Detailed information for compound 1922992

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 240.279 | Formula: C10H12N2O3S
  • H donors: 1 H acceptors: 2 LogP: 3.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N/C(=C\[N+](=O)[O-])/SC
  • InChi: 1S/C10H12N2O3S/c1-15-9-5-3-8(4-6-9)11-10(16-2)7-12(13)14/h3-7,11H,1-2H3/b10-7+
  • InChiKey: KTGOPTAYWAHLCN-JXMROGBWSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii thioredoxin reductase 0.0103 0.0425 0.9925
Brugia malayi Thioredoxin reductase 0.0103 0.0425 0.039
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.0428 0.086
Giardia lamblia Kinase, STE STE20 0.0157 0.0736 1
Onchocerca volvulus 0.0059 0.0178 0.5
Plasmodium vivax protein kinase Crk2 0.0103 0.0428 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0103 0.0428 0.0393
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0257 0.1676
Plasmodium falciparum glutathione reductase 0.0036 0.0042 0.0116
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.0042 0.5
Brugia malayi P21-Rho-binding domain containing protein 0.0152 0.0705 0.0672
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0036 0.0042 0.0116
Trichomonas vaginalis CMGC family protein kinase 0.0103 0.0428 0.5812
Echinococcus multilocularis calcium activated potassium channel 0.004 0.0067 0.0034
Trichomonas vaginalis STE family protein kinase 0.0157 0.0736 1
Schistosoma mansoni hypothetical protein 0.0152 0.0705 0.147
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0157 0.0736 0.0769
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0157 0.0736 0.0768
Echinococcus granulosus cyclin dependent kinase 0.0103 0.0428 0.0429
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0257 0.5623
Echinococcus granulosus serine:threonine protein kinase 0.0051 0.0131 0.0103
Schistosoma mansoni protein kinase 0.0157 0.0736 0.1538
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0036 0.0042 0.0116
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0036 0.0042 0.0983
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0036 0.0042 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0257 0.0241
Schistosoma mansoni serine/threonine protein kinase 0.0086 0.0328 0.0642
Trypanosoma brucei cdc2-related kinase 1 0.0103 0.0428 1
Plasmodium vivax glutathione reductase, putative 0.0103 0.0425 0.9925
Schistosoma mansoni protein kinase 0.0157 0.0736 0.1538
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0103 0.0428 0.0393
Echinococcus multilocularis cyclin dependent kinase 1 0.0103 0.0428 0.043
Echinococcus granulosus cyclin dependent kinase 1 0.0103 0.0428 0.0429
Schistosoma mansoni protein kinase 0.0157 0.0736 0.1538
Mycobacterium tuberculosis Probable oxidoreductase 0.0261 0.1324 1
Giardia lamblia Kinase, CMGC CDK 0.0103 0.0428 0.5558
Entamoeba histolytica protein kinase, putative 0.0157 0.0736 1
Entamoeba histolytica hypothetical protein 0.0152 0.0705 0.9585
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0257 0.6007
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0257 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0131 0.0095
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0042 0.0983
Brugia malayi Protein kinase domain containing protein 0.0103 0.0428 0.0393
Trichomonas vaginalis STE family protein kinase 0.0157 0.0736 1
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0152 0.0705 0.0734
Echinococcus granulosus protein kinase shaggy 0.0059 0.0178 0.0154
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0036 0.0042 0.0116
Brugia malayi Importin beta-1 subunit 0.0035 0.0038 0.0001
Echinococcus granulosus calcium activated potassium channel 0.004 0.0067 0.0032
Mycobacterium tuberculosis Probable dehydrogenase 0.0234 0.1175 0.8837
Schistosoma mansoni hypothetical protein 0.0152 0.0705 0.147
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.0042 0.5
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0086 0.0328 0.0321
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0042 0.0983
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0042 0.0983
Brugia malayi Protein kinase domain containing protein 0.004 0.0067 0.0031
Plasmodium vivax glycogen synthase kinase 3, putative 0.0059 0.0178 0.36
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.0178 0.2419
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0036 0.0042 0.0007
Trichomonas vaginalis CMGC family protein kinase 0.0103 0.0428 0.5812
Trypanosoma brucei protein kinase, putative 0.0059 0.0178 0.36
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4587 0.5001
Trypanosoma brucei protein kinase, putative 0.0063 0.0197 0.4082
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.1631 0.9134 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0063 0.0197 0.4082
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0063 0.0197 0.4601
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0059 0.0178 0.0312
Echinococcus multilocularis cyclin dependent kinase 1 0.0103 0.0428 0.043
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0234 0.1175 0.8837
Echinococcus granulosus serine:threonine protein kinase 0.0051 0.0131 0.0103
Loa Loa (eye worm) hypothetical protein 0.0098 0.0397 0.0362
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0157 0.0736 0.0769
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0257 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0063 0.0197 0.0175
Echinococcus multilocularis cyclin dependent kinase 0.0103 0.0428 0.043
Trichomonas vaginalis STE family protein kinase 0.0157 0.0736 1
Entamoeba histolytica protein kinase, putative 0.0157 0.0736 1
Brugia malayi Protein kinase domain containing protein 0.0051 0.0131 0.0095
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0059 0.0178 0.0156
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0086 0.0328 0.0321
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0036 0.0042 0.0983
Mycobacterium tuberculosis Probable reductase 0.0234 0.1175 0.8837
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.1631 0.9134 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0042 0.0983
Echinococcus multilocularis geminin 0.0205 0.1005 0.1065
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0197 0.2674
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.1784 1 1
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.004 0.0067 0.0031
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0103 0.0428 1
Trypanosoma cruzi cdc2-related kinase 1 0.0103 0.0428 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0042 0.0983
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0036 0.0042 0.0983
Trypanosoma cruzi cdc2-related kinase 1 0.0103 0.0428 1
Trypanosoma cruzi trypanothione reductase, putative 0.0036 0.0042 0.0983
Trypanosoma brucei cdc2-related kinase 3 0.0103 0.0428 1
Trichomonas vaginalis conserved hypothetical protein 0.0152 0.0705 0.9585
Trypanosoma cruzi cdc2-related kinase 3 0.0103 0.0428 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.0178 0.0142
Trichomonas vaginalis mercuric reductase, putative 0.0036 0.0042 0.0572
Trichomonas vaginalis STE family protein kinase 0.0157 0.0736 1
Entamoeba histolytica protein kinase, putative 0.0059 0.0178 0.2419
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0157 0.0736 0.0768
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0178 0.2419
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0257 0.0485
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0067 0.0067
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0152 0.0705 0.147
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0067 0.0067
Entamoeba histolytica protein kinase, putative 0.0157 0.0736 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0103 0.0428 0.0429
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0234 0.1175 0.8837
Schistosoma mansoni serine/threonine protein kinase 0.0086 0.0328 0.0642
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.0178 0.0142
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0036 0.0042 0.0006
Brugia malayi MAP kinase sur-1 0.0063 0.0197 0.0161
Giardia lamblia Kinase, CMGC MAPK 0.0063 0.0197 0.223
Echinococcus granulosus thioredoxin glutathione reductase 0.0103 0.0428 0.0429
Echinococcus multilocularis serine:threonine protein kinase 0.0051 0.0131 0.0104
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0178 0.2419
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0103 0.0428 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0103 0.0428 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0036 0.0042 0.0013
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0036 0.0042 0.0116
Treponema pallidum NADH oxidase 0.0036 0.0042 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0257 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0103 0.0428 0.0393
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.0428 0.086
Brugia malayi RNA, U transporter 1 0.0099 0.0403 0.0369
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0261 0.1324 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0063 0.0197 0.4601
Echinococcus multilocularis cyclin dependent kinase 5 0.0103 0.0428 0.043
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0063 0.0197 0.0161
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0059 0.0178 0.4162
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0086 0.0328 0.0319
Schistosoma mansoni tyrosine kinase 0.0152 0.0705 0.147
Loa Loa (eye worm) CAMK/CAMKL/MARK protein kinase 0.0051 0.0131 0.0095
Giardia lamblia Kinase, CMGC GSK 0.0059 0.0178 0.1959
Echinococcus granulosus mitogen activated protein kinase 0.0063 0.0197 0.0175
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0036 0.0042 0.0116
Schistosoma mansoni serine/threonine protein kinase 0.004 0.0067 0.0067
Schistosoma mansoni hypothetical protein 0.0205 0.1005 0.2129
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0036 0.0042 0.0983
Entamoeba histolytica cell division protein kinase 2, putative 0.0103 0.0428 0.5812
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0261 0.1324 1
Trichomonas vaginalis CMGC family protein kinase 0.0103 0.0428 0.5812
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0131 0.1782
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.0178 0.2419
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0063 0.0197 0.4601
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 0.1957 0.1928
Echinococcus multilocularis mitogen activated protein kinase 3 0.0063 0.0197 0.0177
Echinococcus multilocularis PAK box P21 Rho binding 0.0157 0.0736 0.0769
Entamoeba histolytica protein kinase, putative 0.0157 0.0736 1
Plasmodium vivax thioredoxin reductase, putative 0.0103 0.0425 0.9925
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0036 0.0042 0.0983
Brugia malayi P21-Rho-binding domain containing protein 0.0152 0.0705 0.0672
Plasmodium falciparum thioredoxin reductase 0.0036 0.0042 0.0116
Leishmania major trypanothione reductase 0.0103 0.0425 0.9932
Brugia malayi intracellular kinase 0.0059 0.0178 0.0142
Loa Loa (eye worm) hypothetical protein 0.0152 0.0705 0.0672
Schistosoma mansoni hypothetical protein 0.0152 0.0705 0.147
Giardia lamblia Kinase, CMGC CDK 0.0103 0.0428 0.5558
Entamoeba histolytica cell division protein kinase 2, putative 0.0103 0.0428 0.5812
Plasmodium falciparum glutathione reductase 0.0103 0.0425 0.9925
Schistosoma mansoni serine/threonine protein kinase 0.0152 0.0705 0.147
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0059 0.0178 0.0154
Trichomonas vaginalis STE family protein kinase 0.0157 0.0736 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0103 0.0425 0.2985
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0157 0.0736 0.0768
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0257 0.0485
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0261 0.1324 1
Trypanosoma cruzi trypanothione reductase, putative 0.0103 0.0425 0.9932
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0036 0.0042 0.0983
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0036 0.0042 0.0005
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0197 0.0353
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0257 0.0243
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0152 0.0705 0.0672
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0234 0.1175 0.8837
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0063 0.0197 0.4601
Schistosoma mansoni hypothetical protein 0.0205 0.1005 0.2129
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0059 0.0178 0.36
Echinococcus granulosus snurportin 1 0.0372 0.1957 0.211
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0063 0.0197 0.4601
Brugia malayi cell division control protein 2 homolog 0.0103 0.0428 0.0393
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4587 1
Plasmodium falciparum thioredoxin reductase 0.0103 0.0425 0.9925
Schistosoma mansoni serine/threonine kinase 0.004 0.0067 0.0067
Giardia lamblia Kinase, CMGC GSK 0.0059 0.0178 0.1959
Echinococcus multilocularis serine:threonine protein kinase 0.0051 0.0131 0.0104
Echinococcus multilocularis snurportin 1 0.0372 0.1957 0.2111
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0036 0.0042 0.0116
Echinococcus granulosus PAK box P21 Rho binding 0.0152 0.0705 0.0734
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0059 0.0178 0.4162
Entamoeba histolytica p21-activated kinase 0.0157 0.0736 1
Echinococcus granulosus geminin 0.0205 0.1005 0.1064
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0197 0.2674
Brugia malayi WH1 domain containing protein 0.0152 0.0705 0.0672
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0086 0.0328 0.0319
Schistosoma mansoni importin beta-1 0.0035 0.0038 0.0003
Loa Loa (eye worm) hypothetical protein 0.0035 0.0038 0.0001
Echinococcus multilocularis protein kinase shaggy 0.0059 0.0178 0.0156
Schistosoma mansoni hypothetical protein 0.0372 0.1957 0.4221
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0063 0.0197 0.4082
Entamoeba histolytica hypothetical protein 0.0152 0.0705 0.9585
Echinococcus multilocularis mitogen activated protein kinase 0.0063 0.0197 0.0177
Brugia malayi glutathione reductase 0.0103 0.0425 0.039
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0036 0.0042 0.0983
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0036 0.0042 0.0116
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0063 0.0197 0.4601
Brugia malayi Protein kinase domain 0.0157 0.0736 0.0702
Trypanosoma brucei trypanothione reductase 0.0103 0.0425 0.9925
Trypanosoma cruzi cdc2-related kinase 3 0.0103 0.0428 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4587 0.5002
Toxoplasma gondii NADPH-glutathione reductase 0.0036 0.0042 0.0116
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0152 0.0705 0.0734
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0038 0.0002
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0157 0.0736 0.0769
Trichomonas vaginalis CAMK family protein kinase 0.004 0.0067 0.0905
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0197 0.2674
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0234 0.1175 0.8837
Trichomonas vaginalis glutathione reductase, putative 0.0036 0.0042 0.0572
Echinococcus multilocularis PAK box P21 Rho binding 0.0152 0.0705 0.0736
Echinococcus multilocularis thioredoxin glutathione reductase 0.0103 0.0428 0.0431
Loa Loa (eye worm) glutathione reductase 0.0103 0.0425 0.039
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0197 0.2674
Plasmodium falciparum protein kinase 5 0.0103 0.0428 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0036 0.0042 0.0116
Plasmodium falciparum glycogen synthase kinase 3 0.0059 0.0178 0.36
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0036 0.0042 0.0116
Schistosoma mansoni protein kinase 0.0152 0.0705 0.147
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0152 0.0705 0.0736
Loa Loa (eye worm) thioredoxin reductase 0.0103 0.0425 0.039
Echinococcus granulosus cyclin dependent kinase 5 0.0103 0.0428 0.0429

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 39 uM Antitrypanosomal activity against epimastigote stage of Trypanosoma cruzi Y after 96 hrs by hemocytometry ChEMBL. 25461316

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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.