ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL364447
CHEMBL364447
Compound Name DISERMOLIDE
ChEMBL Synonyms DISERMOLIDE
Max Phase 0
Trade Names
Molecular Formula C33H55NO8

Additional synonyms for CHEMBL364447 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](C\C(=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@ ...
Download SMILES
Standard InChI InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(3 ...
Download InChI
Standard InChI Key AADVCYNFEREWOS-OBRABYBLSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL364447

Molecule Features

CHEMBL364447 compound icon
Drug Type:Natural Product-derived Rule of Five:N 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 DISERMOLIDE
The Cochrane Collaboration DISERMOLIDE

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 CHEMBL364447. 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
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.437

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.767
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.603
CHEMBL5990 Breast cancer type 1 susceptibility protein Homo sapiens 0.426
CHEMBL3318 Tyrosinase Agaricus bisporus 0.211

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
593.8 593.3928 4.3 16 159.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 1 9 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.2 - 3.2 3.2 0 42 0.1

Structural Alerts

There are 8 structural alerts for CHEMBL364447. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AADVCYNFEREWOS-OBRABYBLSA-N
Wikipedia Discodermolide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL364447



ACToR 127943-53-7
ChEBI 80700
EPA CompTox Dashboard DTXSID40893493
FDA SRS DHG59994DN
KEGG Ligand C16746
NMRShiftDB 7314
PDBe 7AK
PubChem 643668
PubChem: Drugs of the Future 12014595
PubChem: Thomson Pharma 14862607 14936017
SureChEMBL SCHEMBL3990

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