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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105984
CHEMBL2105984
Compound Name CILOBRADINE
ChEMBL Synonyms CILOBRADINE
Max Phase 1
Trade Names
Molecular Formula C28H38N2O5

Additional synonyms for CHEMBL2105984 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCN2CCC[C@@H](CN3CCc4cc(OC)c(OC)cc4CC3=O)C2)cc1OC
Standard InChI InChI=1S/C28H38N2O5/c1-32-24-8-7-20(14-25(24)33-2)9-12-29-11 ...
Download InChI
Standard InChI Key OBUFMJDDZTXJPY-OAQYLSRUSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2105984

Molecule Features

CHEMBL2105984 compound icon
Drug Type:Synthetic Small Molecule 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 CILOBRADINE
The Cochrane Collaboration CILOBRADINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2105984. 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
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.997
CHEMBL3198 Acetylcholinesterase Mus musculus 0.992
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.986
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.956
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.944
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.896
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.838
CHEMBL240 HERG Homo sapiens 0.813
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.734
CHEMBL287 Sigma opioid receptor Homo sapiens 0.734
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.623
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.599
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.457
CHEMBL3998 Dopamine D2 receptor Bos taurus 0.403
CHEMBL264 Histamine H3 receptor Homo sapiens 0.369
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.300
CHEMBL233 Mu opioid receptor Homo sapiens 0.268



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 1.000
CHEMBL4153 Sigma-1 receptor Cavia porcellus 1.000
CHEMBL3198 Acetylcholinesterase Mus musculus 0.999
CHEMBL339 Dopamine D2 receptor Rattus norvegicus 0.995
CHEMBL3004 Multidrug resistance-associated protein 1 Homo sapiens 0.994
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.992
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.989
CHEMBL1850 Dopamine D5 receptor Homo sapiens 0.989
CHEMBL319 Alpha-1a adrenergic receptor Rattus norvegicus 0.983
CHEMBL240 HERG Homo sapiens 0.981
CHEMBL1898 Serotonin 1b (5-HT1b) receptor Homo sapiens 0.935
CHEMBL3467 P-glycoprotein 1 Mus musculus 0.916
CHEMBL287 Sigma opioid receptor Homo sapiens 0.865
CHEMBL4302 P-glycoprotein 1 Homo sapiens 0.801
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.780
CHEMBL315 Alpha-1b adrenergic receptor Rattus norvegicus 0.739
CHEMBL233 Mu opioid receptor Homo sapiens 0.717
CHEMBL231 Histamine H1 receptor Homo sapiens 0.561
CHEMBL237 Kappa opioid receptor Homo sapiens 0.553
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.519

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
482.6 482.2781 3.89 9 60.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.86 4.94 3.6 2 35 0.54

Structural Alerts

There are no structural alerts for CHEMBL2105984

Compound Cross References

ChemSpider ChemSpider:OBUFMJDDZTXJPY-OAQYLSRUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105984



ACToR 147541-45-5
Nikkaji J555.358J
PubChem 132989
ZINC ZINC000003780122

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