Detailed information for compound 1238974

Basic information

Technical information
  • TDR Targets ID: 1238974
  • Name: 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)quin oxalin-2-yl]acetonitrile
  • MW: 347.722 | Formula: C17H9ClF3N3
  • H donors: 0 H acceptors: 3 LogP: 4.14 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC(c1nc2ccccc2nc1C(F)(F)F)c1ccc(cc1)Cl
  • InChi: 1S/C17H9ClF3N3/c18-11-7-5-10(6-8-11)12(9-22)15-16(17(19,20)21)24-14-4-2-1-3-13(14)23-15/h1-8,12H
  • InChiKey: LMTHTRSFBFLKNZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)-2-quinoxalinyl]acetonitrile
  • 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)quinoxalin-2-yl]ethanenitrile
  • 3K-006
  • MLS000325979
  • SMR000170195

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
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 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
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 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0383 0.0859
Echinococcus multilocularis lamin dm0 0.003 0.0102 0.0146
Schistosoma mansoni alpha-glucosidase 0.0153 0.1699 0.3702
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0227 0.0227
Echinococcus multilocularis tar DNA binding protein 0.0076 0.071 0.1019
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0053 0.0401 0.0574
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0604 0.1316
Schistosoma mansoni tar DNA-binding protein 0.0076 0.071 0.1547
Schistosoma mansoni tar DNA-binding protein 0.0076 0.071 0.1547
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.2212 1
Schistosoma mansoni lamin 0.003 0.0102 0.0222
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0791 1 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0383 0.0859
Schistosoma mansoni alpha glucosidase 0.0039 0.0227 0.0495
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0039 0.0227 0.0824
Leishmania major alpha glucosidase II subunit, putative 0.0039 0.0227 0.051
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0153 0.2004
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0153 0.0333
Brugia malayi Glycosyl hydrolases family 31 protein 0.0039 0.0227 0.0824
Mycobacterium ulcerans hypothetical protein 0.0192 0.2212 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0001 0.0001
Echinococcus multilocularis GPCR, family 2 0.0053 0.0401 0.0574
Echinococcus granulosus tar DNA binding protein 0.0076 0.071 0.1019
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0053 0.0401 0.1451
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.6973 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0762 0.2761
Loa Loa (eye worm) hypothetical protein 0.0029 0.0095 0.0343
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0482 0.1745
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4455 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1959 0.4397
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0604 0.1316
Schistosoma mansoni alpha-glucosidase 0.0153 0.1699 0.3702
Schistosoma mansoni spingomyelin synthetase-related 0.008 0.0762 0.166
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.0106 0.0106
Schistosoma mansoni hypothetical protein 0.0114 0.1195 0.2603
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.008 0.0762 0.2761
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.008 0.0762 0.171
Brugia malayi TAR-binding protein 0.0076 0.071 0.2574
Brugia malayi intermediate filament protein 0.003 0.0102 0.0369
Onchocerca volvulus 0.0103 0.1049 0.3076
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0153 0.0219
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0053 0.0401 0.0574
Toxoplasma gondii FATC domain-containing protein 0.003 0.0106 0.1391
Plasmodium falciparum sphingomyelin synthase 2, putative 0.008 0.0762 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0227 0.2985
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0153 0.0219
Loa Loa (eye worm) hypothetical protein 0.003 0.0102 0.0369
Plasmodium vivax sphingomyelin synthase 1, putative 0.008 0.0762 1
Trypanosoma brucei inositol phosphorylceramide synthase 0.0791 1 1
Echinococcus multilocularis geminin 0.0375 0.459 0.6583
Echinococcus multilocularis neutral alpha glucosidase AB 0.0039 0.0227 0.0326
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0227 0.051
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.6973 1
Brugia malayi Pre-SET motif family protein 0.0234 0.2759 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.008 0.0762 0.2761
Plasmodium falciparum sphingomyelin synthase 1, putative 0.008 0.0762 0.5
Echinococcus granulosus serine protein kinase ATM 0.003 0.0106 0.0152
Loa Loa (eye worm) hypothetical protein 0.0026 0.0051 0.0186
Echinococcus granulosus lamin 0.003 0.0102 0.0146
Brugia malayi latrophilin 2 splice variant baaae 0.0114 0.1195 0.4329
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0604 0.1356
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1959 0.4397
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0051 0.0115
Loa Loa (eye worm) hypothetical protein 0.008 0.0762 0.2761
Plasmodium vivax sphingomyelin synthase 2, putative 0.008 0.0762 1
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0604 0.7929
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.4455 1
Entamoeba histolytica hypothetical protein 0.008 0.0762 1
Loa Loa (eye worm) hypothetical protein 0.008 0.0762 0.2761
Trichomonas vaginalis sphingomyelin synthetase, putative 0.008 0.0762 0.0762
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.008 0.0762 0.171
Trichomonas vaginalis conserved hypothetical protein 0.008 0.0762 0.0762
Trypanosoma brucei ceramide phosphorylethanolamine synthase 0.008 0.0762 0.0762
Onchocerca volvulus 0.0267 0.318 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.6973 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0153 0.0333
Entamoeba histolytica hypothetical protein 0.003 0.0106 0.1391
Entamoeba histolytica hypothetical protein 0.008 0.0762 1
Schistosoma mansoni hypothetical protein 0.0053 0.0401 0.0873
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1959 0.1959
Trichomonas vaginalis hypothetical protein 0.008 0.0762 0.0762
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0227 0.0227
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0227 0.051
Brugia malayi Sphingomyelin synthase-related 1 0.008 0.0762 0.2761
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0053 0.0401 0.0574
Brugia malayi Calcitonin receptor-like protein seb-1 0.0166 0.1879 0.6809
Trichomonas vaginalis maltase-glucoamylase, putative 0.0039 0.0227 0.0227
Loa Loa (eye worm) latrophilin receptor protein 2 0.0053 0.0401 0.1451
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0528 0.1186
Brugia malayi Glycosyl hydrolases family 31 protein 0.0177 0.202 0.732
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.008 0.0762 0.2761
Loa Loa (eye worm) hypothetical protein 0.008 0.0762 0.2761
Toxoplasma gondii hypothetical protein 0.0059 0.0481 0.6308
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0039 0.0227 0.2985
Echinococcus granulosus sphingomyelin synthase protein 1 0.008 0.0762 0.1093
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0039 0.0227 0.2985
Schistosoma mansoni lamin 0.003 0.0102 0.0222
Echinococcus multilocularis lysosomal alpha glucosidase 0.0177 0.202 0.2897
Entamoeba histolytica hypothetical protein 0.008 0.0762 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0106 0.0384
Echinococcus granulosus intermediate filament protein 0.003 0.0102 0.0146
Loa Loa (eye worm) intermediate filament protein 0.003 0.0102 0.0369
Echinococcus granulosus lysosomal alpha glucosidase 0.0177 0.202 0.2897
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.008 0.0762 0.0762
Onchocerca volvulus 0.0034 0.0153 0.0165
Trichomonas vaginalis set domain proteins, putative 0.0267 0.318 0.318
Brugia malayi Latrophilin receptor protein 2 0.0053 0.0401 0.1451
Echinococcus granulosus lamin dm0 0.003 0.0102 0.0146
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0053 0.0401 0.0574
Schistosoma mansoni hypothetical protein 0.0053 0.0401 0.0873
Brugia malayi RNA binding protein 0.0076 0.071 0.2574
Echinococcus granulosus GPCR family 2 0.0053 0.0401 0.0574
Trichomonas vaginalis sucrase-isomaltase, putative 0.0039 0.0227 0.0227
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.008 0.0762 0.171
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0227 0.0227
Loa Loa (eye worm) hypothetical protein 0.008 0.0762 0.2761
Schistosoma mansoni tar DNA-binding protein 0.0076 0.071 0.1547
Loa Loa (eye worm) hypothetical protein 0.0166 0.1879 0.6809
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0102 0.0369
Loa Loa (eye worm) hypothetical protein 0.0114 0.1195 0.4329
Loa Loa (eye worm) hypothetical protein 0.008 0.0762 0.2761
Loa Loa (eye worm) hypothetical protein 0.0034 0.0153 0.0553
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0153 0.0333
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0166 0.1879 0.6809
Trypanosoma brucei glucosidase, putative 0.0039 0.0227 0.0227
Entamoeba histolytica hypothetical protein 0.008 0.0762 1
Toxoplasma gondii hypothetical protein 0.008 0.0762 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0039 0.0227 0.0326
Trichomonas vaginalis sphingomyelin synthetase, putative 0.008 0.0762 0.0762
Loa Loa (eye worm) RNA binding protein 0.0076 0.071 0.2574
Echinococcus multilocularis lysosomal alpha glucosidase 0.0177 0.202 0.2897
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.2759 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0604 0.0866
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0604 0.0866
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.0106 0.0238
Loa Loa (eye worm) hypothetical protein 0.0053 0.0401 0.1451
Schistosoma mansoni hypothetical protein 0.0053 0.0401 0.0873
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.008 0.0762 0.0762
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0001 0.0001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0153 0.0333
Brugia malayi Cytochrome P450 family protein 0.0059 0.0482 0.1745
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0166 0.1879 0.6809
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.4455 0.4455
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0227 0.0227
Entamoeba histolytica hypothetical membrane-spanning protein 0.008 0.0762 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0102 0.0369
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.071 0.2574
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.008 0.0762 0.2761
Schistosoma mansoni hypothetical protein 0.0053 0.0401 0.0873
Plasmodium falciparum sphingomyelin synthase 1, putative 0.008 0.0762 0.5
Echinococcus granulosus neuropeptide s receptor 0.0558 0.6973 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0383 0.0383
Loa Loa (eye worm) TAR-binding protein 0.0076 0.071 0.2574
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0106 0.0106
Schistosoma mansoni hypothetical protein 0.0375 0.459 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0227 0.0227
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0137 0.0196
Giardia lamblia GTOR 0.0022 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.071 0.1547
Echinococcus multilocularis musashi 0.003 0.0102 0.0146
Echinococcus multilocularis sphingomyelin synthase protein 1 0.008 0.0762 0.1093
Echinococcus multilocularis lamin 0.003 0.0102 0.0146
Schistosoma mansoni hypothetical protein 0.0375 0.459 1
Schistosoma mansoni intermediate filament proteins 0.003 0.0102 0.0222
Entamoeba histolytica hypothetical protein 0.008 0.0762 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.008 0.0762 0.2761
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0383 0.0859
Brugia malayi Pre-SET motif family protein 0.0034 0.0153 0.0553
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.0106 0.0231
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0039 0.0227 0.0227
Echinococcus multilocularis serine protein kinase ATM 0.003 0.0106 0.0152
Trichomonas vaginalis alpha-glucosidase, putative 0.0039 0.0227 0.0227
Echinococcus granulosus geminin 0.0375 0.459 0.6583
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0153 0.0219
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.4455 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0177 0.202 0.732
Schistosoma mansoni tar DNA-binding protein 0.0076 0.071 0.1547
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.071 0.2574

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.562341325 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.412537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.584893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 15.8489 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
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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