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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL287631
CHEMBL287631
Compound Name PROGABIDE
ChEMBL Synonyms GABREN | SL 76 002 | PROGABIDE
Max Phase 0
Trade Names
Molecular Formula C17H16ClFN2O2

Additional synonyms for CHEMBL287631 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)CCC\N=C(/c1ccc(Cl)cc1)\c2cc(F)ccc2O
Standard InChI InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(2 ...
Download InChI
Standard InChI Key IBALRBWGSVJPAP-HEHNFIMWSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL287631

Molecule Features

CHEMBL287631 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
EPILEPSYD004827EFO:0000474EPILEPSY4ATC

Clinical Data

ClinicalTrials.gov PROGABIDE
The Cochrane Collaboration PROGABIDE

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 CHEMBL287631. 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
CHEMBL3180 Carboxylesterase 2 Homo sapiens 0.496

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5800 Falcipain 2 Plasmodium falciparum 0.852
CHEMBL2085 Macrophage migration inhibitory factor Homo sapiens 0.765

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
334.8 334.0884 3.55 6 75.68 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.33 2.97 2.96 2 23 0.63

Structural Alerts

There are 4 structural alerts for CHEMBL287631. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N03 - ANTIEPILEPTICS
N03A - ANTIEPILEPTICS
N03AG - Fatty acid derivatives
N03AG05 - progabide

ChemSpider ChemSpider:IBALRBWGSVJPAP-HEHNFIMWSA-N
Wikipedia Progabide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL287631



ACToR 62666-20-0
Nikkaji J19.587A
PubChem: Thomson Pharma 14875427
SureChEMBL SCHEMBL35328
ZINC ZINC000013519914

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