Detailed information for compound 1444872

Basic information

Technical information
  • TDR Targets ID: 1444872
  • Name: 1-butyl-5-[[(3-nitrophenyl)amino]methylidene] -3-prop-2-enyl-1,3-diazinane-2,4,6-trione
  • MW: 372.375 | Formula: C18H20N4O5
  • H donors: 1 H acceptors: 5 LogP: 2.75 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1C(=O)N(CC=C)C(=O)/C(=C\Nc2cccc(c2)[N+](=O)[O-])/C1=O
  • InChi: 1S/C18H20N4O5/c1-3-5-10-21-17(24)15(16(23)20(9-4-2)18(21)25)12-19-13-7-6-8-14(11-13)22(26)27/h4,6-8,11-12,19H,2-3,5,9-10H2,1H3/b15-12+
  • InChiKey: XFTKBXGWKFNSQN-NTCAYCPXSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5Z)-1-butyl-5-[[(3-nitrophenyl)amino]methylidene]-3-prop-2-enyl-1,3-diazinane-2,4,6-trione
  • 1-allyl-3-butyl-5-[[(3-nitrophenyl)amino]methylene]hexahydropyrimidine-2,4,6-trione
  • (5Z)-1-allyl-3-butyl-5-[[(3-nitrophenyl)amino]methylene]hexahydropyrimidine-2,4,6-trione
  • (5Z)-1-allyl-3-butyl-5-[[(3-nitrophenyl)amino]methylene]barbituric acid
  • 1-allyl-3-butyl-5-[[(3-nitrophenyl)amino]methylene]barbituric acid
  • AJ-030/12105590
  • MLS000543529
  • SMR000163949
  • 1-allyl-3-butyl-5-({3-nitroanilino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • ZINC04419670

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens snurportin 1 No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens karyopherin (importin) beta 1 No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens RAN, member RAS oncogene family No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.1113 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.0248 0.3918
Schistosoma mansoni hypothetical protein 0.0049 0.0291 0.0292
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.022 0.0243
Loa Loa (eye worm) hypothetical protein 0.0043 0.022 0.0243
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0113 0.0113
Onchocerca volvulus 0.0077 0.0632 0.0421
Leishmania major delta-4 fatty acid desaturase 0.0077 0.0632 0.0632
Leishmania major delta-5 fatty acid desaturase 0.0077 0.0632 0.0632
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0313 0.0314
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.097 0.2592
Brugia malayi Delta5 fatty acid desaturase 0.0077 0.0632 0.0698
Leishmania major trypanothione reductase 0.0046 0.0248 0.0248
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.1151 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0032 0.1027
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0255 0.0256
Loa Loa (eye worm) hypothetical protein 0.0043 0.022 0.0243
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.097 0.2592
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1781 0.1786
Brugia malayi MH2 domain containing protein 0.0144 0.1463 0.1616
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.097 0.2592
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0077 0.0632 0.0632
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0113 0.1796
Trypanosoma brucei fatty acid desaturase, putative 0.0836 1 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0077 0.0632 0.0634
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0059 0.0066
Mycobacterium ulcerans hypothetical protein 0.0077 0.0632 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3112 1
Plasmodium vivax importin-beta 2, putative 0.0035 0.0113 0.0125
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0077 0.0632 0.0632
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1463 0.1616
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0077 0.0632 0.0634
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0077 0.0632 0.1423
Loa Loa (eye worm) FAT-3 protein 0.0077 0.0632 0.0698
Leishmania major delta-12 fatty acid desaturase 0.0077 0.0632 0.0632
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0077 0.0632 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0077 0.0632 0.0632
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.022 0.0221
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.022 0.022
Echinococcus granulosus importin subunit beta 1 0.0035 0.0113 0.0114
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.997 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.022 0.022
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.022 0.022
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0248 0.0248
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0032 0.1027
Plasmodium vivax hypothetical protein, conserved 0.0043 0.022 0.0243
Echinococcus multilocularis protein patched 0.0051 0.0313 0.0314
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.1174 0.1177
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0077 0.0632 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0059 0.0059
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0059 0.0059
Schistosoma mansoni hypothetical protein 0.0372 0.4272 0.4285
Loa Loa (eye worm) hypothetical protein 0.003 0.0059 0.0066
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0759 0.9052 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.1151 0.1155
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.022 0.703
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0077 0.0632 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0077 0.0632 0.0632
Brugia malayi beta-lactamase family protein 0.0043 0.022 0.0243
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.0464 0.0512
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0113 0.0113
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1781 0.1786
Brugia malayi RNA, U transporter 1 0.0099 0.0906 0.1001
Onchocerca volvulus 0.0836 1 1
Echinococcus granulosus expressed conserved protein 0.0112 0.1062 0.1065
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1463 0.1616
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0077 0.0632 0.0632
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.1113 0.3088
Entamoeba histolytica hypothetical protein 0.0028 0.0032 0.028
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0077 0.0632 0.1423
Echinococcus granulosus Fatty acid desaturase type 1 0.0077 0.0632 0.0634
Loa Loa (eye worm) hypothetical protein 0.0035 0.0113 0.0125
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0313 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0632 0.0698
Brugia malayi Fatty acid desaturase family protein 0.0077 0.0632 0.0698
Echinococcus multilocularis expressed conserved protein 0.0112 0.1062 0.1065
Onchocerca volvulus 0.0836 1 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0077 0.0632 0.0634
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0059 0.094
Echinococcus multilocularis snurportin 1 0.0372 0.4272 0.4285
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0313 0.0346
Plasmodium falciparum stearoyl-CoA desaturase 0.0759 0.9052 1
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0248 0.0273
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.022 0.0243
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0255 0.0256
Brugia malayi Importin beta-1 subunit 0.0035 0.0113 0.0125
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0077 0.0632 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0836 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0059 0.0066
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.997 1
Leishmania major fatty-acid desaturase, putative 0.0836 1 1
Trypanosoma brucei delta-4 fatty acid desaturase 0.0077 0.0632 0.0632
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0077 0.0632 0.0632
Echinococcus multilocularis protein dispatched 1 0.0058 0.0402 0.0404
Brugia malayi acyl-CoA desaturase 0.0759 0.9052 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0026 0 0.5
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0077 0.0632 0.0632
Brugia malayi beta-lactamase 0.0043 0.022 0.0243
Brugia malayi CHE-14 protein 0.0051 0.0313 0.0346
Trypanosoma cruzi fatty acid desaturase, putative 0.0759 0.9052 0.9052
Loa Loa (eye worm) hypothetical protein 0.0051 0.0313 0.0346
Loa Loa (eye worm) hypothetical protein 0.0119 0.1151 0.1272
Brugia malayi Thioredoxin reductase 0.0046 0.0248 0.0273
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.1113 0.3088
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0077 0.0632 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.022 0.703
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0077 0.0632 0.0632
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0248 0.0094
Loa Loa (eye worm) hypothetical protein 0.0043 0.022 0.0243
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.1151 0.1272
Leishmania major hypothetical protein, conserved 0.0043 0.022 0.022
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0059 0.0059
Leishmania major delta-6 fatty acid desaturase 0.0077 0.0632 0.0632
Loa Loa (eye worm) fatty acid desaturase 0.0077 0.0632 0.0698
Leishmania major fatty acid desaturase, putative 0.0077 0.0632 0.0632
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.022 0.0221
Loa Loa (eye worm) hypothetical protein 0.0043 0.022 0.0243
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0248 0.0273
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.097 0.2592
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0113 0.0114
Brugia malayi glutathione reductase 0.0046 0.0248 0.0273
Schistosoma mansoni importin beta-1 0.0035 0.0113 0.0114
Loa Loa (eye worm) acyl-CoA desaturase 0.0759 0.9052 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.022 0.0221
Schistosoma mansoni hypothetical protein 0.0049 0.0291 0.0292
Plasmodium vivax glutathione reductase, putative 0.0046 0.0248 0.0273
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0313 0.0314
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.097 0.2592
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0059 0.0066
Trypanosoma cruzi fatty acid desaturase, putative 0.0759 0.9052 0.9052
Brugia malayi beta-lactamase family protein 0.0043 0.022 0.0243
Brugia malayi Fatty acid desaturase family protein 0.0077 0.0632 0.0698
Plasmodium falciparum thioredoxin reductase 0.0046 0.0248 0.0273
Mycobacterium ulcerans hypothetical protein 0.0077 0.0632 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0077 0.0632 0.0632
Loa Loa (eye worm) fatty acid desaturase 0.0077 0.0632 0.0698
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.022 0.703
Plasmodium falciparum glutathione reductase 0.0046 0.0248 0.0273
Plasmodium falciparum importin beta, putative 0.0035 0.0113 0.0125
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.1113 0.3088
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0077 0.0632 0.0632
Schistosoma mansoni fatty acid desaturase 0.0077 0.0632 0.0634
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.022 0.0221
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0313 0.0314
Echinococcus granulosus microtubule associated protein 2 0.0833 0.997 1
Echinococcus granulosus snurportin 1 0.0372 0.4272 0.4285
Schistosoma mansoni patched 1 0.0051 0.0313 0.0314
Brugia malayi hypothetical protein 0.003 0.0059 0.0066
Loa Loa (eye worm) hypothetical protein 0.0062 0.0455 0.0503
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.022 0.703
Schistosoma mansoni hypothetical protein 0.0049 0.0291 0.0292
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0077 0.0632 0.0632
Loa Loa (eye worm) beta-lactamase 0.0043 0.022 0.0243
Mycobacterium tuberculosis Probable reductase 0.0104 0.097 0.2592
Mycobacterium tuberculosis Probable conserved membrane protein 0.0077 0.0632 0.1423
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0077 0.0632 0.0632
Schistosoma mansoni hypothetical protein 0.0049 0.0291 0.0292
Trichomonas vaginalis esterase, putative 0.0043 0.022 0.703
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.022 0.703
Toxoplasma gondii ABC1 family protein 0.0043 0.022 0.3488
Trypanosoma cruzi fatty acid desaturase, putative 0.0077 0.0632 0.0632
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0104 0.097 0.8393
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0032 0.1027
Leishmania major hypothetical protein, conserved 0.003 0.0059 0.0059
Brugia malayi Cytochrome P450 family protein 0.0063 0.0464 0.0512
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.1151 0.1155
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0032 0.0032
Loa Loa (eye worm) glutathione reductase 0.0046 0.0248 0.0273
Trypanosoma brucei trypanothione reductase 0.0046 0.0248 0.0248
Mycobacterium ulcerans electron transfer protein FdxB 0.0077 0.0632 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.022 0.0243
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.4272 0.472
Leishmania major fatty acid desaturase, putative 0.0077 0.0632 0.0632
Leishmania major importin beta-1 subunit, putative 0.0028 0.0032 0.0032
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0077 0.0632 0.0634
Loa Loa (eye worm) hypothetical protein 0.0043 0.022 0.0243

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-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 7.079457844 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
AC50 (functional) = 12.58925412 uM 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) = 14.12537545 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) = 17.7827941 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
IC50 (functional) = 34 uM PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 42.7 uM PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.3981 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5174 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 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) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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