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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL563350
CHEMBL563350
Compound Name ACEVALTRATE
ChEMBL Synonyms ACEVALTRATE
Max Phase 0
Trade Names
Molecular Formula C24H32O10

Additional synonyms for CHEMBL563350 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)C)C2=C[C@H](OC(=O)CC(C)(C)OC( ...
Download SMILES
Standard InChI InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)1 ...
Download InChI
Standard InChI Key FWKBQAVMKVZEOT-STCFVSJZSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL563350

Molecule Features

CHEMBL563350 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ACEVALTRATE
The Cochrane Collaboration ACEVALTRATE

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 CHEMBL563350. 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
CHEMBL4662 Proteasome Macropain subunit MB1 Homo sapiens 0.356
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.315

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 1.000
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 1.000
CHEMBL2085 Macrophage migration inhibitory factor Homo sapiens 0.954
CHEMBL4796 Beta-chymotrypsin Homo sapiens 0.700
CHEMBL2407 Elastase 2A Sus scrofa 0.257

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
480.5 480.1995 1.36 13 126.96 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 0 0 10 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .28 .28 0 34 0.36

Structural Alerts

There are 13 structural alerts for CHEMBL563350. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FWKBQAVMKVZEOT-STCFVSJZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL563350



ACToR 25161-41-5
ChEBI 80704
EPA CompTox Dashboard DTXSID30179834
FDA SRS S9MFK45GY9
KEGG Ligand C16752
Nikkaji J236.070E
PubChem 65717
SureChEMBL SCHEMBL2110695
ZINC ZINC000030731451

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