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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL154111
CHEMBL154111
Compound Name SALSALATE
ChEMBL Synonyms SALSALATE | DISALCID | SASAPYRINE | SALICYLSALICYLIC ACID
Max Phase 4 (Approved)
Trade Names DISALCID
Molecular Formula C14H10O5

Additional synonyms for CHEMBL154111 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1ccccc1OC(=O)c2ccccc2O
Standard InChI InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10 ...
Download InChI
Standard InChI Key WVYADZUPLLSGPU-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL154111

Molecule Features

CHEMBL154111 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ObesityD009765EFO:0001073obesity2ClinicalTrials
AnemiaD000740EFO:0004272anemia2ClinicalTrials
Diabetes MellitusD003920EFO:0000400diabetes mellitus1ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus2ClinicalTrials
Insulin ResistanceD007333EFO:0002614insulin resistance1ClinicalTrials
Metabolic SyndromeD024821EFO:0000195metabolic syndrome2ClinicalTrials
Polycystic Ovary SyndromeD011085EFO:0000660polycystic ovary syndrome2ClinicalTrials
Supranuclear Palsy, ProgressiveD013494Orphanet:683Progressive supranuclear palsy1ClinicalTrials
AtherosclerosisD050197EFO:0003914atherosclerosis2ClinicalTrials
PainD010146EFO:0003843pain4ATC
Alzheimer DiseaseD000544EFO:0000249Alzheimers disease1ClinicalTrials
FeverD005334HP:0001945fever4ATC

Clinical Data

ClinicalTrials.gov SALSALATE
The Cochrane Collaboration SALSALATE

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 CHEMBL154111. 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
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.981
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.924
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.906
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.838
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.811
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.804
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.795
CHEMBL5514 Huntingtin Homo sapiens 0.511
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 0.480
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.444
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.425
CHEMBL3729 Carbonic anhydrase IV Homo sapiens 0.424
CHEMBL3045 Protein kinase C beta Homo sapiens 0.417
CHEMBL2392 DNA polymerase beta Homo sapiens 0.353
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.340
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.322
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.259
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.257
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.248



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.999
CHEMBL3864 Protein-tyrosine phosphatase 2C Homo sapiens 0.993
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.972
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.968
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.953
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 0.935
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.923
CHEMBL3308 Caspase-6 Homo sapiens 0.913
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.900
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.823
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.811
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.772
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.757
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.752
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.703
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.697
CHEMBL2889 Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP Homo sapiens 0.682
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.657
CHEMBL3194 Transthyretin Homo sapiens 0.633
CHEMBL5514 Huntingtin Homo sapiens 0.603

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
258.2 258.0528 2.31 3 83.83 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.94 - 2.75 -.48 2 19 0.65

Structural Alerts

There are 3 structural alerts for CHEMBL154111. To view alerts please click here.

Compound Cross References

ATC N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BA - Salicylic acid and derivatives
N02BA06 - salsalate

ChemSpider ChemSpider:WVYADZUPLLSGPU-UHFFFAOYSA-N
PubChem SID: 144205101 SID: 170465545 SID: 26750031

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL154111



ACToR 552-94-3
BindingDB 85244
ChEBI 9014
DrugBank DB01399
DrugCentral 2420
eMolecules 711623
EPA CompTox Dashboard DTXSID1023572
FDA SRS V9MO595C9I
Human Metabolome Database HMDB0015471
IBM Patent System AE48F97DDFCC463EEB213AD2D6E946BB
LINCS LSM-45517
Mcule MCULE-7200376848
MolPort MolPort-003-666-101
Nikkaji J2.069I
PharmGKB PA164745462
PubChem 5161
PubChem: Drugs of the Future 26683807
PubChem: Thomson Pharma 14798887
Selleck sasapyrine
SureChEMBL SCHEMBL15562
ZINC ZINC000000002062

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