CELECOXIB

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01XX33 M01AH01
UNII JCX84Q7J1L
EPA CompTox DTXSID0022777

Structure

InChI Key RZEKVGVHFLEQIL-UHFFFAOYSA-N
Smiles Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChI
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14F3N3O2S
Molecular Weight 381.38
AlogP 3.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 77.98
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 26.0

Metabolites Network

visNetwork

Pharmacology

Mechanism of Action Action Reference
Cyclooxygenase-2 inhibitor INHIBITOR DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Isomerase
- 425-540 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 810 - - -
Enzyme Lyase
- 16-290 - 16-981 -
Enzyme Oxidoreductase
- 0.51-950 - 0.47 0-100
Enzyme
- 0.51-950 - 16-981 0-100
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- 643 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - - 95-96
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - -69-142.84
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 7.7
Transporter Electrochemical transporter
- - - - -69-142.84
Transporter Primary active transporter Oxidoreduction-driven transporters
- 60-540 - - 26.68-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Anopheles gambiae
- - - 173 -
Astrosclera willeyana
- - - 732 -
Bos taurus
- 60 - 290-290 65
Brucella suis
- - - 18-128 -
Candida glabrata
- - - 116 -
Canis lupus familiaris
- 112 - - -
Chionodraco hamatus
- - - 866 -
Cochliobolus lunatus
- - - - 17
Colwellia psychrerythraea
- - - 402 -
Cricetulus griseus
- - - - 108.3-142.84
Enterobacter sp.
- - - 788 -
Helicobacter pylori
- - - 21 -
Homo sapiens
1.15 2.2-950 - 0.47-880 -69-100
Legionella pneumophila subsp. pneumophila str. Philadelphia 1
- - - 421-990 -
Leishmania chagasi
- - - 705 -
Leishmania donovani chagasi
- - - 140-705 -
Methanosarcina thermophila
- - - 140-140 -
Mus musculus
- 0.51-400 - 45-45 0-100
Mycobacterium tuberculosis
- - - 713-713 -
Nostoc commune
- - - 87.6-87.6 -
Oryctolagus cuniculus
- - - - 22
Ovis aries
- 40-660 - - 0-100
Plasmodium falciparum
- - - 217 -
Porphyromonas gingivalis
- - - 169-169 -
Pseudoalteromonas haloplanktis
- - - 761-761 -
Rattus norvegicus
- 71-140 - - 6.06-100
Saccharomyces cerevisiae
- - - 108 -
Spodoptera frugiperda
- - - - 40
Staphylococcus aureus
- - - - 64.5
Stylophora pistillata
- - - 34.2-690 -
Sulfurihydrogenibium yellowstonense
- - - 6.9-6.9 -
Thalassiosira weissflogii
- - - 265 -
Thiomicrospira crunogena XCL-2
- - - 981 -
Trypanosoma cruzi
- - - 91.1 -
Vibrio cholerae
- - - 834-834 -

Target Conservation

Protein: Cyclooxygenase-2
Description: Prostaglandin G/H synthase 2
Organism : Homo sapiens
P35354 ENSG00000073756

Environmental Exposure

Environmental Exposure Map
Countries
Czech Republic
Germany
Hungary
Romania
Serbia
Slovenia

Cross References

Resources Reference
ChEBI 41423
ChEMBL CHEMBL118
DrugBank DB00482
DrugCentral 568
FDA SRS JCX84Q7J1L
Human Metabolome Database HMDB0005014
Guide to Pharmacology 2892
KEGG C07589
PDB CEL
PharmGKB PA448871
PubChem 2662
SureChEMBL SCHEMBL3708
ZINC ZINC000002570895
CONTENTS