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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL501756
CHEMBL501756
Compound Name BRUCINE
ChEMBL Synonyms Brucine | Brucine Sulfate
Max Phase 0
Trade Names
Molecular Formula C23H26N2O4

Additional synonyms for CHEMBL501756 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2N3[C@H]4[C@@H]5[C@H](CC3=O)OCC=C6CN7CC[C@]4([C@@H]7C[ ...
Download SMILES
Standard InChI InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)1 ...
Download InChI
Standard InChI Key RRKTZKIUPZVBMF-IBTVXLQLSA-N

Molecule Features

CHEMBL501756 compound icon
Drug Type:Natural Product 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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 1 structural alerts for CHEMBL501756. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL501756

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 CHEMBL501756. 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
CHEMBL233 Mu opioid receptor Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
394.5 394.1893 1.11 2 51.24 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.28 - 2.03 2.03 1 29 0.7

Compound Cross References

ChemSpider ChemSpider:RRKTZKIUPZVBMF-IBTVXLQLSA-N
PubChem SID: 144204902 SID: 144212491 SID: 14719301 SID: 49681539
Wikipedia Brucine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL501756



BindingDB 50401037
ChEBI 3193
eMolecules 31587479 30152436 36752277 29917726 474456
FDA SRS 6NG17YCK6H
Guide to Pharmacology 342
IBM Patent System 99FEA14C36CFD1DC7B1A6393DA7786C5
KEGG Ligand C09084
LINCS LSM-5758
Mcule MCULE-9524496694 MCULE-7700696523
MolPort MolPort-001-742-585
NIH Clinical Collection SAM001246865
Nikkaji J5.693F
PubChem 442021
PubChem: Thomson Pharma 14903268
SureChEMBL SCHEMBL113229

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