Detailed information for compound 1459574

Basic information

Technical information
  • TDR Targets ID: 1459574
  • Name: N-[[1-(2,3-dihydro-1,4-benzodioxine-7-carbony l)piperidin-3-yl]methyl]thiophene-2-sulfonami de
  • MW: 422.518 | Formula: C19H22N2O5S2
  • H donors: 1 H acceptors: 3 LogP: 2.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)OCCO2)N1CCCC(C1)CNS(=O)(=O)c1cccs1
  • InChi: 1S/C19H22N2O5S2/c22-19(15-5-6-16-17(11-15)26-9-8-25-16)21-7-1-3-14(13-21)12-20-28(23,24)18-4-2-10-27-18/h2,4-6,10-11,14,20H,1,3,7-9,12-13H2
  • InChiKey: YMGRSDXZDYWXMN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[1-(2,3-dihydro-1,4-benzodioxine-7-carbonyl)-3-piperidyl]methyl]thiophene-2-sulfonamide
  • N-[[1-(2,3-dihydro-1,4-benzodioxin-7-yl-oxomethyl)-3-piperidinyl]methyl]-2-thiophenesulfonamide
  • N-[[1-(2,3-dihydro-1,4-benzodioxin-7-ylcarbonyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
  • MLS000693766
  • N-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
  • SMR000319716

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 ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans aldehyde dehydrogenase 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 donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative 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
Mycobacterium ulcerans 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
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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 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 Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase 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 mansoni 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0573 0.0927
Trypanosoma brucei monoglyceride lipase, putative 0.0751 0.6179 1
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0.1308 0.2116
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0146 0.1177 0.1905
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0044 0.0333 0.0333
Mycobacterium ulcerans hypothetical protein 0.0751 0.6179 1
Echinococcus granulosus transient receptor potential cation channel 0.018 0.1457 0.1457
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0146 0.1177 1
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0044 0.0333 0.0539
Trypanosoma brucei lipase domain protein, putative 0.0162 0.1308 0.2116
Schistosoma mansoni family S9 unassigned peptidase (S09 family) 0.0044 0.0333 0.0333
Mycobacterium ulcerans amidase 0.0146 0.1177 0.1905
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0146 0.1177 0.1177
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1214 1 1
Leishmania major hypothetical protein, conserved 0.0146 0.1177 0.1905
Mycobacterium ulcerans amidase 0.0146 0.1177 0.1905
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0044 0.0333 0.0539
Echinococcus granulosus monoacylglycerol lipase abhd12 0.0044 0.0333 0.0333
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0044 0.0333 0.0539
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0146 0.1177 0.1905
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1214 1 1
Leishmania major monoglyceride lipase, putative 0.0751 0.6179 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0751 0.6179 1
Mycobacterium ulcerans hydrolase 0.0044 0.0333 0.0539
Trichomonas vaginalis conserved hypothetical protein 0.0751 0.6179 1
Plasmodium vivax PST-A protein 0.0751 0.6179 1
Leishmania major hypothetical protein, conserved 0.0044 0.0333 0.0539
Mycobacterium ulcerans amidase 0.0146 0.1177 0.1905
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0146 0.1177 0.1177
Leishmania major hypothetical protein, conserved 0.0044 0.0333 0.0539
Mycobacterium tuberculosis Possible lysophospholipase 0.0751 0.6179 1
Toxoplasma gondii peptidase S15, putative 0.0044 0.0333 0.5809
Schistosoma mansoni peptidase 0.0044 0.0333 0.0333
Entamoeba histolytica hypothetical protein 0.0044 0.0333 0.0539
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0044 0.0333 0.0539
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0044 0.0333 0.0539
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0146 0.1177 0.1177
Echinococcus granulosus Phospholipase carboxylesterase 0.0044 0.0333 0.0333
Echinococcus granulosus fatty acid amide hydrolase 1 0.1214 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0333 0.0539
Echinococcus multilocularis ankyrin repeat protein 0.018 0.1457 0.1457
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0333 0.0539
Echinococcus granulosus ankyrin repeat protein 0.018 0.1457 0.1457
Mycobacterium ulcerans amidase 0.0146 0.1177 0.1905
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0751 0.6179 1
Mycobacterium ulcerans peptide amidase, GatA 0.0146 0.1177 0.1905
Plasmodium falciparum lysophospholipase, putative 0.0751 0.6179 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0573 0.0573
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0162 0.1308 0.1308
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0162 0.1308 0.1308
Leishmania major hypothetical protein, conserved 0.0162 0.1308 0.2116
Trypanosoma brucei Serine peptidase, Clan SC, Family S09X 0.0044 0.0333 0.0539
Mycobacterium ulcerans hypothetical protein 0.0044 0.0333 0.0539
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0044 0.0333 0.0539
Brugia malayi Amidase family protein 0.0146 0.1177 0.1177
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0573 0.0927
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0333 0.0539
Toxoplasma gondii esterase/lipase/thioesterase domain-containing protein 0.0044 0.0333 0.5809
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0751 0.6179 1
Schistosoma mansoni fatty-acid amide hydrolase 0.1214 1 1
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0044 0.0333 0.0539
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0146 0.1177 0.1444
Echinococcus multilocularis monoacylglycerol lipase abhd12 0.0044 0.0333 0.0333
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0751 0.6179 1
Brugia malayi putative amidase 0.0146 0.1177 0.1177
Schistosoma mansoni amidase 0.1214 1 1
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0146 0.1177 0.1905
Toxoplasma gondii hypothetical protein 0.0044 0.0333 0.5809
Loa Loa (eye worm) amidase 0.0146 0.1177 0.1177
Trypanosoma brucei lipase domain protein, putative 0.0162 0.1308 0.2116
Brugia malayi Lipase family protein 0.0162 0.1308 0.1308
Echinococcus granulosus fatty acid amide hydrolase 1 0.1214 1 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0146 0.1177 0.1905
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0573 0.0573
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0573 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0333 0.0333
Mycobacterium ulcerans hypothetical protein 0.0044 0.0333 0.0539
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0333 0.0539
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0333 0.0539
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0751 0.6179 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0333 0.0333
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0573 0.0927
Plasmodium falciparum lysophospholipase, putative 0.0751 0.6179 1
Echinococcus multilocularis abhydrolase domain containing 3 0.0044 0.0333 0.0333
Mycobacterium tuberculosis Conserved hypothetical protein 0.0044 0.0333 0.0539
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0146 0.1177 0.1905
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0044 0.0333 0.0539
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0044 0.0333 0.0539
Trypanosoma brucei monoglyceride lipase, putative 0.0751 0.6179 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0573 0.0927
Toxoplasma gondii hypothetical protein 0.0044 0.0333 0.5809
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0751 0.6179 1
Toxoplasma gondii phospholipase/carboxylesterase 0.0044 0.0333 0.5809
Mycobacterium ulcerans amidase 0.0146 0.1177 0.1905
Schistosoma mansoni fatty-acid amide hydrolase 0.0146 0.1177 0.1177
Toxoplasma gondii hypothetical protein 0.0044 0.0333 0.5809
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0044 0.0333 0.0539
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0751 0.6179 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.018 0.1457 0.1457
Loa Loa (eye worm) amidase 0.0146 0.1177 0.1177
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0146 0.1177 0.1177
Loa Loa (eye worm) lipase 0.0162 0.1308 0.1308
Echinococcus granulosus abhydrolase domain containing 3 0.0044 0.0333 0.0333
Loa Loa (eye worm) hypothetical protein 0.0044 0.0333 0.0333
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0044 0.0333 0.0539
Loa Loa (eye worm) hypothetical protein 0.0044 0.0333 0.0333
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0146 0.1177 0.1905
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0146 0.1177 0.1905
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0333 0.0539
Echinococcus multilocularis transient receptor potential cation channel 0.018 0.1459 0.1459
Giardia lamblia Cgi67 serine protease precursor-like protein 0.0044 0.0333 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0573 0.0573
Entamoeba histolytica hypothetical protein 0.0044 0.0333 0.0539
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0044 0.0333 0.0539
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0333 0.0539
Brugia malayi MGC83647 protein 0.0044 0.0333 0.0333
Trichomonas vaginalis conserved hypothetical protein 0.0751 0.6179 1
Trypanosoma brucei Alpha/beta hydrolase family, putative 0.0044 0.0333 0.0539
Trypanosoma cruzi serine peptidase, putative 0.0044 0.0333 0.0539
Loa Loa (eye worm) hypothetical protein 0.0044 0.0333 0.0333
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase 0.0044 0.0333 0.0539
Echinococcus multilocularis Phospholipase carboxylesterase 0.0044 0.0333 0.0333
Trypanosoma cruzi monoglyceride lipase, putative 0.0751 0.6179 1
Trypanosoma cruzi amidase, putative 0.0146 0.1177 0.1905
Leishmania major Bem46-like serine peptidase,Serine peptidase, Clan SC, Family S09X 0.0044 0.0333 0.0539
Loa Loa (eye worm) hypothetical protein 0.1214 1 1
Toxoplasma gondii hypothetical protein 0.0044 0.0333 0.5809
Toxoplasma gondii protein c14orf29, putative 0.0044 0.0333 0.5809
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0751 0.6179 1
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0146 0.1177 0.1444
Trypanosoma cruzi Serine peptidase, Clan SC, Family S09X, putative 0.0044 0.0333 0.0539
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0573 0.0927
Onchocerca volvulus 0.0162 0.1308 1
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0146 0.1177 0.1905
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0146 0.1177 1
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0044 0.0333 0.5809
Trichomonas vaginalis lipase containing protein, putative 0.0162 0.1308 0.2116
Plasmodium falciparum lysophospholipase, putative 0.0751 0.6179 1
Entamoeba histolytica ;Alias 0.0044 0.0333 0.0539
Echinococcus granulosus abhydrolase domain containing protein 13 0.0044 0.0333 0.0333
Trypanosoma cruzi Alpha/beta hydrolase family, putative 0.0044 0.0333 0.0539
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0044 0.0333 0.5809
Brugia malayi MGC79044 protein 0.0044 0.0333 0.0333
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0333 0.0539
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0.1308 0.2116
Plasmodium falciparum esterase, putative 0.0751 0.6179 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0573 0.0573
Trypanosoma cruzi hydrolase, alpha/beta fold family, putative 0.0044 0.0333 0.0539
Echinococcus granulosus fatty acid amide hydrolase 1 0.0146 0.1177 0.1177
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0146 0.1177 0.1905
Brugia malayi Protein C20orf22 0.0044 0.0333 0.0333
Brugia malayi Amidase family protein 0.0146 0.1177 0.1177
Trichomonas vaginalis lipase containing protein, putative 0.0162 0.1308 0.2116
Toxoplasma gondii phospholipase 0.0044 0.0333 0.5809
Trypanosoma cruzi amidase, putative 0.0146 0.1177 0.1905
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0751 0.6179 1
Trypanosoma cruzi serine peptidase, putative 0.0044 0.0333 0.0539
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0333 0.0539
Mycobacterium ulcerans lysophospholipase 0.0751 0.6179 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0146 0.1177 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 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) 14.1254 uM PubChem BioAssay. Inhibitors of USP1/UAF1: 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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