Detailed information for compound 727590

Basic information

Technical information
  • TDR Targets ID: 727590
  • Name: 2-ethyl-1-(2-nitrophenyl)sulfonylpiperidine
  • MW: 298.358 | Formula: C13H18N2O4S
  • H donors: 0 H acceptors: 4 LogP: 2.7 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1CCCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C13H18N2O4S/c1-2-11-7-5-6-10-14(11)20(18,19)13-9-4-3-8-12(13)15(16)17/h3-4,8-9,11H,2,5-7,10H2,1H3
  • InChiKey: FTPHIBITRUCWJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-ethyl-1-(2-nitrophenyl)sulfonyl-piperidine
  • Oprea1_732027
  • MS-1003
  • Oprea1_153325
  • 2-Ethyl-1-(2-nitro-benzenesulfonyl)-piperidine
  • BAS 00356588
  • MLS000703332
  • SMR000273796
  • CBDivE_014394
  • 2-Ethyl-1-[(2-nitrophenyl)sulfonyl]piperidine
  • Benzamide, 2,5-dichloro-N-(4-methylbenzyl)-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens mucolipin 3 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus mucolipin 3 Get druggable targets OG5_129484 All targets in OG5_129484
Brugia malayi Coelomocyte uptake defective protein 5 Get druggable targets OG5_129484 All targets in OG5_129484
Schistosoma japonicum ko:K04994 mucolipin 3, putative Get druggable targets OG5_129484 All targets in OG5_129484
Schistosoma mansoni mucolipin Get druggable targets OG5_129484 All targets in OG5_129484
Loa Loa (eye worm) mucolipin 1 Get druggable targets OG5_129484 All targets in OG5_129484
Echinococcus multilocularis mucolipin 3 Get druggable targets OG5_129484 All targets in OG5_129484
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum expressed protein Get druggable targets OG5_129484 All targets in OG5_129484
Schistosoma mansoni mucolipin Get druggable targets OG5_129484 All targets in OG5_129484
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH2 domain containing protein 0.0033 0.0134 0.0134
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.022 0.0251
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0272 0.1881 0.1716
Brugia malayi hexokinase type II 0.0387 0.2715 0.2715
Trichomonas vaginalis CAMK family protein kinase 0.0479 0.339 0.3256
Brugia malayi isocitrate dehydrogenase 0.0015 0.0004 0.0004
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.001 0.001
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.0606 0.0606
Trichomonas vaginalis CAMK family protein kinase 0.0195 0.1314 0.1138
Loa Loa (eye worm) hypothetical protein 0.0055 0.0294 0.0294
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.022 0.0251
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0004 0.0005
Loa Loa (eye worm) hexokinase 0.0763 0.5463 0.5463
Brugia malayi Cell death protein 3 precursor 0.0055 0.0294 0.0294
Echinococcus granulosus 6 phosphogluconolactonase 0.0042 0.0199 0.0226
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0124 0.0798 0.0905
Echinococcus granulosus citrate lyase subunit beta protein 0.0124 0.0798 0.0909
Trypanosoma cruzi hypothetical protein, conserved 0.1078 0.7758 0.8843
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0343 0.0391
Schistosoma mansoni mucolipin 0.0079 0.0466 0.0466
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0004 0.0005
Echinococcus granulosus caspase 8 0.0055 0.0294 0.0335
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0004 0.0005
Schistosoma mansoni smad 0.0033 0.0134 0.0134
Schistosoma mansoni hypothetical protein 0.0205 0.1385 0.1385
Echinococcus granulosus caspase 3 0.0151 0.0993 0.1132
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0266 0.0266
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0981 0.7051 0.8037
Leishmania major hypothetical protein, conserved 0.1078 0.7758 0.8843
Loa Loa (eye worm) hypothetical protein 0.0051 0.0266 0.0266
Schistosoma mansoni hypothetical protein 0.0016 0.001 0.001
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0131 0.0846 0.3552
Echinococcus granulosus caspase 0.0206 0.1395 0.1591
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.022 0.022
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0294 0.0097
Onchocerca volvulus 0.1217 0.8772 1
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0981 0.7051 0.7051
Trypanosoma brucei metacaspase MCA3 0.0055 0.0294 0.033
Trypanosoma cruzi polo-like protein kinase, putative 0.0479 0.339 0.3861
Echinococcus multilocularis 6 phosphogluconolactonase 0.0042 0.0199 0.0226
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0096 0.0589 0.0589
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0148 0.0148
Schistosoma mansoni hypothetical protein 0.0035 0.0148 0.0148
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.0419 0.0477
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0042 0.0199 0.0222
Trypanosoma brucei hexokinase 0.1217 0.8772 1
Echinococcus multilocularis caspase 8 0.0055 0.0294 0.0335
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0055 0.0294 0.0097
Trypanosoma brucei metacaspase 0.0055 0.0294 0.033
Schistosoma mansoni hypothetical protein 0.0016 0.001 0.001
Trypanosoma cruzi metacaspase 5, putative 0.0055 0.0294 0.033
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.1023 0.7358 0.8387
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0294 0.0097
Schistosoma mansoni mucolipin 0.0072 0.0418 0.0418
Loa Loa (eye worm) hexokinase 0.1217 0.8772 0.8772
Loa Loa (eye worm) glutaminase 0.1385 1 1
Brugia malayi Hexokinase family protein 0.1217 0.8772 0.8772
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0124 0.0798 0.0611
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.0606 0.0606
Schistosoma mansoni cpg binding protein 0.0035 0.0145 0.0145
Brugia malayi Hexokinase family protein 0.0763 0.5463 0.5463
Entamoeba histolytica hypothetical protein 0.0072 0.0419 0.0256
Echinococcus granulosus Smad4 0.0033 0.0134 0.0153
Echinococcus multilocularis hexokinase type 2 0.1217 0.8772 1
Schistosoma mansoni smad1 5 8 and 0.0033 0.0134 0.0134
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.1023 0.7358 0.8387
Schistosoma mansoni serine/threonine protein kinase 0.0479 0.339 0.339
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.001 0.0012
Loa Loa (eye worm) 6-phosphogluconolactonase 0.0042 0.0199 0.0199
Loa Loa (eye worm) mucolipin 1 0.0079 0.0466 0.0466
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0981 0.7051 0.8038
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0206 0.1395 0.1591
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0266 0.0266
Leishmania major 6-phosphogluconolactonase 0.0042 0.0199 0.0222
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1023 0.7358 0.7304
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0294 0.0097
Brugia malayi MH2 domain containing protein 0.0487 0.3449 0.3449
Onchocerca volvulus Serine\/threonine kinase homolog 0.0479 0.339 0.3864
Schistosoma mansoni serine/threonine kinase 0.029 0.2012 0.2012
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.1023 0.7358 1
Loa Loa (eye worm) hexokinase 0.1217 0.8772 0.8772
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0134 0.0134
Loa Loa (eye worm) hypothetical protein 0.0035 0.0148 0.0148
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0004 0.0005
Trypanosoma cruzi metacaspase, putative 0.0055 0.0294 0.033
Echinococcus granulosus mucolipin 3 0.0079 0.0466 0.0532
Echinococcus multilocularis hypothetical protein 0.0096 0.0589 0.0672
Trypanosoma cruzi hexokinase, putative 0.1217 0.8772 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0325 0.2264 0.2577
Schistosoma mansoni smad1 5 8 and 0.0033 0.0134 0.0134
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0055 0.0294 0.0097
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.0606 0.0606
Brugia malayi MH1 domain containing protein 0.0018 0.0026 0.0026
Brugia malayi Latrophilin receptor protein 2 0.0016 0.001 0.001
Brugia malayi RNA binding protein 0.0062 0.0343 0.0343
Schistosoma mansoni kinase 0.0244 0.1672 0.1672
Plasmodium falciparum metacaspase-like protein 0.0055 0.0294 0.033
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0098 0.0606 0.0691
Trichomonas vaginalis CAMK family protein kinase 0.0238 0.1626 0.1456
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0055 0.0294 0.033
Trypanosoma brucei beta lactamase 0.0131 0.0846 0.096
Loa Loa (eye worm) hypothetical protein 0.0387 0.2715 0.2715
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0134 0.0153
Schistosoma mansoni glucosamine-6-phosphate isomerase 0.0042 0.0199 0.0199
Echinococcus granulosus geminin 0.0205 0.1385 0.1579
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0479 0.339 0.3864
Echinococcus multilocularis Smad4 0.0033 0.0134 0.0153
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0124 0.0798 0.0905
Loa Loa (eye worm) RNA binding protein 0.0062 0.0343 0.0343
Brugia malayi glucose-6-phosphate dehydrogenase 0.0981 0.7051 0.7051
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0981 0.7051 0.8038
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0055 0.0294 0.0294
Brugia malayi Hexokinase family protein 0.0376 0.264 0.264
Loa Loa (eye worm) hypothetical protein 0.083 0.5949 0.5949
Trypanosoma brucei metacaspase MCA2 0.0055 0.0294 0.033
Schistosoma mansoni glutaminase 0.1385 1 1
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0098 0.0606 0.0691
Trypanosoma cruzi metacaspase 5, putative 0.0055 0.0294 0.033
Loa Loa (eye worm) hypothetical protein 0.0055 0.0294 0.0294
Loa Loa (eye worm) transcription factor SMAD2 0.0487 0.3449 0.3449
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0981 0.7051 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0479 0.339 0.339
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.001 0.0012
Echinococcus multilocularis hexokinase 0.1217 0.8772 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.022 0.022
Loa Loa (eye worm) hexokinase type II 0.1217 0.8772 0.8772
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0266 0.0266
Echinococcus multilocularis GPCR, family 2 0.0016 0.001 0.0012
Plasmodium vivax metacaspase 1, putative 0.0055 0.0294 0.033
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0055 0.0294 0.0097
Loa Loa (eye worm) Smad1 0.0033 0.0134 0.0134
Brugia malayi Coelomocyte uptake defective protein 5 0.0079 0.0466 0.0466
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0042 0.0199 0.0222
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.0124 0.0798 0.0611
Trypanosoma cruzi metacaspase, putative 0.0055 0.0294 0.033
Echinococcus multilocularis hexokinase 0.1217 0.8772 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0206 0.1395 0.1591
Brugia malayi MH1 domain containing protein 0.0018 0.0026 0.0026
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0131 0.0846 1
Echinococcus multilocularis hexokinase 0.1217 0.8772 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.001 0.0012
Echinococcus granulosus GPCR family 2 0.0016 0.001 0.0012
Giardia lamblia Kinase, PLK 0.0479 0.339 0.4457
Trypanosoma cruzi hypothetical protein, conserved 0.1078 0.7758 0.8843
Onchocerca volvulus 0.1217 0.8772 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0159 0.0182
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0055 0.0294 0.0097
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0343 0.0343
Brugia malayi CXXC zinc finger family protein 0.0035 0.0145 0.0145
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0055 0.0294 0.0097
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0004 0.0004
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0343 0.0343
Entamoeba histolytica hexokinase 1 0.1217 0.8772 1
Trichomonas vaginalis CAMK family protein kinase 0.0195 0.1314 0.1138
Schistosoma mansoni hypothetical protein 0.0016 0.001 0.001
Brugia malayi TAR-binding protein 0.0062 0.0343 0.0343
Schistosoma mansoni 6-phosphogluconolactonase 0.0042 0.0199 0.0199
Schistosoma mansoni hypothetical protein 0.0205 0.1385 0.1385
Trichomonas vaginalis CAMK family protein kinase 0.0479 0.339 0.3256
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0641 0.4568 0.4457
Loa Loa (eye worm) nuclear factor I 0.0018 0.0026 0.0026
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0124 0.0798 0.0611
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0294 0.0097
Echinococcus granulosus hexokinase 0.1217 0.8772 1
Schistosoma mansoni hypothetical protein 0.0016 0.001 0.001
Trypanosoma cruzi hexokinase, putative 0.1217 0.8772 1
Mycobacterium tuberculosis Conserved protein 0.0124 0.0798 0.3346
Schistosoma mansoni caspase-3 (C14 family) 0.0206 0.1395 0.1395
Echinococcus multilocularis caspase 3 0.0151 0.0993 0.1132
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0134 0.0153
Leishmania major metacaspase, putative 0.0055 0.0294 0.033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.022 0.022
Trypanosoma brucei glucosamine-6-phosphate isomerase, putative 0.0042 0.0199 0.0222
Loa Loa (eye worm) hypothetical protein 0.0018 0.0026 0.0026
Echinococcus granulosus calcium activated potassium channel 0.0098 0.0606 0.0691
Mycobacterium ulcerans hypothetical protein 0.0124 0.0798 0.0611
Brugia malayi MH1 domain containing protein 0.0033 0.0134 0.0134
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0055 0.0294 0.0097
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0004 0.0005
Echinococcus multilocularis caspase 0.0206 0.1395 0.1591
Schistosoma mansoni 6-phosphogluconolactonase 0.0042 0.0199 0.0199
Echinococcus granulosus hexokinase 0.1217 0.8772 1
Mycobacterium ulcerans glutaminase 0.1385 1 1
Trypanosoma cruzi metacaspase, putative 0.0055 0.0294 0.033
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0195 0.1314 0.1498
Trypanosoma brucei 6-phosphogluconolactonase 0.0042 0.0199 0.0222
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.022 0.0251
Leishmania major hexokinase, putative 0.1217 0.8772 1
Toxoplasma gondii hexokinase 0.1217 0.8772 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0479 0.339 0.3861
Echinococcus multilocularis caspase 2 0.0055 0.0294 0.0335
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.0419 0.0419
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0055 0.0294 0.0097
Entamoeba histolytica hexokinase 2 0.1217 0.8772 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0429 0.0429
Trypanosoma cruzi metacaspase, putative 0.0055 0.0294 0.033
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0981 0.7051 0.7051
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0098 0.0606 0.0691
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0055 0.0294 0.0097
Trypanosoma brucei polo-like protein kinase 0.0479 0.339 0.3861
Trypanosoma brucei metacaspase 5, putative 0.0055 0.0294 0.033
Brugia malayi hexokinase 0.1217 0.8772 0.8772
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0004 0.0004
Onchocerca volvulus Cell death protein 3 homolog 0.0055 0.0294 0.0335
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0004 0.0004
Echinococcus granulosus hexokinase 0.1217 0.8772 1
Brugia malayi MH1 domain containing protein 0.0033 0.0134 0.0134
Echinococcus multilocularis geminin 0.0205 0.1385 0.1579
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.034 0.2375 1
Trichomonas vaginalis CAMK family protein kinase 0.029 0.2012 0.185
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0145 0.0145
Entamoeba histolytica hypothetical protein 0.0072 0.0419 0.0256
Loa Loa (eye worm) hypothetical protein 0.0096 0.0589 0.0589
Schistosoma mansoni smad1 5 8 and 0.0033 0.0134 0.0134
Trichomonas vaginalis CAMK family protein kinase 0.0479 0.339 0.3256
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.022 0.022
Schistosoma mansoni caspase-7 (C14 family) 0.0206 0.1395 0.1395
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0294 0.0097
Onchocerca volvulus 0.1217 0.8772 1
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0124 0.0798 0.0611
Trypanosoma brucei hypothetical protein, conserved 0.1078 0.7758 0.8843
Mycobacterium ulcerans lipoprotein LpqF 0.0131 0.0846 0.0661
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0124 0.0798 0.0905
Trypanosoma brucei hexokinase 0.1217 0.8772 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.001 0.001
Trichomonas vaginalis CAMK family protein kinase 0.0479 0.339 0.3256
Trichomonas vaginalis CAMK family protein kinase 0.0479 0.339 0.3256
Onchocerca volvulus 0.0763 0.5463 0.6228
Brugia malayi Smad1 0.0033 0.0134 0.0134
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0134 0.0153
Mycobacterium tuberculosis Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase) 0.0124 0.0798 0.3346
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0343 0.0343
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0343 0.0343
Schistosoma mansoni hypothetical protein 0.0072 0.0419 0.0419
Brugia malayi MH2 domain containing protein 0.0033 0.0134 0.0134
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0294 0.0097
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0343 0.0343
Mycobacterium ulcerans hypothetical protein 0.0124 0.0798 0.0611
Loa Loa (eye worm) glutaminase 2 0.1385 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0371 0.0419
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0343 0.0343
Trichomonas vaginalis CAMK family protein kinase 0.0479 0.339 0.3256
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0316 0.2195 0.2499
Loa Loa (eye worm) MH2 domain-containing protein 0.0487 0.3449 0.3449
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.1023 0.7358 0.8387
Onchocerca volvulus 0.0035 0.0145 0.0165
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.029 0.2012 0.2012
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0479 0.339 0.3861
Echinococcus granulosus cpg binding protein 0.0037 0.0159 0.0182
Loa Loa (eye worm) hypothetical protein 0.0387 0.2715 0.2715
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0004 0.0005
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.022 0.022
Trichomonas vaginalis glutaminase, putative 0.1385 1 1
Trypanosoma brucei Metacaspase-4 0.0055 0.0294 0.033
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0981 0.7051 0.8037
Echinococcus multilocularis smad 0.0033 0.0134 0.0153
Plasmodium falciparum hexokinase 0.1217 0.8772 1
Echinococcus multilocularis citrate lyase subunit beta protein 0.0124 0.0798 0.0909
Schistosoma mansoni cpg binding protein 0.0037 0.0159 0.0159
Trichomonas vaginalis CAMK family protein kinase 0.0479 0.339 0.3256
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.0606 0.0606
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0343 0.0343
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0343 0.0343
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0641 0.4568 0.5204
Brugia malayi 6-phosphogluconolactonase family protein 0.0042 0.0199 0.0199
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0134 0.0134
Entamoeba histolytica hypothetical protein 0.0072 0.0419 0.0256
Plasmodium falciparum metacaspase 1 0.0055 0.0294 0.033
Leishmania major hexokinase, putative 0.1217 0.8772 1
Brugia malayi Protein kinase domain containing protein 0.029 0.2012 0.2012
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.001 0.0012
Trypanosoma cruzi glucosamine-6-phosphate isomerase, putative 0.0042 0.0199 0.0222
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.1023 0.7358 0.7304
Echinococcus multilocularis calcium activated potassium channel 0.0098 0.0606 0.0691
Trypanosoma cruzi 6-phosphogluconolactonase, putative 0.0042 0.0199 0.0222
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0055 0.0294 0.033
Trichomonas vaginalis CAMK family protein kinase 0.0238 0.1626 0.1456
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0479 0.339 0.3864
Brugia malayi Kinase associated domain 1 family protein 0.0096 0.0589 0.0589
Treponema pallidum hexokinase (hxk) 0.1217 0.8772 1
Trypanosoma brucei hexokinase, putative 0.1217 0.8772 1
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0981 0.7051 0.7992
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0134 0.0153
Schistosoma mansoni Smad4 0.0033 0.0134 0.0134
Entamoeba histolytica hypothetical protein 0.0072 0.0419 0.0256
Schistosoma mansoni hypothetical protein 0.0096 0.0589 0.0589
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0981 0.7051 0.6991
Schistosoma mansoni caspase-7 (C14 family) 0.0055 0.0294 0.0294
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0098 0.0606 0.0691
Echinococcus granulosus tar DNA binding protein 0.0062 0.0343 0.0391
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0272 0.1881 0.7914
Echinococcus granulosus hexokinase type 2 0.1217 0.8772 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.022 0.0251
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.0606 0.0606
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0134 0.0134
Loa Loa (eye worm) hexokinase 0.0376 0.264 0.264
Brugia malayi hypothetical protein 0.0072 0.0419 0.0419
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0055 0.0294 0.0294
Plasmodium vivax hexokinase, putative 0.1217 0.8772 1
Echinococcus granulosus smad 0.0033 0.0134 0.0153
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.0419 0.0477
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0055 0.0294 0.033
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0195 0.1314 0.1498
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1023 0.7358 0.7304
Schistosoma mansoni cpg binding protein 0.0037 0.0159 0.0159
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0981 0.7051 0.8037
Echinococcus granulosus caspase 2 0.0055 0.0294 0.0335
Echinococcus multilocularis mucolipin 3 0.0079 0.0466 0.0532
Leishmania major glucosamine-6-phosphate isomerase, putative 0.0042 0.0199 0.0222
Entamoeba histolytica serine/threonine protein kinase, putative 0.0479 0.339 0.3722
Schistosoma mansoni hexokinase 0.1217 0.8772 0.8772
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0479 0.339 0.339
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0055 0.0294 0.0097
Plasmodium vivax hypothetical protein, conserved 0.0055 0.0294 0.033
Onchocerca volvulus Hexokinase homolog 0.0763 0.5463 0.6228

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.06 um PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ] ChEMBL. No reference
EC50 (functional) > 29.9 um PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ] ChEMBL. No reference
Potency (functional) 0.6573 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 (functional) 1.2995 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) = 10 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 25.1189 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 (binding) = 25.1189 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) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 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) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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