Detailed information for compound 1430424

Basic information

Technical information
  • TDR Targets ID: 1430424
  • Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothio phen-2-yl)sulfonylpiperazine
  • MW: 445.351 | Formula: C16H17BrN2O4S2
  • H donors: 0 H acceptors: 2 LogP: 3.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(s1)S(=O)(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C16H17BrN2O4S2/c17-15-3-4-16(24-15)25(20,21)19-7-5-18(6-8-19)10-12-1-2-13-14(9-12)23-11-22-13/h1-4,9H,5-8,10-11H2
  • InChiKey: LLEWJCQJNRCKQA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-bromo-2-thienyl)sulfonyl]piperazine
  • 1-(1,3-benzodioxol-5-ylmethyl)-4-(5-bromothiophen-2-yl)sulfonyl-piperazine
  • 1-Benzo[1,3]dioxol-5-ylmethyl-4-(5-bromo-thiophene-2-sulfonyl)-piperazine
  • MLS000551610
  • SMR000145535
  • STOCK4S-11880
  • Oprea1_326238

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni inositol monophosphatase 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
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative 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
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative 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
Neospora caninum hypothetical protein 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 braziliensis 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
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 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
Echinococcus granulosus inositol monophosphatase 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
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani myo-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
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni inositol monophosphatase 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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) inositol-1 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 major 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
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 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
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 307 aa 22.5 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.004 0 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0085 0.5
Brugia malayi Hint module family protein 0.016 0.2187 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0085 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0278 0.0276
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0.0085 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0278 0.0334
Schistosoma mansoni hypothetical protein 0.0205 0.2995 0.4156
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0085 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0278 0.0276
Loa Loa (eye worm) hypothetical protein 0.016 0.2187 0.3636
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0085 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0085 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0278 0.0195
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.004 0 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0.0085 0.5
Echinococcus granulosus smoothened 0.037 0.6007 0.5972
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0278 0.0276
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0.0085 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0278 0.092
Echinococcus multilocularis hedgehog 0.059 1 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0085 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.0085 0.5
Loa Loa (eye worm) hypothetical protein 0.016 0.2187 0.3636
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0278 0.0195
Loa Loa (eye worm) hypothetical protein 0.0363 0.5867 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0278 0.0195
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.0085 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0278 0.0195
Echinococcus multilocularis geminin 0.0205 0.2995 0.2935
Brugia malayi Hint module family protein 0.016 0.2187 1
Schistosoma mansoni hypothetical protein 0.043 0.7087 1
Echinococcus granulosus geminin 0.0205 0.2995 0.2935
Schistosoma mansoni hypothetical protein 0.0205 0.2995 0.4156
Echinococcus multilocularis smoothened 0.037 0.6007 0.5972

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 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) 3.9811 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) 8.9125 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] 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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