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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL28564
CHEMBL28564
Compound Name ELIPRODIL
ChEMBL Synonyms ELIPRODIL
Max Phase 2
Trade Names
Molecular Formula C20H23ClFNO

Additional synonyms for CHEMBL28564 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(CN1CCC(Cc2ccc(F)cc2)CC1)c3ccc(Cl)cc3
Standard InChI InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-1 ...
Download InChI
Standard InChI Key GGUSQTSTQSHJAH-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL28564

Molecule Features

CHEMBL28564 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov ELIPRODIL
The Cochrane Collaboration ELIPRODIL

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 CHEMBL28564. 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
CHEMBL3473 C-C chemokine receptor type 3 Homo sapiens 1.000
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 1.000
CHEMBL3465 Sigma opioid receptor Mus musculus 1.000
CHEMBL238 Dopamine transporter Homo sapiens 0.997
CHEMBL1904 Glutamate [NMDA] receptor subunit epsilon 2 Homo sapiens 0.995
CHEMBL313 Serotonin transporter Rattus norvegicus 0.995
CHEMBL231 Histamine H1 receptor Homo sapiens 0.976
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.959
CHEMBL401 Glutamate [NMDA] receptor subunit epsilon 3 Rattus norvegicus 0.956
CHEMBL228 Serotonin transporter Homo sapiens 0.868
CHEMBL287 Sigma opioid receptor Homo sapiens 0.831
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.780
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.732
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.296
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.286



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3473 C-C chemokine receptor type 3 Homo sapiens 1.000
CHEMBL338 Dopamine transporter Rattus norvegicus 1.000
CHEMBL311 Glutamate [NMDA] receptor subunit epsilon 2 Rattus norvegicus 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL3465 Sigma opioid receptor Mus musculus 1.000
CHEMBL3427 Dopamine D2 receptor Mus musculus 0.999
CHEMBL1904 Glutamate [NMDA] receptor subunit epsilon 2 Homo sapiens 0.999
CHEMBL238 Dopamine transporter Homo sapiens 0.995
CHEMBL304 Norepinephrine transporter Rattus norvegicus 0.992
CHEMBL401 Glutamate [NMDA] receptor subunit epsilon 3 Rattus norvegicus 0.984
CHEMBL228 Serotonin transporter Homo sapiens 0.982
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.949
CHEMBL231 Histamine H1 receptor Homo sapiens 0.918
CHEMBL287 Sigma opioid receptor Homo sapiens 0.893
CHEMBL4641 Voltage-gated T-type calcium channel alpha-1G subunit Homo sapiens 0.873
CHEMBL240 HERG Homo sapiens 0.810
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.644
CHEMBL222 Norepinephrine transporter Homo sapiens 0.637
CHEMBL3602 Sigma opioid receptor Rattus norvegicus 0.459
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.385

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
347.9 347.1452 4.92 5 23.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.99 8.42 4.71 3.73 2 24 0.83

Structural Alerts

There are no structural alerts for CHEMBL28564

Compound Cross References

ChemSpider ChemSpider:GGUSQTSTQSHJAH-UHFFFAOYSA-N
PubChem SID: 144204745 SID: 170466155 SID: 26753224 SID: 26753225 SID: 26753226 SID: 90340808
Wikipedia Eliprodil

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL28564



ACToR 119431-25-3
BindingDB 50079387
ChEBI 91784
DrugBank DB12869
eMolecules 537936
EPA CompTox Dashboard DTXSID1045744
IBM Patent System 34AD6E4C095EA3DD19356394C863326F
LINCS LSM-1677
MolPort MolPort-003-941-250
PubChem 60703
PubChem: Thomson Pharma 14802760
SureChEMBL SCHEMBL154047

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