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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106586
CHEMBL2106586
Compound Name CYCOTIAMINE
ChEMBL Synonyms CYCLOCARBOTHIAMINE | CYCOTIAMINE
Max Phase 0
Trade Names
Molecular Formula C13H16N4O3S

Additional synonyms for CHEMBL2106586 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C\C(=C\1/CCOC(=O)S1)\N(Cc2cnc(C)nc2N)C=O
Standard InChI InChI=1S/C13H16N4O3S/c1-8(11-3-4-20-13(19)21-11)17(7-18)6-10 ...
Download InChI
Standard InChI Key LLJDJQYGZBQFIF-FLIBITNWSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106586

Molecule Features

CHEMBL2106586 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 CYCOTIAMINE
The Cochrane Collaboration CYCOTIAMINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106586. 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
CHEMBL4983 Transketolase Homo sapiens 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4983 Transketolase Homo sapiens 1.000

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
308.4 308.0943 1.83 4 98.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.51 -1.19 -1.19 1 21 0.67

Structural Alerts

There are 8 structural alerts for CHEMBL2106586. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LLJDJQYGZBQFIF-FLIBITNWSA-N
PubChem SID: 170465848

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106586



ACToR 6092-18-8
EPA CompTox Dashboard DTXSID2057784
PubChem 10357917
PubChem: Thomson Pharma 15370789
SureChEMBL SCHEMBL483588
ZINC ZINC000000001235

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