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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104623
CHEMBL2104623
Compound Name NICODICODINE
ChEMBL Synonyms NICODICODINE
Max Phase 0
Trade Names
Molecular Formula C24H26N2O4

Additional synonyms for CHEMBL2104623 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C[C@@H]3[C@@H]4CC[C@H](OC(=O)c5cccnc5)[C@@H]6Oc1c2[C ...
Download SMILES
Standard InChI InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3- ...
Download InChI
Standard InChI Key GTGRMWCOZHEYRL-MJFIPZRTSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104623

Molecule Features

CHEMBL2104623 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 NICODICODINE
The Cochrane Collaboration NICODICODINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104623. 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
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 0.995
CHEMBL3041 Mu opioid receptor Bos taurus 0.948



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL236 Delta opioid receptor Homo sapiens 1.000
CHEMBL233 Mu opioid receptor Homo sapiens 1.000
CHEMBL237 Kappa opioid receptor Homo sapiens 1.000
CHEMBL2858 Mu opioid receptor Mus musculus 1.000
CHEMBL4354 Mu opioid receptor Cavia porcellus 1.000
CHEMBL3952 Kappa opioid receptor Cavia porcellus 1.000
CHEMBL3041 Mu opioid receptor Bos taurus 0.993
CHEMBL4329 Kappa opioid receptor Mus musculus 0.467
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.237

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
406.5 406.1893 2.98 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
- 7.97 1.91 1.24 2 30 0.73

Structural Alerts

There are 1 structural alerts for CHEMBL2104623. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GTGRMWCOZHEYRL-MJFIPZRTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104623



ACToR 808-24-2
EPA CompTox Dashboard DTXSID40230642
FDA SRS 04G0T06UGT
IBM Patent System 2BC20DC14C9123F08C641C97ED7C9545
Nikkaji J13.794D
PubChem 5464304
SureChEMBL SCHEMBL160161
ZINC ZINC000004217090

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