Detailed information for compound 1392973

Basic information

Technical information
  • TDR Targets ID: 1392973
  • Name: MLS000090463
  • MW: 432.52 | Formula: C18H20N6O3S2
  • H donors: 1 H acceptors: 6 LogP: 1.04 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccccn1)CCNS(=O)(=O)c1cccc2c1nsn2
  • InChi: 1S/C18H20N6O3S2/c25-17(24-12-10-23(11-13-24)16-6-1-2-8-19-16)7-9-20-29(26,27)15-5-3-4-14-18(15)22-28-21-14/h1-6,8,20H,7,9-13H2
  • InChiKey: PAUICUBCWHEEDI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-keto-3-[4-(2-pyridyl)piperazin-1-yl]propyl]piazthiole-4-sulfonamide
  • N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-7-sulfonamide
  • N-[3-oxo-3-[4-(2-pyridyl)piperazin-1-yl]propyl]-2,1,3-benzothiadiazole-7-sulfonamide
  • N-[3-oxo-3-[4-(2-pyridyl)-1-piperazinyl]propyl]-2,1,3-benzothiadiazole-7-sulfonamide
  • N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
  • SMR000025073

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens cholinergic receptor, muscarinic 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 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
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium ulcerans extragenic suppressor protein SuhB 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
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, 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 mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 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
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
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
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni inositol monophosphatase 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
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis myo inositol monophosphatase, putative 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
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, 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
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 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
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Neospora caninum hypothetical protein 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 inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
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 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
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 307 aa 22.5 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
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 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum kinesin-5 0.0165 0.1267 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.045 0.3551
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.0316 0.0316
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.045 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.0316 0.0363
Echinococcus multilocularis muscleblind protein 1 0.018 0.139 0.139
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.045 0.045
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0316 0.7022
Brugia malayi MAP kinase sur-1 0.0062 0.045 0.3236
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.045 0.045
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0316 0.7022
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.045 0.045
Loa Loa (eye worm) kinesin-like protein KLP2 0.0165 0.1267 0.9113
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0316 0.7022
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.045 1
Entamoeba histolytica kinesin, putative 0.0165 0.1267 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0.0279 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.045 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0316 0.7022
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.045 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0316 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.045 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0316 0.7022
Echinococcus multilocularis kinesin family 1 0.1269 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.045 1
Onchocerca volvulus Inositol monophosphatase 3 homolog 0.0005 0 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0316 0.7022
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.045 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.045 1
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.045 0.045
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.0316 0.0316
Trypanosoma brucei protein kinase, putative 0.0062 0.045 1
Schistosoma mansoni inositol monophosphatase 0.0045 0.0316 0.0363
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.045 0.3236
Loa Loa (eye worm) hypothetical protein 0.018 0.139 1
Loa Loa (eye worm) inositol-1 0.0045 0.0316 0.2272
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.045 0.0517
Loa Loa (eye worm) hypothetical protein 0.018 0.139 1
Brugia malayi Inositol-1 0.0045 0.0316 0.2272
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.045 0.3551
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.045 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.0316 0.2493
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0316 0.2493
Brugia malayi Kinesin motor domain containing protein 0.0165 0.1267 0.9113
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.045 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0165 0.1267 1
Schistosoma mansoni kinesin eg-5 0.0165 0.1267 0.1457
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.0316 0.7022
Plasmodium vivax kinesin-5 0.0165 0.1267 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.0316 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.045 1
Chlamydia trachomatis 3'(2'),5'-bisphosphate nucleotidase CysQ 0.0005 0 0.5
Giardia lamblia Kinesin-5 0.0165 0.1267 1
Echinococcus granulosus muscleblind protein 0.018 0.139 0.139
Echinococcus multilocularis muscleblind protein 0.018 0.139 0.139
Schistosoma mansoni hypothetical protein 0.1104 0.8696 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0.0279 1
Brugia malayi Muscleblind-like protein 0.018 0.139 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay ChEMBL. 22197142
Potency (functional) = 0.0501 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.2589 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 (binding) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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

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

1 literature reference was collected for this gene.

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