Detailed information for compound 62828

Basic information

Technical information
  • TDR Targets ID: 62828
  • Name: 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfon ylphenyl)pyrrole-3-carbaldehyde
  • MW: 357.399 | Formula: C19H16FNO3S
  • H donors: 0 H acceptors: 3 LogP: 3.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)F)c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C19H16FNO3S/c1-13-15(12-22)11-19(21(13)17-7-5-16(20)6-8-17)14-3-9-18(10-4-14)25(2,23)24/h3-12H,1-2H3
  • InChiKey: ZGCJSQLGNBMGHW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-pyrrolecarboxaldehyde
  • 1-(4-fluorophenyl)-5-(4-mesylphenyl)-2-methyl-pyrrole-3-carbaldehyde

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus prostaglandin-endoperoxide synthase 1 Starlite/ChEMBL References
Mus musculus prostaglandin-endoperoxide synthase 2 Starlite/ChEMBL References
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis ectonucleoside triphosphate diphosphohydrolase 0.0363 1 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Giardia lamblia High cysteine protein 0.0021 0 0.5
Toxoplasma gondii GDA1/CD39 (nucleoside phosphatase) family protein 0.0034 0.0398 0.6097
Onchocerca volvulus Peroxidase homolog 0.0111 0.2643 1
Echinococcus multilocularis ectonucleoside triphosphate diphosphohydrolase 0.0363 1 1
Onchocerca volvulus 0.0111 0.2643 1
Schistosoma mansoni guanosine-diphosphatase 0.0034 0.0398 0.0398
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Loa Loa (eye worm) animal heme peroxidase 0.0111 0.2643 1
Echinococcus granulosus adenylate kinase 2 mitochondrial 0.0043 0.0652 0.0652
Trypanosoma brucei nucleoside phosphatase, putative 0.0034 0.0398 0.2547
Schistosoma mansoni adenosine diphosphatase 0.0034 0.0398 0.0398
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Trypanosoma brucei adenylate kinase, putative 0.0043 0.0652 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Brugia malayi Nucleoside-diphosphatase mig-23 0.0034 0.0398 0.1504
Brugia malayi Animal haem peroxidase family protein 0.0111 0.2643 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0398 0.1504
Trypanosoma cruzi nucleoside phosphatase, putative 0.0034 0.0398 0.2547
Leishmania major ATP diphosphohydrolase 0.0034 0.0398 0.2547
Brugia malayi Blistered cuticle protein 3 0.0111 0.2643 1
Schistosoma mansoni adenylate kinase 0.0043 0.0652 0.0652
Brugia malayi Animal haem peroxidase family protein 0.0111 0.2643 1
Onchocerca volvulus Peroxidasin homolog 0.0111 0.2643 1
Toxoplasma gondii Nucleoside-diphosphatase 0.0034 0.0398 0.6097
Plasmodium vivax adenylate kinase 2, putative 0.0043 0.0652 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Loa Loa (eye worm) animal heme peroxidase 0.0111 0.2643 1
Trypanosoma cruzi adenylate kinase, putative 0.0043 0.0652 1
Onchocerca volvulus Chorion peroxidase homolog 0.0111 0.2643 1
Brugia malayi Animal haem peroxidase family protein 0.0111 0.2643 1
Onchocerca volvulus 0.0111 0.2643 1
Brugia malayi hypothetical protein 0.0111 0.2643 1
Leishmania major nucleoside phosphatase, putative,guanosine diphosphatase, putative 0.0034 0.0398 0.2547
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Brugia malayi Peroxidasin 0.0111 0.2643 1
Trypanosoma cruzi nucleoside phosphatase, putative 0.0034 0.0398 0.2547
Toxoplasma gondii GDA1/CD39 (nucleoside phosphatase) family protein 0.0034 0.0398 0.6097
Echinococcus multilocularis peroxidasin 0.0111 0.2643 0.2643
Echinococcus multilocularis ectonucleoside triphosphate diphosphohydrolase 0.0363 1 1
Echinococcus granulosus 3'partial|ectonucleoside triphosphate diphosphohydrolase 0.0034 0.0398 0.0398
Loa Loa (eye worm) blistered cuticle protein 3 0.0111 0.2643 1
Schistosoma mansoni adenylate kinase 0.0113 0.2702 0.2702
Schistosoma mansoni ATP-diphosphohydrolase 1 0.0363 1 1
Leishmania major adenylate kinase, putative 0.0043 0.0652 1
Echinococcus multilocularis adenylate kinase 2, mitochondrial 0.0043 0.0652 0.0652
Onchocerca volvulus Peroxidase homolog 0.0111 0.2643 1
Toxoplasma gondii adenylate kinase, putative 0.0043 0.0652 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Schistosoma mansoni peroxidasin 0.0111 0.2643 0.2643
Echinococcus granulosus ectonucleoside triphosphate diphosphohydrolase 0.0034 0.0398 0.0398
Plasmodium falciparum apyrase, putative 0.0363 1 1
Toxoplasma gondii NTPase II 0.0034 0.0398 0.6097
Trichomonas vaginalis NADH dehydrogenase 51 kDa subunit, putative 0.0043 0.0652 1
Toxoplasma gondii GDA1/CD39 (nucleoside phosphatase) family protein 0.0034 0.0398 0.6097
Echinococcus multilocularis ectonucleoside triphosphate diphosphohydrolase 0.0034 0.0398 0.0398
Trypanosoma cruzi adenylate kinase, putative 0.0043 0.0652 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Schistosoma mansoni adenylate kinase 0.0043 0.0652 0.0652
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Brugia malayi Animal haem peroxidase family protein 0.0111 0.2643 1
Loa Loa (eye worm) animal heme peroxidase 0.0111 0.2643 1
Onchocerca volvulus 0.0111 0.2643 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Schistosoma mansoni peroxidasin 0.0111 0.2643 0.2643
Onchocerca volvulus Peroxidasin homolog 0.0111 0.2643 1
Echinococcus granulosus peroxidasin 0.0111 0.2643 0.2643
Trypanosoma brucei nucleoside diphosphatase, putative 0.0034 0.0398 0.2547
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Plasmodium falciparum adenylate kinase 0.0043 0.0652 0.0265
Trichomonas vaginalis NADH dehydrogenase 51 kDa subunit, putative 0.0043 0.0652 1
Treponema pallidum adenylate kinase (adk) 0.0043 0.0652 0.5
Schistosoma mansoni guanosine-diphosphatase 0.0034 0.0398 0.0398
Loa Loa (eye worm) hypothetical protein 0.0111 0.2643 1
Onchocerca volvulus Dual oxidase homolog 0.0111 0.2643 1
Loa Loa (eye worm) animal heme peroxidase 0.0111 0.2643 1
Brugia malayi Animal haem peroxidase family protein 0.0111 0.2643 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.49 Inhibition of human Prostaglandin G/H synthase 2 ChEMBL. 11563921
IC50 (binding) = 0.034 uM Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay ChEMBL. 23680444
IC50 (binding) = 3.23 uM In vitro inhibitory activity against human prostaglandin G/H synthase 2 ChEMBL. 9171872
IC50 (binding) = 3.23 uM In vitro inhibitory activity against human prostaglandin G/H synthase 2 ChEMBL. 9171872
IC50 (binding) = 3.23 uM Inhibition of human COX2 ChEMBL. 23680444
IC50 (binding) > 10 uM Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay ChEMBL. 23680444
IC50 (binding) > 100 uM In vitro inhibitory activity against human prostaglandin G/H synthase 1 ChEMBL. 9171872
IC50 (binding) > 100 uM In vitro inhibitory activity against human prostaglandin G/H synthase 1 ChEMBL. 9171872
Inhibition (functional) = 31 % Analgesic activity in Swiss albino mouse inflammatory pain model assessed as inhibition of acetic acid-induced writhing at 40 mg/kg, po administered 30 mins prior to acetic acid challenge relative to vehicle-treated control ChEMBL. 23680444
Log IC50 (binding) = 5.49 Inhibition of human Prostaglandin G/H synthase 2 ChEMBL. 11563921

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

3 literature references were collected for this gene.

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