Detailed information for compound 1876794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 280.386 | Formula: C14H20N2O2S
  • H donors: 0 H acceptors: 2 LogP: 2.34 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C(=N\S(=O)(=O)c1ccc(cc1)C)/N1CCCCC1
  • InChi: 1S/C14H20N2O2S/c1-12-6-8-14(9-7-12)19(17,18)15-13(2)16-10-4-3-5-11-16/h6-9H,3-5,10-11H2,1-2H3/b15-13+
  • InChiKey: RESSYQALSCBLIC-FYWRMAATSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative 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
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni ap endonuclease 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, 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) exodeoxyribonuclease III family 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
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 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
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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 granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis ap 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
Neospora caninum hypothetical protein 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
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi exodeoxyribonuclease III family protein 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein 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
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.2241 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0022 0.2104 0.1805
Trichomonas vaginalis chromobox protein, putative 0.0014 0.1111 0.0775
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.1111 0.0775
Onchocerca volvulus 0.0015 0.1207 0.0205
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0022 0.2104 0.1805
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0016 0.1361 0.0944
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0015 0.1207 0.1207
Loa Loa (eye worm) hypothetical protein 0.0014 0.1111 0.0414
Schistosoma mansoni chromobox protein 0.0084 1 1
Echinococcus granulosus chromobox protein 1 0.0084 1 1
Echinococcus multilocularis cpg binding protein 0.0037 0.4003 0.3713
Brugia malayi Valyl-tRNA synthetase 0.0014 0.1111 0.0432
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2241 0.1947
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0014 0.1111 0.1111
Trichomonas vaginalis chromobox protein, putative 0.0051 0.5782 0.5622
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.5329 0.5153
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0022 0.2104 0.1805
Toxoplasma gondii exonuclease III APE 0.0023 0.2241 0.1722
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0018 0.1644 0.1328
Echinococcus multilocularis Chromo domain 0.0014 0.1111 0.0683
Brugia malayi Type III restriction enzyme, res subunit family protein 0.0014 0.1111 0.0432
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0727 0.028
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2241 1
Schistosoma mansoni cpg binding protein 0.0035 0.3753 0.3753
Brugia malayi chromobox protein homolog 3 0.0047 0.5329 0.4973
Trichomonas vaginalis chromobox protein, putative 0.0084 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.2241 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.2241 0.1866
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.5782 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.2241 0.1947
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.1111 0.0775
Onchocerca volvulus 0.0035 0.3753 0.5656
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0014 0.1111 0.0775
Echinococcus granulosus cpg binding protein 0.0037 0.4003 0.3713
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.5329 0.5153
Loa Loa (eye worm) hypothetical protein 0.0014 0.1111 0.0414
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.2241 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.1111 0.0414
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.2241 0.1648
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0014 0.1111 0.0775
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0016 0.1361 0.1361
Schistosoma mansoni chromobox protein 0.0014 0.1111 0.1111
Loa Loa (eye worm) hypothetical protein 0.0014 0.1111 0.0414
Loa Loa (eye worm) hypothetical protein 0.0047 0.5329 0.4963
Trichomonas vaginalis chromobox protein, putative 0.0014 0.1111 0.0775
Trichomonas vaginalis chromobox protein, putative 0.0051 0.5782 0.5622
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0022 0.2104 0.1805
Echinococcus multilocularis chromobox protein 1 0.0084 1 1
Schistosoma mansoni hypothetical protein 0.0014 0.1111 0.1111
Trichomonas vaginalis chromobox protein, putative 0.0084 1 1
Schistosoma mansoni ap endonuclease 0.0023 0.2241 0.2241
Brugia malayi Protein cec-1. 0.0014 0.1111 0.0432
Loa Loa (eye worm) helicase 0.0014 0.1111 0.0414
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.2241 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0022 0.2104 0.1805
Loa Loa (eye worm) hypothetical protein 0.0037 0.4042 0.3575
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0022 0.2104 0.1805
Schistosoma mansoni cpg binding protein 0.0037 0.4003 0.4003
Schistosoma mansoni cpg binding protein 0.0037 0.4003 0.4003
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.1111 0.0775
Loa Loa (eye worm) hypothetical protein 0.0014 0.1111 0.0414
Loa Loa (eye worm) heterochromatin protein 1 0.0084 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.3753 0.3263
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.7672 1
Echinococcus multilocularis chromobox protein 1 0.0084 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0727 0.028
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.1111 0.0775
Echinococcus multilocularis chromobox protein 2 0.0014 0.1111 0.0683
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0022 0.2104 0.1805
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.5329 0.9031
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0022 0.2104 0.1805
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.2241 0.5
Schistosoma mansoni chromobox protein-related (chromobox 1) (heterochromatin 1) 0.0014 0.1111 0.1111
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.2241 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.2241 0.1632
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.046 0.046
Loa Loa (eye worm) hypothetical protein 0.0014 0.1111 0.0414
Echinococcus granulosus Chromobox protein 3 0.0014 0.1111 0.0683
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.2241 0.5
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0014 0.1111 0.1111
Echinococcus granulosus Chromo domain 0.0014 0.1111 0.0683
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0017 0.1571 0.1253
Echinococcus multilocularis Chromobox protein 3 0.0014 0.1111 0.0683
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0014 0.1111 0.0775
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.359 0.3348
Trichomonas vaginalis chromobox protein, putative 0.0014 0.1111 0.0775
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.2241 0.5
Schistosoma mansoni chromobox protein 0.0014 0.1111 0.1111
Onchocerca volvulus 0.0037 0.4042 0.6276
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.1111 0.0775
Loa Loa (eye worm) CHromoDomain protein family member 0.0016 0.1361 0.0684
Trichomonas vaginalis conserved hypothetical protein 0.0018 0.1644 0.1328
Loa Loa (eye worm) hypothetical protein 0.0014 0.1111 0.0414
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.1111 0.0775
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.1111 0.0775
Echinococcus granulosus chromobox protein 1 0.0084 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.359 0.3348
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.1111 0.0775
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.2241 0.1866
Echinococcus granulosus chromobox protein 2 0.0014 0.1111 0.0683
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.8664 0.8664
Schistosoma mansoni chromobox protein 0.0084 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.2241 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.2241 0.5
Brugia malayi Associated with TFs and helicases family protein 0.0014 0.1111 0.0432
Trichomonas vaginalis Heterochromatin protein, putative 0.0014 0.1111 0.0775
Brugia malayi hypothetical protein 0.0014 0.1111 0.0432
Brugia malayi M-phase phosphoprotein, mpp8 0.0014 0.1111 0.0432
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0016 0.1361 0.0944
Brugia malayi SET domain containing protein 0.0015 0.1207 0.0535
Schistosoma mansoni ap endonuclease 0.0023 0.2241 0.2241
Echinococcus multilocularis chromodomain helicase DNA binding protein 1 0.0014 0.1111 0.0683
Trichomonas vaginalis hypothetical protein 0.0014 0.1111 0.0775
Echinococcus granulosus chromodomain helicase DNA binding protein 1 0.0014 0.1111 0.0683
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.2241 1
Brugia malayi CHD4 protein 0.0016 0.1361 0.0701
Brugia malayi CXXC zinc finger family protein 0.0035 0.3753 0.3275

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 11.6891 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) 25.1189 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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