ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1231530
CHEMBL1231530
Compound Name BETAMIPRON
ChEMBL Synonyms BETAMIPRON
Max Phase 0
Trade Names
Molecular Formula C10H11NO3

Additional synonyms for CHEMBL1231530 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCNC(=O)c1ccccc1
Standard InChI InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H ...
Download InChI
Standard InChI Key CWXYHOHYCJXYFQ-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1231530

Molecule Features

CHEMBL1231530 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BETAMIPRON
The Cochrane Collaboration BETAMIPRON

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 CHEMBL1231530. 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
CHEMBL5736 Glucagon Homo sapiens 1.000
CHEMBL1985 Glucagon receptor Homo sapiens 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL4383 Gastric inhibitory polypeptide receptor Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.999
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.990
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.980
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.980
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.979
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.952
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.938
CHEMBL5669 Epoxide hydrolase 2 Rattus norvegicus 0.921
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.851
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.778
CHEMBL2409 Epoxide hydratase Homo sapiens 0.710
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.611
CHEMBL4564 Dihydrofolate reductase Mus musculus 0.595
CHEMBL205 Carbonic anhydrase II Homo sapiens 0.559
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.512
CHEMBL3369 Neprilysin Rattus norvegicus 0.399



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5736 Glucagon Homo sapiens 1.000
CHEMBL1985 Glucagon receptor Homo sapiens 1.000
CHEMBL1892 Glutamate carboxypeptidase II Homo sapiens 1.000
CHEMBL4383 Gastric inhibitory polypeptide receptor Homo sapiens 1.000
CHEMBL4773 Glucagon receptor Mus musculus 0.999
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.990
CHEMBL1865 Histone deacetylase 6 Homo sapiens 0.986
CHEMBL325 Histone deacetylase 1 Homo sapiens 0.970
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.966
CHEMBL1829 Histone deacetylase 3 Homo sapiens 0.949
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 0.943
CHEMBL5697 Egl nine homolog 1 Homo sapiens 0.931
CHEMBL5669 Epoxide hydrolase 2 Rattus norvegicus 0.752
CHEMBL1784 Glucagon-like peptide 1 receptor Homo sapiens 0.687
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.628
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.620
CHEMBL2409 Epoxide hydratase Homo sapiens 0.601
CHEMBL281 Carbonic anhydrase IV Bos taurus 0.490
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.427
CHEMBL1937 Histone deacetylase 2 Homo sapiens 0.419

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
193.2 193.0739 0.89 4 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.32 - .93 -2.17 1 14 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL1231530. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CWXYHOHYCJXYFQ-UHFFFAOYSA-N
PubChem SID: 144204396 SID: 170466040 SID: 26746918 SID: 855574
Wikipedia Betamipron

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1231530



ACToR 3440-28-6
BindingDB 50344964
ChEBI 31278
DrugCentral 355
eMolecules 534959
EPA CompTox Dashboard DTXSID0045626
FDA SRS 3W0M245736
Human Metabolome Database HMDB0034250
IBM Patent System 73B4761E87EBC6E50DA91CFC7187FDE5
LINCS LSM-24956
Mcule MCULE-7715802662
MolPort MolPort-000-491-524
Nikkaji J208.000A
PDBe BYA
PubChem 71651
PubChem: Thomson Pharma 14748561
Selleck betamipron
SureChEMBL SCHEMBL605899 SCHEMBL20548456
ZINC ZINC000000012614

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