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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13828
CHEMBL13828
Compound Name OXATOMIDE
ChEMBL Synonyms OXATOMIDE | TINSET | R 35,443
Max Phase 4 (Approved)
Trade Names TINSET
Molecular Formula C27H30N4O

Additional synonyms for CHEMBL13828 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1Nc2ccccc2N1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5
Standard InChI InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-1 ...
Download InChI
Standard InChI Key BAINIUMDFURPJM-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL13828

Molecule Features

CHEMBL13828 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Muscular Dystrophy, DuchenneD020388Orphanet:98896Duchenne muscular dystrophy2ClinicalTrials

Clinical Data

ClinicalTrials.gov OXATOMIDE
The Cochrane Collaboration OXATOMIDE

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 CHEMBL13828. 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
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.999
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.999
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.999
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.976
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 0.960
CHEMBL2536 Phospholipase D1 Homo sapiens 0.956
CHEMBL232 Alpha-1b adrenergic receptor Homo sapiens 0.950
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.947
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.946
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.926



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 1.000
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 1.000
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 1.000
CHEMBL2014 Nociceptin receptor Homo sapiens 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 1.000
CHEMBL231 Histamine H1 receptor Homo sapiens 1.000
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 1.000
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 1.000
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 1.000
CHEMBL234 Dopamine D3 receptor Homo sapiens 1.000
CHEMBL324 Serotonin 2c (5-HT2c) receptor Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.999
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.999
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.997
CHEMBL223 Alpha-1d adrenergic receptor Homo sapiens 0.984
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.977
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.976
CHEMBL233 Mu opioid receptor Homo sapiens 0.954
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.923
CHEMBL2536 Phospholipase D1 Homo sapiens 0.902

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
426.6 426.242 4.13 7 44.27 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.2 7.5 4.34 4.06 4 32 0.48

Structural Alerts

There are no structural alerts for CHEMBL13828

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R06 - ANTIHISTAMINES FOR SYSTEMIC USE
R06A - ANTIHISTAMINES FOR SYSTEMIC USE
R06AE - Piperazine derivatives
R06AE06 - oxatomide

ChemSpider ChemSpider:BAINIUMDFURPJM-UHFFFAOYSA-N
PubChem SID: 11111579 SID: 144203770 SID: 170466059 SID: 50100302 SID: 50106789 SID: 50106790 SID: 85231171 SID: 855791
Wikipedia Oxatomide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13828



ACToR 60607-34-3
BindingDB 76863
ChEBI 31943
DrugBank DB12877
DrugCentral 2014
eMolecules 31777987 593098
EPA CompTox Dashboard DTXSID4045181
FDA SRS J31IL9Z2EE
Human Metabolome Database HMDB0240225
IBM Patent System 4BCA582F88B941181BBCDE26937799B6
LINCS LSM-45932
Mcule MCULE-7893533906
MolPort MolPort-001-964-500 MolPort-000-714-823
Nikkaji J18.379B
PubChem 4615 1385580
PubChem: Drugs of the Future 12013337
PubChem: Thomson Pharma 14782886
SureChEMBL SCHEMBL28824
ZINC ZINC000019632896

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