Detailed information for compound 301141

Basic information

Technical information
  • TDR Targets ID: 301141
  • Name: 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl) -1,2-thiazole
  • MW: 333.4 | Formula: C16H12FNO2S2
  • H donors: 0 H acceptors: 3 LogP: 3.61 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1cnsc1c1ccc(cc1)S(=O)(=O)C
  • InChi: 1S/C16H12FNO2S2/c1-22(19,20)14-8-4-12(5-9-14)16-15(10-18-21-16)11-2-6-13(17)7-3-11/h2-10H,1H3
  • InChiKey: RTLNMGAQEOBANE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)isothiazole
  • 4-(4-fluorophenyl)-5-(4-mesylphenyl)isothiazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Mycobacterium ulcerans lipase LipU 0.0182 0.0104 0.5
Loa Loa (eye worm) ammd protein 0.0182 0.0104 0.0104
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0182 0.0104 0.0104
Echinococcus multilocularis hormone sensitive lipase 1.0733 1 1
Trichomonas vaginalis Esterase, putative 0.0182 0.0104 0.5
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0182 0.0104 0.5
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0182 0.0104 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0182 0.0104 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.0182 0.0104 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0182 0.0104 0.5
Loa Loa (eye worm) hypothetical protein 1.0733 1 1
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0182 0.0104 0.5
Mycobacterium ulcerans hypothetical protein 0.0182 0.0104 0.5
Mycobacterium ulcerans lipase/esterase LipN 0.0182 0.0104 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.0733 1 1
Mycobacterium tuberculosis Probable lipase LipH 0.0182 0.0104 0.5
Loa Loa (eye worm) aryl-acylamidase 0.0182 0.0104 0.0104
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0104 0.5
Mycobacterium tuberculosis Probable esterase LipO 0.0182 0.0104 0.5
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0182 0.0104 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0182 0.0104 0.5
Mycobacterium ulcerans esterase/lipase 0.0182 0.0104 0.5
Mycobacterium ulcerans lipase LipH 0.0182 0.0104 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0182 0.0104 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0182 0.0104 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0182 0.0104 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0182 0.0104 0.5
Leishmania major hypothetical protein, conserved 0.0182 0.0104 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0182 0.0104 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0182 0.0104 0.5
Mycobacterium ulcerans esterase LipO 0.0182 0.0104 0.5
Mycobacterium ulcerans lipase LipI 0.0182 0.0104 0.5
Trichomonas vaginalis Esterase, putative 0.0182 0.0104 0.5
Mycobacterium tuberculosis Probable esterase LipM 0.0182 0.0104 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.0182 0.0104 0.5
Trichomonas vaginalis Esterase, putative 0.0182 0.0104 0.5
Brugia malayi aryl-acylamidase 0.0182 0.0104 1
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0182 0.0104 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.0733 1 1
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0182 0.0104 0.5
Mycobacterium leprae Possible lipase LipU 0.0182 0.0104 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0182 0.0104 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.0733 1 1
Mycobacterium ulcerans esterase LipW 0.0182 0.0104 0.5
Mycobacterium ulcerans lipase LipU 0.0182 0.0104 0.5
Mycobacterium ulcerans esterase LipC 0.0182 0.0104 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0182 0.0104 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.0182 0.0104 0.5
Leishmania major ecotin, putative 0.0182 0.0104 0.5
Onchocerca volvulus 0.0182 0.0104 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.1 uM Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells ChEMBL. No reference
IC50 (binding) = 5.1 uM Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells ChEMBL. No reference
IC50 (binding) = 9 uM Inhibition of COX2 in LPS-stimulated human blood ChEMBL. 19097798
IC50 (binding) = 50 uM Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptadecatrienoic acid by HPLC ChEMBL. 19097798
IC50 (binding) > 100 uM Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells ChEMBL. No reference
IC50 (binding) > 100 uM Inhibitory activity of the compound against human recombinant Prostaglandin G/H synthase 1 expressed in microsomes taken from baculovirus infected Sf9 cells ChEMBL. No reference
Ratio (binding) > 19 Relative binding to COX-1 and COX-2 enzymes ChEMBL. No reference
Ratio (binding) > 19 Relative binding to COX-1 and COX-2 enzymes ChEMBL. No reference

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

1 literature reference was collected for this gene.

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