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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL533841
CHEMBL533841
Compound Name CINCHONIDINE
ChEMBL Synonyms CINCHONIDINE SULFATE
Max Phase 0
Trade Names
Molecular Formula C19H22N2O

Additional synonyms for CHEMBL533841 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34
Standard InChI InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)1 ...
Download InChI
Standard InChI Key KMPWYEUPVWOPIM-KODHJQJWSA-N

Sources

  • GSK Malaria Screening
  • PubChem BioAssays
  • Scientific Literature
  • St Jude Leishmania Screening
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL533841

Molecule Features

CHEMBL533841 compound icon
Drug Type:Natural Product-derived 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 CINCHONIDINE
The Cochrane Collaboration CINCHONIDINE

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 CHEMBL533841. 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
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL6084 Acetylcholine-binding protein Lymnaea stagnalis 0.226

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.999
CHEMBL6084 Acetylcholine-binding protein Lymnaea stagnalis 0.512

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
294.4 294.1732 2.75 3 36.36 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.98 9.33 2.79 .9 2 22 0.88

Structural Alerts

There are 3 structural alerts for CHEMBL533841. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KMPWYEUPVWOPIM-KODHJQJWSA-N
PubChem SID: 56463101
Wikipedia Cinchonidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL533841



Brenda 29857
ChEBI 3703
eMolecules 30152443 29536030
FDA SRS 1U622LRA8Z
IBM Patent System 96D558193E07DB13D02D7897F5D5BA0A 2E03EBC46058A6A29D23F9302921424F 406450CB4281F39A2429228D03EB4EE0
LINCS LSM-6591
Mcule MCULE-2763608867
Metabolights MTBLC3703
MolPort MolPort-003-665-608
Nikkaji J1.486.638H J6.003H
PubChem 101744
PubChem: Thomson Pharma 16024508
SureChEMBL SCHEMBL159532
ZINC ZINC000000155697

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