Detailed information for compound 1273114

Basic information

Technical information
  • TDR Targets ID: 1273114
  • Name: MLS000760409
  • MW: 423.397 | Formula: C17H17N3O8S
  • H donors: 0 H acceptors: 6 LogP: 1.48 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)S(=O)(=O)c1ccccc1)COC(=O)c1ccc(o1)[N+](=O)[O-]
  • InChi: 1S/C17H17N3O8S/c21-15(12-27-17(22)14-6-7-16(28-14)20(23)24)18-8-10-19(11-9-18)29(25,26)13-4-2-1-3-5-13/h1-7H,8-12H2
  • InChiKey: QBAGDRBDMSOBHW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000369678
  • ZINC02636630
  • T5232027

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, 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
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase 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_132352 All targets in OG5_132352
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans 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
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni nephrin 0.0013 0.0121 0.0351
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7196 1
Schistosoma mansoni vesicular amine transporter 0.001 0.0068 0.0197
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0162 0.3237 0.322
Brugia malayi Immunoglobulin I-set domain containing protein 0.0162 0.3237 0.3191
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0062 0.1155 0.1354
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0019 0.0253 0.052
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0968 0.1087
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0053 0.0968 0.2802
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1384 0.3694
Trichomonas vaginalis AGC family protein kinase 0.0062 0.1155 0.1354
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0968 0.1029
Onchocerca volvulus Tyrosine kinase homolog 0.0152 0.3015 0.8232
Entamoeba histolytica protein kinase, putative 0.0062 0.1155 0.1354
Entamoeba histolytica protein kinase, putative 0.0019 0.0253 0.0064
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0968 0.0945
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7196 1
Schistosoma mansoni hypothetical protein 0.0017 0.0209 0.0604
Entamoeba histolytica protein kinase, putative 0.0019 0.0253 0.0064
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0173 0.3454 0.9504
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.001 0.0068 0.0197
Loa Loa (eye worm) hypothetical protein 0.018 0.361 0.3593
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0181 0.3631 1
Giardia lamblia Aurora kinase 0.0062 0.1155 0.1298
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0017 0.0209 0.0394
Brugia malayi serine/threonine protein kinase 6 0.0062 0.1155 0.1094
Entamoeba histolytica p21-activated kinase 0.0019 0.0253 0.0064
Entamoeba histolytica protein kinase, putative 0.0019 0.0253 0.0064
Toxoplasma gondii aurora kinase 0.0062 0.1155 0.4483
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0062 0.1155 0.3049
Schistosoma mansoni protein kinase 0.0017 0.0209 0.0604
Loa Loa (eye worm) hypothetical protein 0.0013 0.0136 0.011
Brugia malayi Protein kinase domain 0.0019 0.0253 0.0186
Loa Loa (eye worm) hypothetical protein 0.0016 0.0189 0.0164
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7196 1
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0017 0.0209 0.0394
Schistosoma mansoni Neurotrimin precursor (hNT) 0.001 0.0068 0.0197
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1384 0.4008
Echinococcus multilocularis protein kinase shaggy 0.0053 0.0968 0.2525
Echinococcus multilocularis muscleblind protein 0.018 0.361 0.994
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7196 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0053 0.0968 0.2525
Echinococcus multilocularis PAK box P21 Rho binding 0.0019 0.0253 0.052
Brugia malayi Protein kinase domain containing protein 0.0173 0.3454 0.341
Loa Loa (eye worm) hypothetical protein 0.001 0.0068 0.0042
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7196 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0062 0.1155 0.1354
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0019 0.0253 0.052
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0062 0.1155 0.1354
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0181 0.3631 1
Onchocerca volvulus 0.0148 0.2943 0.7943
Echinococcus granulosus twitchin 0.0015 0.0166 0.0274
Trichomonas vaginalis STE family protein kinase 0.0019 0.0253 0.0064
Echinococcus multilocularis neuroglian 0.0013 0.0121 0.0149
Loa Loa (eye worm) AUR protein kinase 0.0062 0.1155 0.1132
Entamoeba histolytica protein kinase, putative 0.0019 0.0253 0.0064
Entamoeba histolytica protein kinase, putative 0.0062 0.1155 0.1354
Loa Loa (eye worm) AUR protein kinase 0.0062 0.1155 0.1132
Echinococcus granulosus protein kinase shaggy 0.0053 0.0968 0.2525
Loa Loa (eye worm) AUR protein kinase 0.0062 0.1155 0.1132
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1384 0.3694
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.7196 0.5
Trichomonas vaginalis STE family protein kinase 0.0019 0.0253 0.0064
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7196 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0189 0.0164
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7196 1
Trichomonas vaginalis STE family protein kinase 0.0019 0.0253 0.0064
Trypanosoma cruzi aurora B kinase, putative 0.0062 0.1155 1
Trichomonas vaginalis AGC family protein kinase 0.0062 0.1155 0.1354
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0013 0.0136 0.019
Echinococcus granulosus muscleblind protein 0.018 0.361 0.994
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.3444 0.5
Schistosoma mansoni tyrosine kinase 0.0018 0.0228 0.0659
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.7196 1
Echinococcus multilocularis roundabout 2 0.0016 0.0189 0.0339
Trichomonas vaginalis AGC family protein kinase 0.0062 0.1155 0.1354
Loa Loa (eye worm) hypothetical protein 0.001 0.0068 0.0042
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0173 0.3454 1
Entamoeba histolytica protein kinase , putative 0.0062 0.1155 0.1354
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0019 0.0253 0.052
Schistosoma mansoni protein kinase 0.0062 0.1155 0.3342
Brugia malayi serine/threonine kinase 12 0.0062 0.1155 0.1094
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.3444 1
Brugia malayi serine/threonine-protein kinase PAK 7 0.0198 0.398 0.3938
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0053 0.0968 0.0945
Loa Loa (eye worm) hypothetical protein 0.0017 0.0209 0.0183
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0017 0.0209 0.0183
Leishmania major protein kinase, putative 0.0062 0.1155 0.4483
Trichomonas vaginalis STE family protein kinase 0.0019 0.0253 0.0064
Onchocerca volvulus 0.0156 0.3105 0.8595
Brugia malayi P21-Rho-binding domain containing protein 0.0017 0.0209 0.0142
Entamoeba histolytica protein kinase domain containing protein 0.0062 0.1155 0.1354
Brugia malayi Muscleblind-like protein 0.018 0.361 0.3566
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0053 0.0968 0.2525
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1384 1
Echinococcus granulosus aurora kinase A 0.0062 0.1155 0.3049
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0019 0.0253 0.052
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0019 0.0253 0.052
Trypanosoma brucei aurora B kinase 0.0062 0.1155 1
Schistosoma mansoni hypothetical protein 0.0017 0.0209 0.0604
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0062 0.1155 1
Schistosoma mansoni protein kinase 0.0019 0.0253 0.0733
Entamoeba histolytica protein kinase, putative 0.0053 0.0968 0.1087
Schistosoma mansoni serine/threonine protein kinase 0.0158 0.315 0.9118
Brugia malayi serine/threonine-protein kinase 6 0.0062 0.1155 0.1094
Onchocerca volvulus 0.0158 0.315 0.8775
Echinococcus multilocularis aurora kinase A 0.0062 0.1155 0.3049
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0017 0.0209 0.0394
Schistosoma mansoni serine/threonine protein kinase 0.0173 0.3454 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0173 0.3454 0.341
Echinococcus multilocularis PAK box P21 Rho binding 0.0017 0.0209 0.0394
Echinococcus granulosus PAK box P21 Rho binding 0.0017 0.0209 0.0394
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.3444 1
Trichomonas vaginalis STE family protein kinase 0.0019 0.0253 0.0064
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0062 0.1155 0.3049
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0968 0.1087
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.0968 0.1087
Schistosoma mansoni protein kinase 0.0019 0.0253 0.0733
Trichomonas vaginalis AGC family protein kinase 0.0062 0.1155 0.1354
Echinococcus granulosus rho-associated protein kinase 1 0.0158 0.315 0.8649
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0173 0.3454 0.3438
Plasmodium falciparum serine/threonine protein kinase, putative 0.0062 0.1155 1
Brugia malayi WH1 domain containing protein 0.0017 0.0209 0.0142
Giardia lamblia Kinase, CMGC GSK 0.0053 0.0968 0.1029
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1384 0.4008
Schistosoma mansoni hypothetical protein 0.0017 0.0209 0.0604
Echinococcus multilocularis muscleblind protein 1 0.018 0.361 0.994
Brugia malayi intracellular kinase 0.0053 0.0968 0.0906
Loa Loa (eye worm) hypothetical protein 0.001 0.0068 0.0042
Loa Loa (eye worm) hypothetical protein 0.001 0.0068 0.0042
Echinococcus granulosus neuroglian 0.0013 0.0121 0.0149
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7196 1
Echinococcus granulosus roundabout 2 0.0016 0.0189 0.0339
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.7196 1
Loa Loa (eye worm) hypothetical protein 0.018 0.361 0.3593
Schistosoma mansoni protein kinase 0.0019 0.0253 0.0733
Loa Loa (eye worm) hypothetical protein 0.001 0.0068 0.0042
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0019 0.0253 0.052
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0173 0.3454 0.3438
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1384 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0068 0.0042
Echinococcus multilocularis rho associated protein kinase 0.0158 0.315 0.8649
Brugia malayi P21-Rho-binding domain containing protein 0.0017 0.0209 0.0142
Schistosoma mansoni serine/threonine protein kinase 0.0018 0.0228 0.0659
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0017 0.0209 0.0604
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0198 0.398 0.3964
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0173 0.3454 0.9504
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.7196 1
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.1155 0.3342
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0488 1 1
Schistosoma mansoni cell adhesion molecule 0.0013 0.0136 0.0393
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0968 0.1087

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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 (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7407 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 19.9526 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) 28.1838 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
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

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