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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL312862
CHEMBL312862
Compound Name DEMECOLCINE
ChEMBL Synonyms SUBSTANCE F | C-12669 | COLCHAMINE | DEMECOLCINE
Max Phase 0
Trade Names
Molecular Formula C21H25NO5

Additional synonyms for CHEMBL312862 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13
Standard InChI InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27- ...
Download InChI
Standard InChI Key NNJPGOLRFBJNIW-HNNXBMFYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL312862

Molecule Features

CHEMBL312862 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 DEMECOLCINE
The Cochrane Collaboration DEMECOLCINE

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 CHEMBL312862. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3394 Tubulin beta chain Bos taurus 1.000
CHEMBL1915 Tubulin beta-1 chain Homo sapiens 1.000
CHEMBL3658 Tubulin alpha chain Sus scrofa 1.000
CHEMBL3959 Quinone reductase 2 Homo sapiens 0.601
CHEMBL3199 Acetylcholinesterase Rattus norvegicus 0.232

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
371.4 371.1733 2.95 5 66.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.48 1.63 .52 2 27 0.87

Structural Alerts

There are 5 structural alerts for CHEMBL312862. To view alerts please click here.

Compound Cross References

ATC L - ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
L01 - ANTINEOPLASTIC AGENTS
L01C - PLANT ALKALOIDS AND OTHER NATURAL PRODUCTS
L01CC - Colchicine derivatives
L01CC01 - demecolcine

ChemSpider ChemSpider:NNJPGOLRFBJNIW-HNNXBMFYSA-N
PubChem SID: 144205849 SID: 164339377 SID: 56320682 SID: 56320683
Wikipedia Demecolcine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL312862



ACToR 477-30-5
BindingDB 50014872
ChEBI 4393
DrugCentral 4375
eMolecules 493994
EPA CompTox Dashboard DTXSID7020342
FDA SRS Z01IVE25KI
IBM Patent System 99828E2DE2E2B4E4F6DE497124723792
LINCS LSM-6590
Mcule MCULE-5448914877
Metabolights MTBLC4393
MolPort MolPort-002-507-437
Nikkaji J9.231B
PDBe LON
PubChem 220401
PubChem: Thomson Pharma 24739737
SureChEMBL SCHEMBL8161
ZINC ZINC000003872132

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