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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL712
CHEMBL712
Compound Name ANISINDIONE
ChEMBL Synonyms ANISINDIONE | MIRADON
Max Phase 4 (Approved)
Trade Names MIRADON
Molecular Formula C16H12O3

Additional synonyms for CHEMBL712 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1)C2C(=O)c3ccccc3C2=O
Standard InChI InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5 ...
Download InChI
Standard InChI Key XRCFXMGQEVUZFC-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL712

Molecule Features

CHEMBL712 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Vitamin K-dependent gamma-carboxylase inhibitor Vitamin K-dependent gamma-carboxylase ISBN PubMed

Clinical Data

ClinicalTrials.gov ANISINDIONE
The Cochrane Collaboration ANISINDIONE

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 CHEMBL712. 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
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.989
CHEMBL220 Acetylcholinesterase Homo sapiens 0.891
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.556
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.262
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.218

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.985
CHEMBL220 Acetylcholinesterase Homo sapiens 0.906
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.844
CHEMBL5763 Cholinesterase Equus caballus 0.636
CHEMBL5393 ATP-binding cassette sub-family G member 2 Homo sapiens 0.492
CHEMBL3949 Endothelin receptor ET-B Sus scrofa 0.467
CHEMBL1293293 Neuropeptides B/W receptor type 1 Homo sapiens 0.391
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.356
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 0.319
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.240

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
252.3 252.0786 2.86 2 43.37 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.64 - 3.27 3.24 2 19 0.77

Structural Alerts

There are 4 structural alerts for CHEMBL712. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XRCFXMGQEVUZFC-UHFFFAOYSA-N
PubChem SID: 144204923 SID: 14729672 SID: 170465379 SID: 26748631 SID: 50086377
Wikipedia Anisindione

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL712



ACToR 117-37-3
BindingDB 50280155
ChEBI 133809
DrugBank DB01125
DrugCentral 222
eMolecules 1985514
EPA CompTox Dashboard DTXSID3022611
FDA SRS S747T1ERAJ
Guide to Pharmacology 6960
Human Metabolome Database HMDB0015257
IBM Patent System CAA91C0676DFA6CE84435A74DF549FE0
Mcule MCULE-6278934749
MolPort MolPort-002-318-562
Nikkaji J36.826A
PharmGKB PA164746467
PubChem 2197
PubChem: Thomson Pharma 15391997
SureChEMBL SCHEMBL49379
ZINC ZINC000100015486

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