Detailed information for compound 1243576

Basic information

Technical information
  • TDR Targets ID: 1243576
  • Name: N-(2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-oxo -2-[4-(phenylmethyl)piperazin-1-yl]ethyl]meth anesulfonamide
  • MW: 445.532 | Formula: C22H27N3O5S
  • H donors: 0 H acceptors: 3 LogP: 1.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CN(S(=O)(=O)C)c1ccc2c(c1)OCCO2
  • InChi: 1S/C22H27N3O5S/c1-31(27,28)25(19-7-8-20-21(15-19)30-14-13-29-20)17-22(26)24-11-9-23(10-12-24)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16-17H2,1H3
  • InChiKey: VTAGGZGUPOEWPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-oxo-2-[4-(phenylmethyl)-1-piperazinyl]ethyl]methanesulfonamide
  • N-[2-[4-(benzyl)piperazin-1-yl]-2-keto-ethyl]-N-(2,3-dihydro-1,4-benzodioxin-7-yl)methanesulfonamide
  • STK188292
  • MLS000531668
  • SMR000136646
  • N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-methanesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.003 0.0536 0.1027
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.1078 1
Loa Loa (eye worm) glutathione reductase 0.0088 0.2707 0.286
Plasmodium vivax glutathione reductase, putative 0.0088 0.2707 1
Toxoplasma gondii NADPH-glutathione reductase 0.003 0.0536 0.0716
Loa Loa (eye worm) hypothetical protein 0.0028 0.0437 0.0462
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0222 0.7809 1
Schistosoma mansoni lamin 0.0028 0.0437 0.0437
Brugia malayi Ets-domain containing protein 0.0087 0.2704 0.2857
Echinococcus granulosus intermediate filament protein 0.0028 0.0437 0.0838
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1078 0.3033
Leishmania major dihydrolipoamide dehydrogenase, putative 0.003 0.0536 0.0716
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.02 0.6963 0.8837
Loa Loa (eye worm) hypothetical protein 0.0026 0.0368 0.0389
Loa Loa (eye worm) hypothetical protein 0.0075 0.2223 0.2349
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.1078 1
Echinococcus multilocularis musashi 0.0028 0.0437 0.0838
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.09 0.0501
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.003 0.0536 0.0716
Echinococcus granulosus thioredoxin glutathione reductase 0.0088 0.2727 0.5228
Loa Loa (eye worm) hypothetical protein 0.0154 0.5216 0.5511
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0789 0.1512
Mycobacterium tuberculosis Putative ferredoxin reductase 0.02 0.6963 0.8837
Brugia malayi Muscleblind-like protein 0.0154 0.5216 0.5511
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0715 0.0755
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1078 0.3033
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0437 0.0462
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.003 0.0536 0.5
Treponema pallidum NADH oxidase 0.003 0.0536 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0715 0.0755
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.003 0.0536 0.0716
Brugia malayi hypothetical protein 0.0126 0.4167 0.4403
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.003 0.0536 0.0716
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.003 0.0536 0.0716
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.1078 0.3033
Brugia malayi Fli-1 protein 0.0265 0.9464 1
Plasmodium falciparum glutathione reductase 0.003 0.0536 0.0716
Loa Loa (eye worm) hypothetical protein 0.0126 0.4167 0.4403
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.003 0.0536 0.0536
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.1078 0.2066
Loa Loa (eye worm) hypothetical protein 0.0126 0.4167 0.4403
Plasmodium falciparum thioredoxin reductase 0.0088 0.2707 1
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.2704 0.5185
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.02 0.6963 0.8776
Giardia lamblia NADH oxidase lateral transfer candidate 0.003 0.0536 0.5
Brugia malayi hypothetical protein 0.0017 0.0019 0.0021
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.003 0.0536 0.0716
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1078 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0536 0.0716
Leishmania major trypanothione reductase 0.0088 0.2707 1
Mycobacterium tuberculosis Probable reductase 0.02 0.6963 0.8837
Echinococcus multilocularis muscleblind protein 1 0.0154 0.5216 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.003 0.0536 0.1027
Loa Loa (eye worm) hypothetical protein 0.0154 0.5216 0.5511
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0022 0.023 0.0243
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1078 0.3033
Schistosoma mansoni ets-related 0.0265 0.9464 0.9464
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.003 0.0536 0.0716
Schistosoma mansoni intermediate filament proteins 0.0028 0.0437 0.0437
Loa Loa (eye worm) inositol-1 0.0045 0.1078 0.1139
Echinococcus granulosus lamin dm0 0.0028 0.0437 0.0838
Loa Loa (eye worm) fli-1 protein 0.0265 0.9464 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.003 0.0536 0.0566
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0022 0.023 0.0243
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.133 0.1406
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0437 0.0462
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.02 0.6963 0.8837
Leishmania major acetoin dehydrogenase e3 component-like protein 0.003 0.0536 0.0716
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.1078 0.2066
Plasmodium vivax thioredoxin reductase, putative 0.0088 0.2707 1
Trypanosoma cruzi trypanothione reductase, putative 0.003 0.0536 0.0716
Loa Loa (eye worm) hypothetical protein 0.0027 0.0418 0.0441
Plasmodium falciparum thioredoxin reductase 0.003 0.0536 0.0716
Brugia malayi Ets-domain containing protein 0.0087 0.2704 0.2857
Schistosoma mansoni lamin 0.0028 0.0437 0.0437
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.133 0.1406
Leishmania major dihydrolipoamide dehydrogenase, putative 0.003 0.0536 0.0716
Brugia malayi Inositol-1 0.0045 0.1078 0.1139
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.003 0.0536 0.0716
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.1078 1
Onchocerca volvulus Huntingtin homolog 0.0126 0.4167 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0536 0.0716
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.1078 0.3033
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.1078 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.02 0.6963 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0088 0.2707 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.003 0.0536 0.0716
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.2704 0.5185
Schistosoma mansoni inositol monophosphatase 0.0045 0.1078 0.1078
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.133 0.1406
Mycobacterium tuberculosis Probable dehydrogenase 0.02 0.6963 0.8837
Schistosoma mansoni hypothetical protein 0.0035 0.0715 0.0715
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0789 0.0789
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0222 0.7809 1
Brugia malayi hypothetical protein 0.0026 0.0368 0.0389
Onchocerca volvulus Huntingtin homolog 0.0126 0.4167 1
Trypanosoma brucei trypanothione reductase 0.0088 0.2707 1
Schistosoma mansoni hypothetical protein 0.0037 0.0789 0.0789
Brugia malayi hypothetical protein 0.0037 0.0789 0.0833
Loa Loa (eye worm) thioredoxin reductase 0.0088 0.2707 0.286
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0536 0.0716
Brugia malayi glutathione reductase 0.0088 0.2707 0.286
Mycobacterium tuberculosis Probable oxidoreductase 0.0222 0.7809 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.133 0.1406
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0088 0.2707 0.2985
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0437 0.0462
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0789 0.1512
Brugia malayi Thioredoxin reductase 0.0088 0.2707 0.286
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.003 0.0536 0.0716
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.1078 1
Toxoplasma gondii thioredoxin reductase 0.0088 0.2707 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.003 0.0536 0.0716
Schistosoma mansoni inositol monophosphatase 0.0045 0.1078 0.1078
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.003 0.0536 0.0716
Echinococcus granulosus muscleblind protein 0.0154 0.5216 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0536 0.0716
Plasmodium falciparum glutathione reductase 0.0088 0.2707 1
Echinococcus granulosus lamin 0.0028 0.0437 0.0838
Echinococcus multilocularis muscleblind protein 0.0154 0.5216 1
Echinococcus multilocularis lamin dm0 0.0028 0.0437 0.0838
Schistosoma mansoni gabp alpha 0.0087 0.2704 0.2704
Echinococcus multilocularis lamin 0.0028 0.0437 0.0838
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0536 0.0716
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.003 0.0536 0.0716
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.2704 0.2857
Brugia malayi intermediate filament protein 0.0028 0.0437 0.0462
Echinococcus multilocularis thioredoxin glutathione reductase 0.0088 0.2727 0.5228
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0222 0.7809 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.003 0.0536 0.0716

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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.

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