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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104758
CHEMBL2104758
Compound Name MEDIBAZINE
ChEMBL Synonyms S 4105 | MEDIBAZINE
Max Phase 0
Trade Names
Molecular Formula C25H26N2O2

Additional synonyms for CHEMBL2104758 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccc5OCOc5c4
Standard InChI InChI=1S/C25H26N2O2/c1-3-7-21(8-4-1)25(22-9-5-2-6-10-22)27-1 ...
Download InChI
Standard InChI Key ORAUEDBBTFLQSK-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104758

Molecule Features

CHEMBL2104758 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 MEDIBAZINE
The Cochrane Collaboration MEDIBAZINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104758. 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
CHEMBL4191 Monoglyceride lipase Homo sapiens 1.000
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.999
CHEMBL313 Serotonin transporter Rattus norvegicus 0.999
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.997
CHEMBL240 HERG Homo sapiens 0.995
CHEMBL287 Sigma opioid receptor Homo sapiens 0.993
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.986
CHEMBL2014 Nociceptin receptor Homo sapiens 0.979
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.972
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.954
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.927
CHEMBL4730 Melanin-concentrating hormone receptor 1 Mus musculus 0.917
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.916
CHEMBL231 Histamine H1 receptor Homo sapiens 0.904
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.885
CHEMBL236 Delta opioid receptor Homo sapiens 0.818
CHEMBL233 Mu opioid receptor Homo sapiens 0.813
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.795
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 0.708
CHEMBL228 Serotonin transporter Homo sapiens 0.649



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 1.000
CHEMBL4191 Monoglyceride lipase Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 0.999
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.996
CHEMBL3943 Histamine H1 receptor Cavia porcellus 0.993
CHEMBL236 Delta opioid receptor Homo sapiens 0.989
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.987
CHEMBL2014 Nociceptin receptor Homo sapiens 0.987
CHEMBL287 Sigma opioid receptor Homo sapiens 0.981
CHEMBL234 Dopamine D3 receptor Homo sapiens 0.968
CHEMBL233 Mu opioid receptor Homo sapiens 0.966
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.954
CHEMBL240 HERG Homo sapiens 0.945
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.904
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.868
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.864
CHEMBL4730 Melanin-concentrating hormone receptor 1 Mus musculus 0.783
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.775
CHEMBL237 Kappa opioid receptor Homo sapiens 0.616

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
386.5 386.1994 4.82 5 24.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.57 4.31 4.23 3 29 0.63

Structural Alerts

There are no structural alerts for CHEMBL2104758

Compound Cross References

ChemSpider ChemSpider:ORAUEDBBTFLQSK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104758



ACToR 53-31-6
ChEBI 135607
DrugCentral 3768
EPA CompTox Dashboard DTXSID70201042
FDA SRS 7NFK89B690
IBM Patent System A3633461EFFF1641CA73B9DB24469D65
Nikkaji J4.142D
PubChem 30974
PubChem: Thomson Pharma 15400916
SureChEMBL SCHEMBL308996
ZINC ZINC000022463243

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