ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL419045
CHEMBL419045
Compound Name GAVESTINEL SODIUM
ChEMBL Synonyms Gavestinel sodium
Max Phase 0
Trade Names
Molecular Formula C18H11Cl2N2O3.Na

Additional synonyms for CHEMBL419045 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[O-]C(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\C(=O)Nc3ccccc3
Standard InChI InChI=1S/C18H12Cl2N2O3.Na/c19-10-8-13(20)16-12(17(18(24)25)2 ...
Download InChI
Standard InChI Key GRSDSTMFQHAESM-UHDJGPCESA-M

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL419045

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 CHEMBL419045. 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
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 1.000
CHEMBL3710 Prostanoid EP3 receptor Homo sapiens 1.000
CHEMBL2015 Glutamate (NMDA) receptor subunit zeta 1 Homo sapiens 0.998
CHEMBL3921 Heparanase Homo sapiens 0.850
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.765

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL330 Glutamate (NMDA) receptor subunit zeta 1 Rattus norvegicus 1.000
CHEMBL3710 Prostanoid EP3 receptor Homo sapiens 1.000
CHEMBL2015 Glutamate (NMDA) receptor subunit zeta 1 Homo sapiens 0.997
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.856
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.639
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.600
CHEMBL3886 Mixed lineage kinase 7 Homo sapiens 0.584
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.576
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.507
CHEMBL3921 Heparanase Homo sapiens 0.386
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.368
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.324

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
375.2 374.0225 4.63 4 82.19 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.77 .31 4.13 1.05 3 25 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL419045. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GRSDSTMFQHAESM-UHDJGPCESA-M
PubChem SID: 26753291
Wikipedia Gavestinel

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL419045



eMolecules 27315433
EPA CompTox Dashboard DTXSID20165327
FDA SRS 80W7787JVB
Nikkaji J817.136J
PubChem 16759177
PubChem: Drugs of the Future 12014828
PubChem: Thomson Pharma 16699056
SureChEMBL SCHEMBL1720490

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/GRSDSTMFQHAESM-UHDJGPCESA-M spacer
spacer