Detailed information for compound 110846

Basic information

Technical information
  • TDR Targets ID: 110846
  • Name: methyl 2-[3-(2,5-dioxo-3-phenylimidazolidin-1 -yl)sulfonylphenyl]acetate
  • MW: 388.394 | Formula: C18H16N2O6S
  • H donors: 0 H acceptors: 5 LogP: 1.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)Cc1cccc(c1)S(=O)(=O)N1C(=O)CN(C1=O)c1ccccc1
  • InChi: 1S/C18H16N2O6S/c1-26-17(22)11-13-6-5-9-15(10-13)27(24,25)20-16(21)12-19(18(20)23)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
  • InChiKey: LOQFKRHVSLFGHY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[3-(2,5-dioxo-3-phenyl-imidazolidin-1-yl)sulfonylphenyl]acetate
  • 2-[3-[(2,5-dioxo-3-phenyl-1-imidazolidinyl)sulfonyl]phenyl]acetic acid methyl ester
  • methyl 2-[3-(2,5-dioxo-3-phenyl-imidazolidin-1-yl)sulfonylphenyl]ethanoate
  • 2-[3-(2,5-diketo-3-phenyl-imidazolidin-1-yl)sulfonylphenyl]acetic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Alpha-chymotrypsin Starlite/ChEMBL References
Homo sapiens chymase 1, mast cell Starlite/ChEMBL References
Homo sapiens cathepsin G 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni cercarial elastase (S01 family) Alpha-chymotrypsin   245 aa 237 aa 24.5 %
Drosophila melanogaster CG11313 gene product from transcript CG11313-RC Alpha-chymotrypsin   245 aa 255 aa 29.0 %
Drosophila melanogaster CG30288 gene product from transcript CG30288-RC Alpha-chymotrypsin   245 aa 236 aa 30.1 %
Schistosoma japonicum Transmembrane protease, serine 9, putative Alpha-chymotrypsin   245 aa 231 aa 22.5 %
Schistosoma mansoni aminopeptidase PILS (M01 family) Alpha-chymotrypsin   245 aa 300 aa 23.3 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Alpha-chymotrypsin   245 aa 247 aa 31.6 %
Drosophila melanogaster CG32277 gene product from transcript CG32277-RA Alpha-chymotrypsin   245 aa 237 aa 27.0 %
Drosophila melanogaster Jonah 65Aii Alpha-chymotrypsin   245 aa 234 aa 31.2 %
Brugia malayi Trypsin family protein Alpha-chymotrypsin   245 aa 256 aa 21.5 %
Echinococcus multilocularis transmembrane protease serine 3 Alpha-chymotrypsin   245 aa 266 aa 32.7 %
Schistosoma mansoni cercarial elastase (S01 family) cathepsin G 255 aa 209 aa 25.8 %
Drosophila melanogaster CG13744 gene product from transcript CG13744-RA Alpha-chymotrypsin   245 aa 265 aa 34.0 %
Drosophila melanogaster CG4914 gene product from transcript CG4914-RA Alpha-chymotrypsin   245 aa 238 aa 34.9 %
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Alpha-chymotrypsin   245 aa 239 aa 33.5 %
Drosophila melanogaster CG3505 gene product from transcript CG3505-RA Alpha-chymotrypsin   245 aa 252 aa 28.2 %
Brugia malayi Trypsin family protein chymase 1, mast cell 247 aa 295 aa 24.1 %
Schistosoma mansoni cercarial elastase (S01 family) Alpha-chymotrypsin   245 aa 218 aa 22.9 %
Loa Loa (eye worm) hypothetical protein Alpha-chymotrypsin   245 aa 287 aa 21.6 %
Onchocerca volvulus Alpha-chymotrypsin   245 aa 250 aa 25.2 %
Drosophila melanogaster CG18180 gene product from transcript CG18180-RA Alpha-chymotrypsin   245 aa 232 aa 31.0 %
Drosophila melanogaster CG18420 gene product from transcript CG18420-RA Alpha-chymotrypsin   245 aa 233 aa 26.2 %
Drosophila melanogaster CG30323 gene product from transcript CG30323-RB Alpha-chymotrypsin   245 aa 218 aa 21.6 %
Drosophila melanogaster CG9733 gene product from transcript CG9733-RB Alpha-chymotrypsin   245 aa 261 aa 29.1 %
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family Alpha-chymotrypsin   245 aa 300 aa 27.3 %
Echinococcus multilocularis enteropeptidase Alpha-chymotrypsin   245 aa 279 aa 27.2 %
Drosophila melanogaster CG9673 gene product from transcript CG9673-RB Alpha-chymotrypsin   245 aa 243 aa 25.9 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Alpha-chymotrypsin   245 aa 239 aa 36.8 %
Drosophila melanogaster CG10405 gene product from transcript CG10405-RB Alpha-chymotrypsin   245 aa 237 aa 31.6 %
Drosophila melanogaster CG14990 gene product from transcript CG14990-RA Alpha-chymotrypsin   245 aa 245 aa 29.0 %
Schistosoma mansoni cercarial elastase (S01 family) Alpha-chymotrypsin   245 aa 213 aa 26.8 %
Echinococcus granulosus transmembrane protease serine 3 Alpha-chymotrypsin   245 aa 270 aa 31.9 %
Drosophila melanogaster CG5909 gene product from transcript CG5909-RA Alpha-chymotrypsin   245 aa 259 aa 29.3 %
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Alpha-chymotrypsin   245 aa 300 aa 25.7 %
Schistosoma japonicum ko:K01346 pancreatic elastase II [EC3.4.21.71], putative Alpha-chymotrypsin   245 aa 314 aa 24.5 %
Drosophila melanogaster CG33465 gene product from transcript CG33465-RC Alpha-chymotrypsin   245 aa 221 aa 19.0 %
Schistosoma mansoni cercarial elastase (S01 family) Alpha-chymotrypsin   245 aa 213 aa 26.8 %
Drosophila melanogaster Jonah 99Ci Alpha-chymotrypsin   245 aa 234 aa 29.5 %
Brugia malayi Trypsin family protein Alpha-chymotrypsin   245 aa 249 aa 25.7 %
Schistosoma japonicum Enteropeptidase, putative Alpha-chymotrypsin   245 aa 268 aa 23.9 %
Onchocerca volvulus Alpha-chymotrypsin   245 aa 237 aa 23.6 %
Drosophila melanogaster betaTrypsin Alpha-chymotrypsin   245 aa 239 aa 40.6 %
Schistosoma japonicum ko:K09637 transmembrane protease, serine 6, putative Alpha-chymotrypsin   245 aa 240 aa 30.4 %
Drosophila melanogaster CG34436 gene product from transcript CG34436-RA Alpha-chymotrypsin   245 aa 244 aa 24.6 %
Brugia malayi Trypsin family protein Alpha-chymotrypsin   245 aa 245 aa 24.5 %
Loa Loa (eye worm) hypothetical protein Alpha-chymotrypsin   245 aa 252 aa 21.8 %
Drosophila melanogaster CG31267 gene product from transcript CG31267-RA Alpha-chymotrypsin   245 aa 235 aa 31.5 %
Drosophila melanogaster CG4815 gene product from transcript CG4815-RA Alpha-chymotrypsin   245 aa 216 aa 24.1 %
Drosophila melanogaster CG30287 gene product from transcript CG30287-RA Alpha-chymotrypsin   245 aa 247 aa 32.0 %
Drosophila melanogaster Jonah 66Ci Alpha-chymotrypsin   245 aa 231 aa 31.6 %
Schistosoma japonicum Cercarial protease precursor (EC 3.4.21.-) (Cercarial elastase), putative Alpha-chymotrypsin   245 aa 220 aa 20.9 %
Drosophila melanogaster CG31220 gene product from transcript CG31220-RB Alpha-chymotrypsin   245 aa 268 aa 23.9 %
Onchocerca volvulus Alpha-chymotrypsin   245 aa 251 aa 22.3 %
Echinococcus multilocularis Mastin Alpha-chymotrypsin   245 aa 302 aa 26.2 %
Echinococcus granulosus glycoprotein Antigen 5 Alpha-chymotrypsin   245 aa 297 aa 22.2 %
Drosophila melanogaster Spatzle-Processing Enzyme Alpha-chymotrypsin   245 aa 275 aa 29.1 %
Drosophila melanogaster Jonah 65Aiii Alpha-chymotrypsin   245 aa 232 aa 32.8 %
Drosophila melanogaster CG33458 gene product from transcript CG33458-RA Alpha-chymotrypsin   245 aa 255 aa 27.1 %
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Alpha-chymotrypsin   245 aa 225 aa 32.4 %
Drosophila melanogaster Trypsin 29F Alpha-chymotrypsin   245 aa 238 aa 38.2 %
Onchocerca volvulus Alpha-chymotrypsin   245 aa 240 aa 27.5 %
Drosophila melanogaster CG3916 gene product from transcript CG3916-RA Alpha-chymotrypsin   245 aa 235 aa 35.3 %
Echinococcus granulosus Mastin Alpha-chymotrypsin   245 aa 302 aa 26.2 %
Drosophila melanogaster CG31326 gene product from transcript CG31326-RA Alpha-chymotrypsin   245 aa 270 aa 25.9 %
Echinococcus granulosus enteropeptidase Alpha-chymotrypsin   245 aa 279 aa 26.5 %
Drosophila melanogaster CG17239 gene product from transcript CG17239-RB Alpha-chymotrypsin   245 aa 225 aa 32.9 %
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) Alpha-chymotrypsin   245 aa 300 aa 27.7 %
Echinococcus multilocularis glycoprotein Antigen 5 Alpha-chymotrypsin   245 aa 296 aa 23.0 %
Drosophila melanogaster CG30083 gene product from transcript CG30083-RB Alpha-chymotrypsin   245 aa 246 aa 29.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis histone deacetylase, putative 0.0236 0.0509 1
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0045 0.0031 0.0602
Brugia malayi histone deacetylase 11 0.0101 0.0171 0.3371
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.4021 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.0509 1
Trichomonas vaginalis histone deacetylase, putative 0.0236 0.0509 1
Brugia malayi UDP galactose 4'-epimerase 0.0051 0.0045 0.0883
Trichomonas vaginalis histone deacetylase, putative 0.0236 0.0509 1
Trichomonas vaginalis histone deacetylase, putative 0.0236 0.0509 1
Trypanosoma cruzi histone deacetylase, putative 0.0212 0.045 0.8768
Toxoplasma gondii histone deacetylase HDAC1 0.0212 0.045 0.8768
Schistosoma mansoni histone deacetylase 4 5 0.0212 0.045 0.8842
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.3976 0.9887 1
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0051 0.0045 0.0299
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0083 0.0126 0.2001
Leishmania major histone deacetylase, putative 0.0212 0.045 0.8768
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0051 0.0045 0.0299
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0051 0.0045 0.0299
Trypanosoma cruzi histone deacetylase 1, putative 0.0236 0.0509 1
Echinococcus granulosus histone deacetylase 7 0.0212 0.045 0.8842
Brugia malayi Histone deacetylase family protein 0.0212 0.045 0.8842
Echinococcus granulosus histone deacetylase 6 0.0212 0.045 0.8842
Plasmodium vivax histone deacetylase, putative 0.0101 0.0171 0.2946
Echinococcus multilocularis histone deacetylase 7 0.0212 0.045 0.8842
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0051 0.0045 0.0883
Schistosoma mansoni histone deacetylase 0.0236 0.0509 1
Onchocerca volvulus 0.0038 0.0012 0.0723
Plasmodium falciparum histone deacetylase, putative 0.0212 0.045 0.8768
Trypanosoma brucei histone deacetylase 4 0.0212 0.045 0.8768
Brugia malayi histone deacetylase 1 (HD1) 0.0236 0.0509 1
Echinococcus multilocularis histone deacetylase 8 0.0101 0.0171 0.3371
Schistosoma mansoni histone deacetylase 0.0236 0.0509 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0236 0.0509 1
Toxoplasma gondii histone deacetylase HDAC3 0.0236 0.0509 1
Brugia malayi Histone deacetylase 1 0.0236 0.0509 1
Echinococcus multilocularis histone deacetylase 1 0.0236 0.0509 1
Loa Loa (eye worm) histone deacetylase 11 0.0101 0.0171 0.3371
Trypanosoma cruzi histone deacetylase, putative 0.0212 0.045 0.8768
Trichomonas vaginalis histone deacetylase, putative 0.0236 0.0509 1
Trypanosoma cruzi histone deacetylase, putative 0.0101 0.0171 0.2946
Schistosoma mansoni histone deacetylase 4 5 0.0212 0.045 0.8842
Trypanosoma cruzi histone deacetylase, putative 0.0101 0.0171 0.2946
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0045 0.0031 0.0602
Schistosoma mansoni histone deacetylase hda2 0.0219 0.0465 0.9142
Trypanosoma brucei histone deacetylase, putative 0.0212 0.045 0.8768
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0045 0.0031 0.0602
Trypanosoma brucei histone deacetylase 1 0.0236 0.0509 1
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0045 0.0031 0.0602
Plasmodium falciparum histone deacetylase 1 0.0236 0.0509 1
Toxoplasma gondii histone deacetylase HDAC5 0.0101 0.0171 0.2946
Toxoplasma gondii histone deacetylase HDAC4 0.0101 0.0171 0.2946
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0038 0.0012 0.0244
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0051 0.0045 0.0299
Echinococcus multilocularis histone deacetylase 0.0212 0.045 0.8842
Leishmania major histone deacetylase, putative 0.0236 0.0509 1
Echinococcus granulosus histone deacetylase 8 0.0101 0.0171 0.3371
Toxoplasma gondii hypothetical protein 0.0083 0.0126 0.2001
Loa Loa (eye worm) histone deacetylase 3 0.0236 0.0509 1
Echinococcus granulosus disco interacting protein 2 0.0038 0.0012 0.0244
Loa Loa (eye worm) hypothetical protein 0.0117 0.0211 0.4144
Plasmodium vivax histone deacetylase, putative 0.0212 0.045 0.8768
Leishmania major histone deacetylase, putative 0.0212 0.045 0.8768
Toxoplasma gondii histone deacetylase HDAC2 0.0236 0.0509 1
Plasmodium falciparum histone deacetylase 2 0.0212 0.045 0.8768
Echinococcus granulosus histone deacetylase 6 0.0219 0.0465 0.9142
Giardia lamblia UDP-glucose 4-epimerase 0.0049 0.004 0.0205
Schistosoma mansoni histone deacetylase 1 2 3 0.0101 0.0171 0.3371
Echinococcus granulosus histone deacetylase 6 0.0212 0.045 0.8842
Echinococcus multilocularis histone deacetylase 6 0.0219 0.0465 0.9142
Schistosoma mansoni UDP-glucose 4-epimerase 0.0051 0.0045 0.0883
Loa Loa (eye worm) hypothetical protein 0.0038 0.0012 0.0244
Echinococcus multilocularis UDP glucose 4 epimerase 0.0051 0.0045 0.0883
Trypanosoma brucei histone deacetylase 3 0.0212 0.045 0.8768
Brugia malayi Histone deacetylase family protein 0.0212 0.045 0.8842
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0236 0.0509 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0101 0.0171 1
Echinococcus multilocularis disco interacting protein 2 0.0038 0.0012 0.0244
Leishmania major histone deacetylase, putative 0.0236 0.0509 1
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0051 0.0045 0.0299
Trypanosoma brucei histone deacetylase 2 0.0101 0.0171 0.2946
Plasmodium vivax histone deacetylase 2, putative 0.0212 0.045 0.8768
Schistosoma mansoni histone deacetylase hda2 0.0101 0.0171 0.3371
Trypanosoma cruzi histone deacetylase 1, putative 0.0236 0.0509 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.0171 0.3371
Echinococcus granulosus histone deacetylase 3 0.0236 0.0509 1
Plasmodium vivax histone deacetylase 1, putative 0.0236 0.0509 1
Echinococcus granulosus histone deacetylase 0.0212 0.045 0.8842
Echinococcus multilocularis histone deacetylase 3 0.0236 0.0509 1
Echinococcus multilocularis histone deacetylase 6 0.0212 0.045 0.8842
Echinococcus granulosus histone deacetylase 1 0.0236 0.0509 1
Giardia lamblia Histone deacetylase 0.0236 0.0509 1
Leishmania major udp-glc 4-epimerase, putative 0.0049 0.004 0.0205
Loa Loa (eye worm) histone deacetylase 0.0212 0.045 0.8842
Loa Loa (eye worm) hypothetical protein 0.0111 0.0196 0.3845
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0045 0.0031 0.0602
Echinococcus multilocularis histone deacetylase 6 0.0212 0.045 0.8842
Brugia malayi Disco-interacting protein 2 homolog 0.0038 0.0012 0.0244
Entamoeba histolytica histone deacetylase, putative 0.0236 0.0509 1
Echinococcus granulosus UDP glucose 4 epimerase 0.0051 0.0045 0.0883
Brugia malayi histone deacetylase 3 (HD3) 0.0236 0.0509 1
Loa Loa (eye worm) histone deacetylase 7A 0.0212 0.045 0.8842
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0236 0.0509 1
Loa Loa (eye worm) histone deacetylase 1 0.0236 0.0509 1
Toxoplasma gondii UDP-glucose 4-epimerase 0.0051 0.0045 0.0299
Trypanosoma brucei UDP-galactose 4-epimerase 0.0049 0.004 0.0205
Trypanosoma cruzi histone deacetylase, putative 0.0212 0.045 0.8768
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0051 0.0045 0.0299
Trichomonas vaginalis histone deacetylase, putative 0.0236 0.0509 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM Inhibitory activity against human heart chymase in vitro. ChEMBL. 9216834
IC50 (binding) = 0.5 uM Inhibitory activity against human heart chymase in vitro. ChEMBL. 9216834
IC50 (binding) = 4 uM Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro ChEMBL. 9216834
IC50 (binding) = 4 uM Inhibitory activity against bovine pancreas alpha-chymotrypsin in vitro ChEMBL. 9216834
IC50 (binding) = 5.4 uM Inhibitory activity against human neutrophil cathepsin G. ChEMBL. 9216834
IC50 (binding) = 5.4 uM Inhibitory activity against human neutrophil cathepsin G. ChEMBL. 9216834

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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