ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL82970
CHEMBL82970
Compound Name SALICYLANILIDE
ChEMBL Synonyms Salicylanilide
Max Phase 0
Trade Names
Molecular Formula C13H11NO2

Additional synonyms for CHEMBL82970 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccccc1C(=O)Nc2ccccc2
Standard InChI InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3- ...
Download InChI
Standard InChI Key WKEDVNSFRWHDNR-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL82970

Molecule Features

CHEMBL82970 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

Clinical Data

ClinicalTrials.gov SALICYLANILIDE
The Cochrane Collaboration SALICYLANILIDE

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 CHEMBL82970. 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
CHEMBL3766 Vasopressin V2 receptor Rattus norvegicus 0.974
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.966
CHEMBL4017 Sodium channel protein type X alpha subunit Rattus norvegicus 0.954
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.950
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.877
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.698
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.684
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.537
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.532
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.524
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.479
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.403
CHEMBL5514 Huntingtin Homo sapiens 0.283
CHEMBL2392 DNA polymerase beta Homo sapiens 0.241



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.998
CHEMBL1293316 Relaxin receptor 1 Homo sapiens 0.985
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.968
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.957
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.957
CHEMBL2871 Cholecystokinin A receptor Rattus norvegicus 0.834
CHEMBL4017 Sodium channel protein type X alpha subunit Rattus norvegicus 0.743
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.738
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.676
CHEMBL5514 Huntingtin Homo sapiens 0.619
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.618
CHEMBL2392 DNA polymerase beta Homo sapiens 0.568
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.461
CHEMBL2321614 Potassium channel subfamily K member 9 Homo sapiens 0.446
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.427
CHEMBL2787 Metabotropic glutamate receptor 4 Rattus norvegicus 0.423
CHEMBL3286 Urokinase-type plasminogen activator Homo sapiens 0.416
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.397
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.390
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.373

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
213.2 213.079 2.64 2 49.33 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.11 - 3.22 2.93 2 16 0.81

Structural Alerts

There are no structural alerts for CHEMBL82970

Compound Cross References

ChemSpider ChemSpider:WKEDVNSFRWHDNR-UHFFFAOYSA-N
PubChem SID: 144211618 SID: 7972817 SID: 84986996

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL82970



ACToR 87-17-2
BindingDB 234300
ChEBI 239133
ChemicalBook CB9124965
DrugCentral 3539
eMolecules 480609
EPA CompTox Dashboard DTXSID7021784
FDA SRS LHP8NEY345
IBM Patent System EB6BA999BAEB94F10ABD668E1DFBC558
KEGG Ligand C18915
Mcule MCULE-5347120160
MolPort MolPort-001-781-621
Nikkaji J4.273K
NMRShiftDB 30096240
PDBe SLI
PubChem 6872
PubChem: Thomson Pharma 14748949
Selleck salicylanilide
SureChEMBL SCHEMBL152221
ZINC ZINC000000002057

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