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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL589092
CHEMBL589092
Compound Name FENTIAZAC
ChEMBL Synonyms WY-21,894 | FENTIAZAC
Max Phase 0
Trade Names
Molecular Formula C17H12ClNO2S

Additional synonyms for CHEMBL589092 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)Cc1sc(nc1c2ccc(Cl)cc2)c3ccccc3
Standard InChI InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21 ...
Download InChI
Standard InChI Key JIEKMACRVQTPRC-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL589092

Molecule Features

CHEMBL589092 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MyalgiaD063806HP:0003326Myalgia0ATC
ArthralgiaD018771HP:0002829arthralgia0ATC
Rheumatic DiseasesD012216EFO:0005755rheumatic disease0ATC

Clinical Data

ClinicalTrials.gov FENTIAZAC
The Cochrane Collaboration FENTIAZAC

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 CHEMBL589092. 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
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 1.000
CHEMBL2285 ADAMTS5 Homo sapiens 0.996
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.908
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.821
CHEMBL221 Cyclooxygenase-1 Homo sapiens 0.768
CHEMBL4625 Apoptosis regulator Bcl-X Homo sapiens 0.715
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.225
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.202



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 1.000
CHEMBL3979 Peroxisome proliferator-activated receptor delta Homo sapiens 1.000
CHEMBL2285 ADAMTS5 Homo sapiens 1.000
CHEMBL239 Peroxisome proliferator-activated receptor alpha Homo sapiens 0.898
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.603
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.539
CHEMBL4625 Apoptosis regulator Bcl-X Homo sapiens 0.487
CHEMBL1900 Aldose reductase Homo sapiens 0.413
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.353
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.284
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.244

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
329.8 329.0277 4.76 4 50.19 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.89 1.23 5.04 1.75 3 22 0.75

Structural Alerts

There are no structural alerts for CHEMBL589092

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
M02AA14 - fentiazac

M - MUSCULO-SKELETAL SYSTEM
M01 - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M01A - ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
M01AB - Acetic acid derivatives and related substances
M01AB10 - fentiazac

ChemSpider ChemSpider:JIEKMACRVQTPRC-UHFFFAOYSA-N
PubChem SID: 124894583 SID: 144205341 SID: 144206769 SID: 144206770 SID: 170466003 SID: 99360853

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL589092



ACToR 18046-21-4
BindingDB 50309254
Brenda 44127
ChEBI 94523
DrugBank DB13217
DrugCentral 1165
eMolecules 36092181
EPA CompTox Dashboard DTXSID8023050
FDA SRS 0YHF6E6NLS
IBM Patent System 9EAC2C0213309BC39BC66439D960F53D
LINCS LSM-5342
Nikkaji J3.145C
NMRShiftDB 20207324
PubChem 28871
PubChem: Thomson Pharma 14777443
SureChEMBL SCHEMBL24355
ZINC ZINC000000001444

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