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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL36591
CHEMBL36591
Compound Name ALAPROCLATE
ChEMBL Synonyms Alaproclate Hydrochloride | ALAPROCLATE | GEA 654
Max Phase 0
Trade Names
Molecular Formula C13H18ClNO2

Additional synonyms for CHEMBL36591 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
Standard InChI InChI=1S/C13H18ClNO2/c1-9(15)12(16)17-13(2,3)8-10-4-6-11(14) ...
Download InChI
Standard InChI Key FZSPJBYOKQPKCD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL36591

Molecule Features

CHEMBL36591 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Depressive DisorderD003866EFO:0003761unipolar depression0ATC

Clinical Data

ClinicalTrials.gov ALAPROCLATE
The Cochrane Collaboration ALAPROCLATE

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 CHEMBL36591. 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
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.665

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL259 Melanocortin receptor 4 Homo sapiens 0.484

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
255.8 255.1026 2.55 4 52.32 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.76 3.07 2.56 1 17 0.84

Structural Alerts

There are 2 structural alerts for CHEMBL36591. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AB - Selective serotonin reuptake inhibitors
N06AB07 - alaproclate

ChemSpider ChemSpider:FZSPJBYOKQPKCD-UHFFFAOYSA-N
PubChem SID: 104171098 SID: 144203617 SID: 170466583 SID: 26748907 SID: 90341341
Wikipedia Alaproclate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL36591



ACToR 60719-82-6
BindingDB 76298
ChEBI 91544
DrugBank DB13233
EPA CompTox Dashboard DTXSID5045122
IBM Patent System 8C0570C5184BDF3E470188FD1CCD2C86
LINCS LSM-1333
PubChem 2081
PubChem: Drugs of the Future 24714813
PubChem: Thomson Pharma 15045269
SureChEMBL SCHEMBL34357

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