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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1020
CHEMBL1020
Compound Name TOLMETIN
ChEMBL Synonyms TOLECTIN | TOLMETIN | MCN-2559 | MCN-2559-21-98 | Tolectin | TOLECTIN DS | TOLECTIN 600 | TOLMETIN SODIUM
Max Phase 4 (Approved)
Trade Names TOLECTIN | TOLECTIN 600 | TOLMETIN SODIUM | TOLECTIN DS
Molecular Formula C15H15NO3

Additional synonyms for CHEMBL1020 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C
Standard InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13 ...
Download InChI
Standard InChI Key UPSPUYADGBWSHF-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1020

Molecule Features

CHEMBL1020 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cyclooxygenase inhibitor Cyclooxygenase PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MyalgiaD063806HP:0003326Myalgia4ATC
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC
ArthralgiaD018771HP:0002829arthralgia4ATC

Clinical Data

ClinicalTrials.gov TOLMETIN
The Cochrane Collaboration TOLMETIN

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 CHEMBL1020. 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
CHEMBL3157 Bradykinin B2 receptor Homo sapiens 0.993
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.979
CHEMBL2622 Aldose reductase Rattus norvegicus 0.469
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.450
CHEMBL5697 Egl nine homolog 1 Homo sapiens 0.418
CHEMBL1861 4-hydroxyphenylpyruvate dioxygenase Homo sapiens 0.261



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3157 Bradykinin B2 receptor Homo sapiens 0.991
CHEMBL2622 Aldose reductase Rattus norvegicus 0.984

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
257.3 257.1052 2.19 4 59.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.22 - 2.68 -.39 2 19 0.85

Structural Alerts

There are 1 structural alerts for CHEMBL1020. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M02 - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02A - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02AA - Antiinflammatory preparations, non-steroids for topical use
M02AA21 - tolmetin

M - MUSCULO-SKELETAL SYSTEM
M01 - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M01A - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
M01AB - Acetic acid derivatives and related substances
M01AB03 - tolmetin

ChemSpider ChemSpider:UPSPUYADGBWSHF-UHFFFAOYSA-N
DailyMed tolmetin sodium
Wikipedia Tolmetin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1020



ACToR 26171-23-3
BindingDB 50295287
Brenda 20544
ChEBI 71941
ChemicalBook CB2875183
DrugBank DB00500
DrugCentral 2699
eMolecules 5753460
EPA CompTox Dashboard DTXSID2043951
FDA SRS D8K2JPN18B
Guide to Pharmacology 7311
Human Metabolome Database HMDB0014643
IBM Patent System 04DACDBA9572F73D0C8912C055681247
KEGG Ligand C07149
LINCS LSM-3852
Nikkaji J20.519B
PDBe TLT
PharmGKB PA451721
PubChem 5509
PubChem: Thomson Pharma 14774544
SureChEMBL SCHEMBL3150
ZINC ZINC000000002191

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