Detailed information for compound 1543413

Basic information

Technical information
  • TDR Targets ID: 1543413
  • Name: 4-(3-bromophenyl)sulfonyl-N-(oxolan-2-ylmethy l)piperazine-1-carbothioamide
  • MW: 448.398 | Formula: C16H22BrN3O3S2
  • H donors: 1 H acceptors: 2 LogP: 1.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)S(=O)(=O)N1CCN(CC1)C(=S)NCC1CCCO1
  • InChi: 1S/C16H22BrN3O3S2/c17-13-3-1-5-15(11-13)25(21,22)20-8-6-19(7-9-20)16(24)18-12-14-4-2-10-23-14/h1,3,5,11,14H,2,4,6-10,12H2,(H,18,24)
  • InChiKey: QLXWEBWSTIXZBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(3-bromophenyl)sulfonyl-N-(tetrahydrofuran-2-ylmethyl)piperazine-1-carbothioamide
  • 4-(3-bromophenyl)sulfonyl-N-(2-tetrahydrofuranylmethyl)-1-piperazinecarbothioamide
  • 4-(3-bromophenyl)sulfonyl-N-(tetrahydrofurfuryl)piperazine-1-carbothioamide

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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0806 0.0806
Echinococcus granulosus tyrosine protein kinase Src42A 0.0007 0.0017 0.0041
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0007 0.0017 0.0041
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.076 0.1899
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0112 0.0279
Loa Loa (eye worm) SRC-1 0.0007 0.0017 0.0017
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Loa Loa (eye worm) vab-3 0.001 0.0077 0.0077
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0806 0.2015
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0007 0.0017 0.0041
Echinococcus granulosus Aminotransferase class III 0.0044 0.076 0.1899
Echinococcus granulosus tyrosine protein kinase Lyn 0.0007 0.0017 0.0041
Echinococcus multilocularis Aminotransferase class III 0.0044 0.076 0.1899
Schistosoma mansoni paired box protein pax-6 0.001 0.0077 0.0196
Loa Loa (eye worm) hypothetical protein 0.001 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0011 0.0112 0.0283
Loa Loa (eye worm) paired box protein 0.001 0.0077 0.0077
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0806 0.2045
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0044 0.076 0.1927
Loa Loa (eye worm) pax transcription factor protein 2 0.0505 1 1
Echinococcus multilocularis paired box protein pax 6 0.001 0.0077 0.0193
Echinococcus granulosus paired box protein pax 6 0.001 0.0077 0.0193
Loa Loa (eye worm) hypothetical protein 0.001 0.0077 0.0077
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0007 0.0017 0.0041
Echinococcus granulosus c src tyrosine kinase 0.0007 0.0017 0.0041
Schistosoma mansoni paired box protein pax-1-related 0.001 0.0077 0.0196
Loa Loa (eye worm) hypothetical protein 0.0078 0.1446 0.1446
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0044 0.076 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0308 0.6047 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0077 0.0077
Brugia malayi hypothetical protein 0.0025 0.0392 0.0392
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0007 0.0017 0.0041
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0206 0.4001 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0044 0.076 0.5
Echinococcus multilocularis paired box protein pax 6 0.001 0.0077 0.0193
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Brugia malayi vab-3 gene. 0.001 0.0077 0.0077
Echinococcus granulosus tyrosine protein kinase Src64B 0.0007 0.0017 0.0041
Plasmodium falciparum ornithine aminotransferase 0.0044 0.076 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0806 0.2015
Echinococcus granulosus tyrosine protein kinase ABL1 0.0206 0.4001 1
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Schistosoma mansoni tyrosine kinase 0.0203 0.3942 1
Brugia malayi 'Paired box' domain containing protein 0.001 0.0077 0.0077
Echinococcus multilocularis paired box protein pax 1 0.001 0.0077 0.0193
Echinococcus multilocularis c src tyrosine kinase 0.0007 0.0017 0.0041
Brugia malayi SRC-1 0.0007 0.0017 0.0017
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0806 0.0806
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0007 0.0017 0.0041
Plasmodium vivax ornithine aminotransferase, putative 0.0044 0.076 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0084 0.1562 0.1562
Mycobacterium tuberculosis Probable aminotransferase 0.0308 0.6047 1
Brugia malayi paired box protein 0.001 0.0077 0.0077
Mycobacterium ulcerans hypothetical protein 0.0308 0.6047 1
Echinococcus granulosus ornithine aminotransferase 0.0044 0.076 0.1899
Brugia malayi Tyrosine-protein kinase abl-1 0.0125 0.238 0.238
Brugia malayi 'Paired box' domain containing protein 0.001 0.0077 0.0077
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0007 0.0017 0.0041
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0806 0.2045
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0007 0.0017 0.0042
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0007 0.0017 0.0041
Loa Loa (eye worm) TK/ABL protein kinase 0.0206 0.4001 0.4001
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Echinococcus granulosus paired box gene 3/7 (eyeless, eyegone, twin of eyeless) 0.001 0.0077 0.0193
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0392 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0806 0.2015
Leishmania major hypothetical protein, conserved 0.0025 0.0392 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0044 0.076 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0392 0.5
Brugia malayi hypothetical protein 0.0016 0.0212 0.0212
Echinococcus multilocularis tyrosine protein kinase Abl 0.0084 0.1562 0.3904
Echinococcus granulosus paired box protein pax 1 0.001 0.0077 0.0193
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0112 0.0279
Schistosoma mansoni tyrosine kinase 0.0007 0.0017 0.0042
Brugia malayi paired box pox-meso protein 0.001 0.0077 0.0077
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0806 0.2015
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0308 0.6047 0.5
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0007 0.0017 0.0041
Loa Loa (eye worm) hypothetical protein 0.001 0.0077 0.0077
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0308 0.6047 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0308 0.6047 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0007 0.0017 0.0041
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0392 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0392 0.0392
Brugia malayi 'Paired box' domain containing protein 0.001 0.0077 0.0077
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0007 0.0017 0.0041
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Brugia malayi Gooseberry protein 0.001 0.0077 0.0077
Echinococcus granulosus tyrosine protein kinase Fyn 0.0007 0.0017 0.0041
Echinococcus granulosus paired box protein pax 6 0.001 0.0077 0.0193
Onchocerca volvulus 0.0505 1 1
Schistosoma mansoni paired box protein pax-6 0.001 0.0077 0.0196
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0806 0.2045
Schistosoma mansoni paired box protein pax-6 0.001 0.0077 0.0196
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0044 0.076 0.076
Echinococcus multilocularis paired box protein pax 6 0.001 0.0077 0.0193
Echinococcus multilocularis ornithine aminotransferase 0.0044 0.076 0.1899

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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