Related DisordersD019966EFO:0003890drug dependence0ClinicalTrials

Clinical Data

ClinicalTrials.gov BACLOFEN
The Cochrane Collaboration BACLOFEN

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 CHEMBL701. 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
CHEMBL6115 Lysosomal protective protein Homo sapiens 0.527

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5493 Free fatty acid receptor 2 Homo sapiens 0.799
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.440

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
213.7 213.0557 1.86 4 63.32 ZWITTERION


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.04 10.33 .78 -1.72 1 14 0.8

Structural Alerts

There are no structural alerts for CHEMBL701

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M03 - MUSCLE RELAXANTS
M03B - MUSCLE RELAXANTS, CENTRALLY ACTING AGENTS
M03BX - Other centrally acting agents
M03BX01 - baclofen

ChemSpider ChemSpider:KPYSYYIEGFHWSV-UHFFFAOYSA-N
DailyMed baclofen
PubChem SID: 104171115 SID: 124879423 SID: 124879424 SID: 170465099 SID: 26751712 SID: 50104402 SID: 85230940 SID: 855960 SID: 90341690
Wikipedia Baclofen

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL701



ACToR 1134-47-0 62594-36-9
BindingDB 24182
Brenda 20134
ChEBI 2972
ChemicalBook CB8669450
DrugBank DB00181
DrugCentral 282
eMolecules 535235
EPA CompTox Dashboard DTXSID5022641
Guide to Pharmacology 1084
Human Metabolome Database HMDB0014327
IBM Patent System 6E08EBF577CDA176A7E2967F1440C786
LINCS LSM-5169
Mcule MCULE-2275748923
MolPort MolPort-002-051-370
Nikkaji J3.661G
PharmGKB PA448533
PubChem 2284
PubChem: Thomson Pharma 15195799
SureChEMBL SCHEMBL19333

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