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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL295829
CHEMBL295829
Compound Name OXAMETACIN
ChEMBL Synonyms OXAMETACIN | Oxamethacin
Max Phase 0
Trade Names
Molecular Formula C19H17ClN2O4

Additional synonyms for CHEMBL295829 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2c(c1)c(CC(=O)NO)c(C)n2C(=O)c3ccc(Cl)cc3
Standard InChI InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7 ...
Download InChI
Standard InChI Key AJRNYCDWNITGHF-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL295829

Molecule Features

CHEMBL295829 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
Rheumatic DiseasesD012216EFO:0005755rheumatic disease0ATC

Clinical Data

ClinicalTrials.gov OXAMETACIN
The Cochrane Collaboration OXAMETACIN

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 CHEMBL295829. 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
CHEMBL230 Cyclooxygenase-2 Homo sapiens 1.000
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 1.000
CHEMBL3933 Prostanoid DP receptor Mus musculus 1.000
CHEMBL2949 Cyclooxygenase-1 Ovis aries 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 1.000
CHEMBL221 Cyclooxygenase-1 Homo sapiens 1.000
CHEMBL2977 Cyclooxygenase-2 Rattus norvegicus 1.000
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.998
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.996
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.908
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.891
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.804
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.749
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.502
CHEMBL2392 DNA polymerase beta Homo sapiens 0.341
CHEMBL1995 Prostanoid IP receptor Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL230 Cyclooxygenase-2 Homo sapiens 1.000
CHEMBL5847 Aldo-keto reductase family 1 member C2 Homo sapiens 1.000
CHEMBL3933 Prostanoid DP receptor Mus musculus 1.000
CHEMBL4681 Aldo-keto-reductase family 1 member C3 Homo sapiens 1.000
CHEMBL2949 Cyclooxygenase-1 Ovis aries 1.000
CHEMBL3474 Phospholipase A2 group IIA Homo sapiens 1.000
CHEMBL221 Cyclooxygenase-1 Homo sapiens 1.000
CHEMBL2977 Cyclooxygenase-2 Rattus norvegicus 1.000
CHEMBL3081 Aldose reductase Bos taurus 0.987
CHEMBL5905 Aldo-keto reductase family 1 member C1 Homo sapiens 0.954
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.924
CHEMBL2488 Prostanoid EP2 receptor Mus musculus 0.886
CHEMBL235 Peroxisome proliferator-activated receptor gamma Homo sapiens 0.735
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.591
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.559
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.538
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.513
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.485
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.465
CHEMBL3192 Histone deacetylase 8 Homo sapiens 0.457

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
372.8 372.0877 3.35 4 80.56 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9 - 3.99 3.98 3 26 0.54

Structural Alerts

There are 5 structural alerts for CHEMBL295829. 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
M01AB13 - oxametacin

ChemSpider ChemSpider:AJRNYCDWNITGHF-UHFFFAOYSA-N
Wikipedia Oxametacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL295829



ACToR 27035-30-9
BindingDB 50012893
DrugCentral 2008
eMolecules 35864594
EPA CompTox Dashboard DTXSID70181517
FDA SRS 8G02RSW5CM
IBM Patent System 7F27191CC2CF5E8D6FD9B081330A6341
Nikkaji J10.420E
PubChem 33675
PubChem: Thomson Pharma 15299318
SureChEMBL SCHEMBL24552
ZINC ZINC000000608008

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