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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105136
CHEMBL2105136
Compound Name NICOCODINE
ChEMBL Synonyms NICOCODINE
Max Phase 0
Trade Names
Molecular Formula C24H24N2O4

Additional synonyms for CHEMBL2105136 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](OC(=O)c5cccnc5)[C@@H]6Oc1c2[ ...
Download SMILES
Standard InChI InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3- ...
Download InChI
Standard InChI Key RYBGRHAWFUVMST-MJFIPZRTSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105136

Molecule Features

CHEMBL2105136 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 NICOCODINE
The Cochrane Collaboration NICOCODINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105136. 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
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.999
CHEMBL4329 Kappa opioid receptor Mus musculus 0.999
CHEMBL3041 Mu opioid receptor Bos taurus 0.987
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.698
CHEMBL269 Delta opioid receptor Rattus norvegicus 0.270



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL4329 Kappa opioid receptor Mus musculus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 0.999
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.999
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.400

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
404.5 404.1736 2.76 3 60.89 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.78 2.49 1.97 2 30 0.58

Structural Alerts

There are 2 structural alerts for CHEMBL2105136. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RYBGRHAWFUVMST-MJFIPZRTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105136



ACToR 3688-66-2
ChEBI 135650
DrugCentral 1914
EPA CompTox Dashboard DTXSID10190360
FDA SRS DYX391P13E
IBM Patent System 6DB5830AE903CCDA4BE1A948A7AEFE22
Metabolights MTBLC135650
Nikkaji J15.135A
PubChem 5463872
PubChem: Thomson Pharma 15426460
SureChEMBL SCHEMBL159020
ZINC ZINC000004217089

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