Detailed information for compound 1855481

Basic information

Technical information
  • TDR Targets ID: 1855481
  • Name: 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N -[(5-bromothiophen-2-yl)methylideneamino]acet amide
  • MW: 550.288 | Formula: C17H18Br2N4O3S2
  • H donors: 1 H acceptors: 3 LogP: 3.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)Br)N/N=C/c1ccc(s1)Br
  • InChi: 1S/C17H18Br2N4O3S2/c18-13-1-4-15(5-2-13)28(25,26)23-9-7-22(8-10-23)12-17(24)21-20-11-14-3-6-16(19)27-14/h1-6,11H,7-10,12H2,(H,21,24)/b20-11+
  • InChiKey: LVNRUHHUZSYXMP-RGVLZGJSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(5-bromo-2-thienyl)methyleneamino]acetamide
  • 2-[4-(4-bromophenyl)sulfonyl-1-piperazinyl]-N-[(5-bromo-2-thienyl)methyleneamino]acetamide
  • 2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(5-bromothiophen-2-yl)methylideneamino]ethanamide
  • MLS000591135
  • SMR000218032
  • [4-(4-Bromo-benzenesulfonyl)-piperazin-1-yl]-acetic acid [1-(5-bromo-thiophen-2-yl)-meth-(E)-ylidene]-hydrazide
  • STOCK3S-27670

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.5754 0.6202
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7417 1
Entamoeba histolytica hypothetical protein 0.0043 0.3411 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0216 0.0233
Brugia malayi hypothetical protein 0.0043 0.3411 0.3411
Schistosoma mansoni hypothetical protein 0.0025 0.0821 0.1023
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0512 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0216 0.0291
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.032 0.0344
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0512 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.3803 0.3803
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0512 0.5
Echinococcus granulosus zinc finger protein 0.0024 0.0642 0.0866
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3404 0.4589
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0512 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0512 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.4215 0.4543
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.1143 0.1541
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.5754 0.5754
Toxoplasma gondii exonuclease III APE 0.0023 0.0512 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.0512 0.0639
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0216 0.0269
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0512 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0512 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0512 0.0691
Schistosoma mansoni hypothetical protein 0.0043 0.3411 0.4253
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3091 0.3091
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0216 0.0269
Echinococcus multilocularis zinc finger protein 0.0024 0.0642 0.0866
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0512 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.3411 0.4253
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0821 0.0884
Loa Loa (eye worm) hypothetical protein 0.0085 0.9278 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.5754 0.6202
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0512 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7417 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0216 0.0269
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0512 0.0512
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0512 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.3411 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.4538 0.4891
Entamoeba histolytica hypothetical protein 0.0043 0.3411 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0512 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0512 0.0552
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0216 0.0291
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0512 0.5
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0216 0.0291
Entamoeba histolytica hypothetical protein 0.0043 0.3411 1
Schistosoma mansoni hypothetical protein 0.0041 0.3091 0.3853
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.1143 0.1425
Schistosoma mansoni zinc finger protein 0.0024 0.0642 0.08
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.3411 0.4599
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0512 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.3815 0.4112
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0512 0.0691
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.5754 0.5754
Schistosoma mansoni ap endonuclease 0.0023 0.0512 0.0639
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3404 0.4589
Brugia malayi PHD-finger family protein 0.003 0.1543 0.1543
Schistosoma mansoni bromodomain containing protein 0.0076 0.8021 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0216 0.0269
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.1143 0.1541
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0216 0.0291
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.3411 0.4599
Loa Loa (eye worm) hypothetical protein 0.0041 0.3091 0.3331

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 43 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544] ChEMBL. No reference
Potency (functional) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.7865 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) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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