Detailed information for compound 1270768

Basic information

Technical information
  • TDR Targets ID: 1270768
  • Name: 1-(4-hydroxybutylamino)-3-methylpyrido[1,2-a] benzimidazole-4-carbonitrile
  • MW: 294.351 | Formula: C17H18N4O
  • H donors: 2 H acceptors: 3 LogP: 3.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCNc1cc(C)c(c2n1c1ccccc1n2)C#N
  • InChi: 1S/C17H18N4O/c1-12-10-16(19-8-4-5-9-22)21-15-7-3-2-6-14(15)20-17(21)13(12)11-18/h2-3,6-7,10,19,22H,4-5,8-9H2,1H3
  • InChiKey: GNABGVZGNPIOIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(4-hydroxybutylamino)-3-methyl-pyrido[1,2-a]benzimidazole-4-carbonitrile
  • 1-(4-hydroxybutylamino)-3-methyl-4-pyrido[1,2-a]benzimidazolecarbonitrile
  • EU-0038393
  • MLS000103043
  • AF-399/36011046
  • CBMicro_028893
  • SMR000008557
  • STK106767
  • ZINC03877903
  • BIM-0028843.P001
  • BAS 00312744
  • MLS000070531
  • 1-(4-Hydroxy-butylamino)-3-methyl-benzo[4,5]imidazo[1,2-a]pyridine-4-carbonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) 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
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0217 0.4204 1
Echinococcus granulosus caspase 0.0141 0.2487 0.2476
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.0572 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0488 0.5
Echinococcus granulosus caspase 8 0.0053 0.0488 0.0475
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0053 0.0488 0.0475
Echinococcus granulosus geminin 0.0205 0.3929 0.3921
Loa Loa (eye worm) hypothetical protein 0.01 0.1542 0.1542
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0488 0.5
Echinococcus granulosus GPCR family 2 0.0038 0.0139 0.0126
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0488 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0103 0.162 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0488 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.2237 0.8342
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0488 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.0139 0.03
Loa Loa (eye worm) hypothetical protein 0.0103 0.162 0.162
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.2567 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0014 0.0014
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0488 0.5
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.1542 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0261 0.0248
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0941 0.0929
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0488 0.5
Plasmodium falciparum thioredoxin reductase 0.0057 0.0572 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0572 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.2567 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0941 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0488 0.5
Echinococcus multilocularis caspase 8 0.0053 0.0488 0.0475
Schistosoma mansoni caspase-3 (C14 family) 0.0141 0.2487 0.2476
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0941 0.0929
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0941 0.0929
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0488 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0.1145 0.1145
Schistosoma mansoni hypothetical protein 0.0205 0.3929 0.3921
Loa Loa (eye worm) hypothetical protein 0.005 0.0405 0.0405
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0014 0.0014
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0488 0.5
Plasmodium vivax glutathione reductase, putative 0.0057 0.0572 1
Schistosoma mansoni hypothetical protein 0.0038 0.0139 0.0126
Loa Loa (eye worm) hypothetical protein 0.012 0.2012 0.2012
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.0139 0.0139
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0941 0.0929
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0053 0.0488 0.5
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0141 0.2487 0.2476
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.2237 0.8342
Brugia malayi Latrophilin receptor protein 2 0.0038 0.0139 0.03
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0941 1
Loa Loa (eye worm) glutathione reductase 0.0057 0.0572 0.0572
Brugia malayi Thioredoxin reductase 0.0057 0.0572 0.1332
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0941 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0014 0.0014
Plasmodium falciparum glutathione reductase 0.0057 0.0572 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.1542 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0488 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0141 0.2487 0.2476
Brugia malayi Cell death protein 3 precursor 0.0103 0.162 0.3834
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0261 0.0248
Schistosoma mansoni hypothetical protein 0.0043 0.0261 0.0248
Echinococcus multilocularis geminin 0.0205 0.3929 0.3921
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0471 1 1
Brugia malayi hypothetical protein 0.0043 0.0261 0.0591
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0572 0.0559
Schistosoma mansoni hypothetical protein 0.005 0.0405 0.0392
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0471 1 1
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.0405 0.0392
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.2567 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0141 0.2487 0.2476
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0941 0.5
Echinococcus multilocularis caspase 3 0.0088 0.1271 0.1259
Echinococcus multilocularis GPCR, family 2 0.0038 0.0139 0.0126
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.0405 0.0392
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0488 0.5
Trypanosoma brucei trypanothione reductase 0.0057 0.0572 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.0139 0.0126
Leishmania major trypanothione reductase 0.0057 0.0572 0.1849
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0941 0.5
Echinococcus granulosus caspase 3 0.0088 0.1271 0.1259
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.2237 0.8342
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0261 0.0248
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.0139 0.0126
Mycobacterium tuberculosis Probable reductase 0.013 0.2237 0.8342
Schistosoma mansoni hypothetical protein 0.0038 0.0139 0.0126
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0572 0.0559
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0488 0.5
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0053 0.0488 0.1132
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0572 0.0572
Schistosoma mansoni hypothetical protein 0.0038 0.0139 0.0126
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.2567 1
Schistosoma mansoni hypothetical protein 0.0082 0.1145 0.1133
Echinococcus multilocularis caspase 0.0141 0.2487 0.2476
Echinococcus multilocularis caspase 2 0.0103 0.162 0.1609
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.2012 0.4769
Echinococcus granulosus caspase 2 0.0103 0.162 0.1609
Schistosoma mansoni caspase-7 (C14 family) 0.0103 0.162 0.1609
Brugia malayi hypothetical protein 0.005 0.0405 0.0933
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.0139 0.0126
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.2012 0.2012
Brugia malayi glutathione reductase 0.0057 0.0572 0.1332
Loa Loa (eye worm) hypothetical protein 0.0053 0.0488 0.0488
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0471 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.1145 0.2701
Schistosoma mansoni hypothetical protein 0.0205 0.3929 0.3921
Onchocerca volvulus 0.005 0.0405 0.2434
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0941 0.185
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.2237 0.8342
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0488 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0139 0.0139
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.2012 0.4769
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.2237 0.8342
Schistosoma mansoni hypothetical protein 0.0038 0.0139 0.0126
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0139 0.0126
Toxoplasma gondii thioredoxin reductase 0.0057 0.0572 0.1849

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) 69.509 uM PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.092 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 0.9196 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (binding) = 35.4813 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 75.6863 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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.
 
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.