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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104698
CHEMBL2104698
Compound Name DERAMCICLANE
ChEMBL Synonyms DERAMCICLANE
Max Phase 0
Trade Names
Molecular Formula C20H31NO

Additional synonyms for CHEMBL2104698 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CCO[C@@]1(C[C@H]2CC[C@]1(C)C2(C)C)c3ccccc3
Standard InChI InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13 ...
Download InChI
Standard InChI Key QOBGWWQAMAPULA-RLLQIKCJSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104698

Molecule Features

CHEMBL2104698 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 DERAMCICLANE
The Cochrane Collaboration DERAMCICLANE

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 CHEMBL2104698. 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
CHEMBL287 Sigma opioid receptor Homo sapiens 0.999
CHEMBL3996 Oxytocin receptor Rattus norvegicus 0.989
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.929
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.897
CHEMBL6184 Transporter Rattus norvegicus 0.895
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.799
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.543
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.370
CHEMBL2014 Nociceptin receptor Homo sapiens 0.307



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL287 Sigma opioid receptor Homo sapiens 1.000
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL3996 Oxytocin receptor Rattus norvegicus 0.996
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.985
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.935
CHEMBL3766 Vasopressin V2 receptor Rattus norvegicus 0.896
CHEMBL4780 Acetylcholinesterase Torpedo californica 0.759
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.675
CHEMBL4931 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase Homo sapiens 0.621
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.581
CHEMBL2014 Nociceptin receptor Homo sapiens 0.530
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.254

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
301.5 301.2406 3.96 5 12.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.84 4.56 3.11 1 22 0.82

Structural Alerts

There are no structural alerts for CHEMBL2104698

Compound Cross References

ChemSpider ChemSpider:QOBGWWQAMAPULA-RLLQIKCJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104698



ACToR 120444-71-5
DrugBank DB06512
EPA CompTox Dashboard DTXSID10152862
FDA SRS O5KFK61E74
Guide to Pharmacology 5490
IBM Patent System F0F81D99039F63979DA4EEBFCC92B10B
Nikkaji J561.807J
PubChem 119590
PubChem: Thomson Pharma 16241831
SureChEMBL SCHEMBL548911
ZINC ZINC000003643198

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