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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL18116
CHEMBL18116
Compound Name TOLOXATONE
ChEMBL Synonyms TOLOXATONE
Max Phase 0
Trade Names
Molecular Formula C11H13NO3

Additional synonyms for CHEMBL18116 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(c1)N2CC(CO)OC2=O
Standard InChI InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14 ...
Download InChI
Standard InChI Key MXUNKHLAEDCYJL-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL18116

Molecule Features

CHEMBL18116 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov TOLOXATONE
The Cochrane Collaboration TOLOXATONE

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 CHEMBL18116. 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
CHEMBL3254 Monoamine oxidase A Bos taurus 0.634
CHEMBL5062 Coagulation factor X Oryctolagus cuniculus 0.245

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5062 Coagulation factor X Oryctolagus cuniculus 0.700
CHEMBL3254 Monoamine oxidase A Bos taurus 0.445
CHEMBL5137 Metabotropic glutamate receptor 2 Homo sapiens 0.251

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
207.2 207.0895 1.31 2 49.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.53 1.53 1 15 0.8

Structural Alerts

There are no structural alerts for CHEMBL18116

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AG - Monoamine oxidase A inhibitors
N06AG03 - toloxatone

ChemSpider ChemSpider:MXUNKHLAEDCYJL-UHFFFAOYSA-N
Wikipedia Toloxatone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL18116



ACToR 29218-27-7
BindingDB 50110725
Brenda 41164
ChemicalBook CB8752750
DrugBank DB09245
eMolecules 6843496
EPA CompTox Dashboard DTXSID40865478
IBM Patent System 1039F6C7C1A588155EEFB18FE9CEC94C
Nikkaji J21.701H
PubChem 34521
PubChem: Drugs of the Future 12013317
PubChem: Thomson Pharma 14773219
SureChEMBL SCHEMBL49437

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