Detailed information for compound 1320788

Basic information

Technical information
  • TDR Targets ID: 1320788
  • Name: 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxoqu inazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]a cetamide
  • MW: 551.578 | Formula: C26H28F3N3O5S
  • H donors: 1 H acceptors: 5 LogP: 4.14 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cn1c(=O)n(CCCS(=O)(=O)C2CCCCC2)c(=O)c2c1cccc2)Nc1ccccc1C(F)(F)F
  • InChi: 1S/C26H28F3N3O5S/c27-26(28,29)20-12-5-6-13-21(20)30-23(33)17-32-22-14-7-4-11-19(22)24(34)31(25(32)35)15-8-16-38(36,37)18-9-2-1-3-10-18/h4-7,11-14,18H,1-3,8-10,15-17H2,(H,30,33)
  • InChiKey: PYMQKGKTTPWDTE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxo-quinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
  • 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxo-1-quinazolinyl]-N-[2-(trifluoromethyl)phenyl]acetamide
  • 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-diketo-quinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
  • 2-[3-(3-cyclohexylsulfonylpropyl)-2,4-dioxo-quinazolin-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanamide
  • C260-3123
  • NCGC00106557-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No 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
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0804 0.1212
Schistosoma mansoni alpha glucosidase 0.0039 0.0832 0.1255
Brugia malayi intermediate filament protein 0.0027 0.0289 0.0417
Schistosoma mansoni hypothetical protein 0.0049 0.1292 0.1949
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0804 0.1795
Mycobacterium leprae Probable lipase LipE 0.0038 0.0804 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.1292 0.1869
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.4479 0.6754
Echinococcus multilocularis musashi 0.0027 0.0289 0.0417
Onchocerca volvulus 0.0038 0.0804 0.1355
Brugia malayi hypothetical protein 0.0046 0.1152 0.1666
Loa Loa (eye worm) doublecortin family protein 0.0021 0.0044 0.0063
Onchocerca volvulus 0.0027 0.0289 0.0436
Brugia malayi MH2 domain containing protein 0.0128 0.4826 0.6979
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0832 1
Plasmodium falciparum LCCL domain-containing protein 0.0021 0.0044 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.0804 0.0804
Schistosoma mansoni alpha-glucosidase 0.015 0.5827 0.8786
Loa Loa (eye worm) hypothetical protein 0.008 0.2682 0.3878
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0832 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1292 0.1869
Echinococcus multilocularis lamin dm0 0.0027 0.0289 0.0417
Onchocerca volvulus 0.008 0.2682 0.4701
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0804 0.1163
Echinococcus multilocularis RUN 0.0021 0.0044 0.0063
Schistosoma mansoni hypothetical protein 0.0106 0.3839 0.5789
Schistosoma mansoni rab6-interacting 0.0021 0.0044 0.0066
Echinococcus multilocularis GPCR, family 2 0.0049 0.1292 0.1869
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.008 0.2682 0.3878
Trypanosoma brucei glucosidase, putative 0.0039 0.0832 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0804 0.966
Loa Loa (eye worm) hypothetical protein 0.0046 0.1152 0.1666
Onchocerca volvulus Huntingtin homolog 0.0121 0.4545 0.8021
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0804 0.5
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.0804 0.0804
Echinococcus granulosus lamin 0.0027 0.0289 0.0417
Onchocerca volvulus 0.008 0.2682 0.4701
Echinococcus multilocularis geminin 0.0168 0.6631 0.959
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0832 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0832 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0044 0.0063
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.5658 0.8182
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.0804 0.0804
Loa Loa (eye worm) hypothetical protein 0.0034 0.0627 0.0907
Onchocerca volvulus 0.0046 0.1152 0.1976
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0046 0.1152 0.1666
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0832 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0804 0.1163
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.012 0.4479 1
Plasmodium vivax multidomain scavenger receptor, putative 0.0021 0.0044 0.0543
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.1292 0.1869
Brugia malayi Latrophilin receptor protein 2 0.0049 0.1292 0.1869
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.5658 0.8532
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0627 0.7534
Mycobacterium tuberculosis Conserved protein 0.0038 0.0804 0.0804
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.1152 0.1666
Onchocerca volvulus 0.008 0.2682 0.4701
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0804 0.1212
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0832 0.1204
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.012 0.4479 0.6477
Brugia malayi beta-lactamase family protein 0.0038 0.0804 0.1163
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0804 0.966
Loa Loa (eye worm) hypothetical protein 0.0038 0.0804 0.1163
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.0804 0.0804
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0832 1
Leishmania major hypothetical protein, conserved 0.0038 0.0804 0.1795
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0154 0.6034 0.8725
Schistosoma mansoni loxhd1 0.0021 0.0044 0.0066
Schistosoma mansoni lamin 0.0027 0.0289 0.0435
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0832 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0832 0.1204
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.4479 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0627 0.0907
Echinococcus granulosus lamin dm0 0.0027 0.0289 0.0417
Loa Loa (eye worm) hypothetical protein 0.0154 0.6034 0.8725
Mycobacterium ulcerans lipase LipD 0.0038 0.0804 0.1795
Schistosoma mansoni rab6-interacting 0.0021 0.0044 0.0066
Brugia malayi hypothetical protein 0.0046 0.1152 0.1666
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0832 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.008 0.2682 0.3878
Loa Loa (eye worm) hypothetical protein 0.0046 0.1152 0.1666
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0154 0.6034 0.8725
Loa Loa (eye worm) hypothetical protein 0.0046 0.1152 0.1666
Brugia malayi Doublecortin family protein 0.0021 0.0044 0.0063
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0046 0.1152 0.1666
Onchocerca volvulus 0.0027 0.0289 0.0436
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0804 0.1163
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0832 0.1204
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0146 0.5658 0.8182
Schistosoma mansoni alpha-glucosidase 0.015 0.5827 0.8786
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0832 0.1204
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0044 0.0063
Loa Loa (eye worm) hypothetical protein 0.0121 0.4545 0.6572
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0832 0.1858
Onchocerca volvulus 0.008 0.2682 0.4701
Brugia malayi beta-lactamase family protein 0.0038 0.0804 0.1163
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0289 0.0417
Echinococcus granulosus intermediate filament protein 0.0027 0.0289 0.0417
Echinococcus multilocularis lipoxygenase domain containing protein 0.0021 0.0044 0.0063
Schistosoma mansoni hypothetical protein 0.0049 0.1292 0.1949
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0289 0.0417
Echinococcus granulosus lipoxygenase domain containing protein 0.0021 0.0044 0.0063
Schistosoma mansoni polycystin 1-related 0.0021 0.0044 0.0066
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.0804 0.0804
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0832 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.4479 1
Onchocerca volvulus Huntingtin homolog 0.0121 0.4545 0.8021
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0046 0.1152 0.1666
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.5658 0.8532
Echinococcus multilocularis lysosomal alpha glucosidase 0.0174 0.6915 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1152 0.1666
Loa Loa (eye worm) hypothetical protein 0.0121 0.4545 0.6572
Loa Loa (eye worm) hypothetical protein 0.0034 0.0627 0.0907
Loa Loa (eye worm) beta-lactamase 0.0038 0.0804 0.1163
Onchocerca volvulus 0.008 0.2682 0.4701
Schistosoma mansoni lipoxygenase 0.0059 0.1747 0.2634
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0832 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0267 0.0386
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0046 0.1152 0.1666
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.4479 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0174 0.6915 1
Toxoplasma gondii aldehyde dehydrogenase 0.012 0.4479 1
Onchocerca volvulus 0.0034 0.0627 0.104
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.5658 0.8182
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0832 1
Schistosoma mansoni hypothetical protein 0.0168 0.6631 1
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0804 0.966
Toxoplasma gondii ABC1 family protein 0.0038 0.0804 0.1795
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0804 0.966
Loa Loa (eye worm) hypothetical protein 0.0038 0.0804 0.1163
Echinococcus granulosus RUN 0.0021 0.0044 0.0063
Echinococcus granulosus Polycystic kidney disease protein 0.0021 0.0044 0.0063
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.008 0.2682 0.3878
Loa Loa (eye worm) hypothetical protein 0.0034 0.0627 0.0907
Echinococcus multilocularis lysosomal alpha glucosidase 0.0174 0.6915 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0174 0.6915 1
Schistosoma mansoni hypothetical protein 0.0168 0.6631 1
Schistosoma mansoni lamin 0.0027 0.0289 0.0435
Brugia malayi beta-lactamase 0.0038 0.0804 0.1163
Loa Loa (eye worm) hypothetical protein 0.0027 0.0289 0.0417
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0804 0.966
Schistosoma mansoni lipoxygenase 0.0021 0.0044 0.0066
Loa Loa (eye worm) hypothetical protein 0.0021 0.0044 0.0063
Brugia malayi hypothetical protein 0.0021 0.0044 0.0063
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0832 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0021 0.0044 0.0063
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.5658 0.8532
Onchocerca volvulus 0.0038 0.0804 0.1355
Trichomonas vaginalis esterase, putative 0.0038 0.0804 0.966
Onchocerca volvulus 0.008 0.2682 0.4701
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0146 0.5658 0.8182
Brugia malayi LBP/BPI 0.0034 0.0627 0.0907
Brugia malayi Calcitonin receptor-like protein seb-1 0.0154 0.6034 0.8725
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.4826 0.6979
Schistosoma mansoni hypothetical protein 0.0021 0.0044 0.0066
Loa Loa (eye worm) hypothetical protein 0.0038 0.0804 0.1163
Mycobacterium ulcerans hypothetical protein 0.0038 0.0804 0.1795
Schistosoma mansoni hypothetical protein 0.0049 0.1292 0.1949
Onchocerca volvulus 0.0101 0.3619 0.6372
Loa Loa (eye worm) hypothetical protein 0.0146 0.5655 0.8177
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0804 1
Onchocerca volvulus 0.0046 0.1152 0.1976
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.5658 0.8182
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.012 0.4479 0.4479
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.5658 0.8182
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0804 0.1163
Echinococcus granulosus GPCR family 2 0.0049 0.1292 0.1869
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.4479 0.6754
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0174 0.6915 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0804 0.1163
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.008 0.2682 0.3878
Brugia malayi hypothetical protein 0.0146 0.5655 0.8177
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0804 0.966
Loa Loa (eye worm) hypothetical protein 0.0106 0.3839 0.5552
Brugia malayi hypothetical protein 0.0034 0.0627 0.0907
Brugia malayi latrophilin 2 splice variant baaae 0.0106 0.3839 0.5552
Onchocerca volvulus 0.0146 0.5655 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.1292 0.1869
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0059 0.1747 0.2526
Onchocerca volvulus 0.008 0.2682 0.4701
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0059 0.1747 0.2526
Onchocerca volvulus 0.008 0.2682 0.4701
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.1292 0.1869
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0804 0.966
Onchocerca volvulus 0.0038 0.0804 0.1355
Schistosoma mansoni intermediate filament proteins 0.0027 0.0289 0.0435
Loa Loa (eye worm) hypothetical protein 0.0038 0.0804 0.1163
Echinococcus granulosus geminin 0.0168 0.6631 0.959
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0804 0.1795
Mycobacterium tuberculosis Conserved protein 0.0038 0.0804 0.0804
Brugia malayi hypothetical protein 0.0121 0.4545 0.6572
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.0804 0.0804
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0832 0.1858
Mycobacterium ulcerans beta-lactamase 0.0038 0.0804 0.1795
Loa Loa (eye worm) hypothetical protein 0.0021 0.0044 0.0063
Loa Loa (eye worm) hypothetical protein 0.0038 0.0804 0.1163
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0804 0.966
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.1292 0.1869
Schistosoma mansoni hypothetical protein 0.0049 0.1292 0.1949
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0289 0.0417
Brugia malayi hypothetical protein 0.0021 0.0044 0.0063
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.1292 0.1869
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0832 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.012 0.4479 0.6477
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0046 0.1152 0.1666
Echinococcus multilocularis lamin 0.0027 0.0289 0.0417
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.0804 0.0804
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.4826 0.6979
Mycobacterium tuberculosis Conserved protein 0.0038 0.0804 0.0804

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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

No literature references available for this target.

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