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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105606
CHEMBL2105606
Compound Name DESASPIDIN
ChEMBL Synonyms DESASPIDIN
Max Phase 0
Trade Names
Molecular Formula C24H30O8

Additional synonyms for CHEMBL2105606 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(=O)C1=C(O)C(C)(C)C(=C(Cc2c(O)c(C(=O)CCC)c(O)cc2OC)C1=O) ...
Download SMILES
Standard InChI InChI=1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18) ...
Download InChI
Standard InChI Key GAHOBHHMYUYJDT-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105606

Molecule Features

CHEMBL2105606 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 DESASPIDIN
The Cochrane Collaboration DESASPIDIN

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105606. 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
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.910
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.662
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.632
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.563
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.552
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.461
CHEMBL3318 Tyrosinase Agaricus bisporus 0.406



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 1.000
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.994
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.980
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.955
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.949
CHEMBL4426 Phospholipase A2 group 1B Homo sapiens 0.860
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.821
CHEMBL3318 Tyrosinase Agaricus bisporus 0.778
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.633
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.601
CHEMBL1741221 Cysteine protease ATG4B Homo sapiens 0.457
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.411
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.282

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
446.5 446.1941 4.23 9 141.36 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.5 - 4.12 .35 1 32 0.33

Structural Alerts

There are 4 structural alerts for CHEMBL2105606. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P02 - ANTHELMINTICS
P02D - ANTICESTODALS
P02DX - Other anticestodals
P02DX01 - desaspidin

ChemSpider ChemSpider:GAHOBHHMYUYJDT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105606



ACToR 114-43-2
ChEBI 135960
DrugCentral 4377
EPA CompTox Dashboard DTXSID6074461
FDA SRS KV3495SGKS
Nikkaji J10.099D
PubChem: Thomson Pharma 15082440
SureChEMBL SCHEMBL2732746

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