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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2110814
CHEMBL2110814
Compound Name DELUCEMINE
ChEMBL Synonyms DELUCEMINE HYDROCHLORIDE | DELUCEMINE | NPS 1506·HCL
Max Phase 0
Trade Names
Molecular Formula C16H17F2N

Additional synonyms for CHEMBL2110814 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCC(c1cccc(F)c1)c2cccc(F)c2
Standard InChI InChI=1S/C16H17F2N/c1-19-9-8-16(12-4-2-6-14(17)10-12)13-5-3- ...
Download InChI
Standard InChI Key MUGNLPWYHGOJEG-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2110814

Molecule Features

CHEMBL2110814 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

Mechanism of Action

Mechanism of Action ChEMBL Target References
Glutamate [NMDA] receptor antagonist Glutamate [NMDA] receptor PubMed

Clinical Data

ClinicalTrials.gov DELUCEMINE
The Cochrane Collaboration DELUCEMINE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2110814. 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
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL6184 Transporter Rattus norvegicus 0.997
CHEMBL228 Serotonin transporter Homo sapiens 0.997
CHEMBL338 Dopamine transporter Rattus norvegicus 0.894
CHEMBL313 Serotonin transporter Rattus norvegicus 0.701
CHEMBL3048 Nitric-oxide synthase, brain Rattus norvegicus 0.508
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.481
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.372
CHEMBL238 Dopamine transporter Homo sapiens 0.277



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL222 Norepinephrine transporter Homo sapiens 1.000
CHEMBL6184 Transporter Rattus norvegicus 1.000
CHEMBL228 Serotonin transporter Homo sapiens 0.999
CHEMBL238 Dopamine transporter Homo sapiens 0.877
CHEMBL338 Dopamine transporter Rattus norvegicus 0.839
CHEMBL313 Serotonin transporter Rattus norvegicus 0.816
CHEMBL1878 Calcium sensing receptor Homo sapiens 0.687
CHEMBL3048 Nitric-oxide synthase, brain Rattus norvegicus 0.622
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.397
CHEMBL3464 Nitric oxide synthase, inducible Mus musculus 0.286
CHEMBL5857 Trace amine-associated receptor 1 Homo sapiens 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
261.3 261.1329 3.71 5 12.03 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.29 2.69 0 2 19 0.86

Structural Alerts

There are no structural alerts for CHEMBL2110814

Compound Cross References

ChemSpider ChemSpider:MUGNLPWYHGOJEG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2110814



ACToR 186495-49-8
EPA CompTox Dashboard DTXSID20171908
FDA SRS 124LSR3H2X
IBM Patent System DE3EFBBCF992D138E24E51D2478D6C3B
Nikkaji J1.425.986D
PubChem 156421
PubChem: Thomson Pharma 14750191
SureChEMBL SCHEMBL678708

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