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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL15770
CHEMBL15770
Compound Name SULINDAC
ChEMBL Synonyms CLINORIL | SULINDAC
Max Phase 4 (Approved)
Trade Names CLINORIL | SULINDAC
Molecular Formula C20H17FO3S

Additional synonyms for CHEMBL15770 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[S+]([O-])c1ccc(\C=C/2\C(=C(CC(=O)O)c3cc(F)ccc23)C)cc1
Standard InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8 ...
Download InChI
Standard InChI Key MLKXDPUZXIRXEP-MFOYZWKCSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • DrugMatrix
  • Open TG-GATEs
  • 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


CHEMBL15770

Molecule Features

CHEMBL15770 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:Y 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NeoplasmsD009369EFO:0000616neoplasm2ClinicalTrials
Rheumatic DiseasesD012216EFO:0005755rheumatic disease4ATC
Leukemia, Myeloid, AcuteD015470EFO:0000222acute myeloid leukemia2ClinicalTrials
Colorectal NeoplasmsD015179EFO:1001951colorectal carcinoma3ClinicalTrials
MelanomaD008545EFO:0000389cutaneous melanoma2ClinicalTrials
Carcinoma, Squamous CellD002294EFO:0000181head and neck squamous cell carcinoma2ClinicalTrials
Adenomatous Polyposis ColiD011125Orphanet:733Familial adenomatous polyposis3ClinicalTrials
Breast NeoplasmsD001943EFO:0000305breast carcinoma2ClinicalTrials
Colorectal NeoplasmsD015179EFO:0004142colorectal neoplasm3ClinicalTrials

Clinical Data

ClinicalTrials.gov SULINDAC
The Cochrane Collaboration SULINDAC

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 CHEMBL15770. 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
CHEMBL2622 Aldose reductase Rattus norvegicus 1.000
CHEMBL2949 Cyclooxygenase-1 Ovis aries 1.000
CHEMBL1900 Aldose reductase Homo sapiens 1.000
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.978
CHEMBL3081 Aldose reductase Bos taurus 0.975
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.974
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.943
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.859
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.466
CHEMBL1795168 CDGSH iron-sulfur domain-containing protein 1 Homo sapiens 0.426



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2622 Aldose reductase Rattus norvegicus 1.000
CHEMBL1900 Aldose reductase Homo sapiens 1.000
CHEMBL2949 Cyclooxygenase-1 Ovis aries 1.000
CHEMBL230 Cyclooxygenase-2 Homo sapiens 1.000
CHEMBL3194 Transthyretin Homo sapiens 0.999
CHEMBL3516 Vascular endothelial growth factor receptor 1 Mus musculus 0.991
CHEMBL4321 Cyclooxygenase-2 Mus musculus 0.986
CHEMBL3081 Aldose reductase Bos taurus 0.874
CHEMBL2061 Retinoid X receptor alpha Homo sapiens 0.579
CHEMBL1795168 CDGSH iron-sulfur domain-containing protein 1 Homo sapiens 0.539
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.476
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.407
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.398

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
356.4 356.0882 4.37 4 54.37 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.26 - 2.55 -.49 2 25 0.89

Structural Alerts

There are 7 structural alerts for CHEMBL15770. To view alerts please click here.

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M01 - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M01A - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
M01AB - Acetic acid derivatives and related substances
M01AB02 - sulindac

ChemSpider ChemSpider:MLKXDPUZXIRXEP-MFOYZWKCSA-N
DailyMed sulindac
PubChem SID: 11111823 SID: 11111824 SID: 11114189 SID: 124881496 SID: 144203821 SID: 144211735 SID: 170464648 SID: 26732639 SID: 50106970 SID: 85231236 SID: 90341400
Wikipedia Sulindac

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL15770



ACToR 32004-68-5 9000-14-0 38194-50-2
Atlas sulindac
BindingDB 50012899
Brenda 2172 104047
ChEBI 9352
ChemicalBook CB3740374
DrugBank DB00605
DrugCentral 2534
eMolecules 594347
EPA CompTox Dashboard DTXSID4023624
Guide to Pharmacology 5425
Human Metabolome Database HMDB0014743
KEGG Ligand C01531
LINCS LSM-43065
MolPort MolPort-003-666-287
NIH Clinical Collection SAM002554933
Nikkaji J3.501G
PubChem 1548887
PubChem: Thomson Pharma 14828051
Selleck Sulindac(Clinoril)
SureChEMBL SCHEMBL4202

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