Detailed information for compound 1306637

Basic information

Technical information
  • TDR Targets ID: 1306637
  • Name: [N'-[3-[1-[(2S,3S)-1-[4-[4-[4-[(2S)-2-[4-(2-h ydroxyethyl)triazol-1-yl]-3-methylbutanoyl]pi perazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)e thoxy]ethylamino]-1,3,5-triazin-2-yl]piperazi n-1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-y l]propyl]carbamimidoyl]azanium chloride
  • MW: 930.542 | Formula: C41H68ClN17O6
  • H donors: 4 H acceptors: 10 LogP: 1.21 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)CCO)C(C)C)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)CCCN=C(N)N)[C@H](CC)C.Cl
  • InChi: 1S/C41H67N17O6.ClH/c1-6-22-62-24-26-64-27-25-63-23-12-45-39-46-40(55-17-13-53(14-18-55)36(60)34(30(3)4)57-29-33(10-21-59)50-51-57)48-41(47-39)56-19-15-54(16-20-56)37(61)35(31(5)7-2)58-28-32(49-52-58)9-8-11-44-38(42)43;/h1,28-31,34-35,59H,7-27H2,2-5H3,(H4,42,43,44)(H,45,46,47,48);1H/t31-,34-,35-;/m0./s1
  • InChiKey: KYSYUFLMAIZXDM-UBQGDUDWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [N'-[3-[1-[(1S,2S)-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methyl-butanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-2-methyl-butyl]triazol-4-yl]propyl]carbamimidoyl]ammonium chloride
  • [amino-[3-[1-[(1S,2S)-1-[[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)-1-triazolyl]-3-methyl-1-oxobutyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-oxomethyl]-2-methylbutyl]-4-triazolyl]propylimino]methyl]ammonium chloride
  • [N'-[3-[1-[(1S,2S)-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methyl-butanoyl]piperazin-1-yl]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin-2-yl]piperazine-1-carbonyl]-2-methyl-butyl]triazol-4-yl]propyl]carbamimidoyl]ammonium chloride
  • [N'-[3-[1-[(2S,3S)-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]-3-methyl-butanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxo-pentan-2-yl]-1,2,3-triazol-4-yl]propyl]carbamimidoyl]azanium chloride
  • SMR000127365
  • MLS000560165

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis ap endonuclease, putative 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Theileria parva hypothetical protein 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
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Trypanosoma brucei gambiense apurinic/apyrimidinic 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Schistosoma mansoni ap 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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 brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi apurinic/apyrimidinic 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Echinococcus multilocularis musashi 0.0033 0.0293 0.0293
Trypanosoma brucei clathrin heavy chain, putative 0.0049 0.0779 0.1344
Schistosoma mansoni clathrin heavy chain 0.01 0.2296 0.4241
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Entamoeba histolytica clathrin heavy chain, putative 0.0241 0.6503 1
Trypanosoma cruzi clathrin heavy chain, putative 0.0049 0.0779 0.1344
Leishmania major clathrin heavy chain, putative 0.0217 0.5793 1
Toxoplasma gondii clathrin heavy chain, putative 0.01 0.2296 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5414 1
Schistosoma mansoni lamin 0.0033 0.0293 0.0542
Plasmodium vivax clathrin heavy chain, putative 0.0241 0.6503 1
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Schistosoma mansoni hypothetical protein 0.0205 0.5414 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.097 0.097
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Schistosoma mansoni lamin 0.0033 0.0293 0.0542
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.045 0.045
Echinococcus multilocularis clathrin heavy chain 0.0359 1 1
Echinococcus granulosus geminin 0.0205 0.5414 0.5414
Loa Loa (eye worm) hypothetical protein 0.0032 0.0276 0.0276
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.097 0.097
Trypanosoma brucei clathrin heavy chain 0.0217 0.5793 1
Echinococcus multilocularis lamin 0.0033 0.0293 0.0293
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.097 0.097
Echinococcus granulosus lamin dm0 0.0033 0.0293 0.0293
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0 0.5
Onchocerca volvulus 0.0033 0.0293 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0293 0.0542
Loa Loa (eye worm) hypothetical protein 0.0033 0.0293 0.0293
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0293 0.0293
Trypanosoma brucei clathrin heavy chain, putative 0.0217 0.5793 1
Echinococcus multilocularis lamin dm0 0.0033 0.0293 0.0293
Trichomonas vaginalis clathrin heavy chain, putative 0.0057 0.1012 1
Brugia malayi intermediate filament protein 0.0033 0.0293 0.0293
Trypanosoma cruzi clathrin heavy chain, putative 0.0049 0.0779 0.1344
Entamoeba histolytica clathrin heavy chain, putative 0.0192 0.5048 0.7763
Loa Loa (eye worm) clathrin 0.0359 1 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0293 0.0293
Trypanosoma cruzi clathrin heavy chain, putative 0.0217 0.5793 1
Onchocerca volvulus 0.0033 0.0293 0.5
Trichomonas vaginalis clathrin heavy chain, putative 0.0049 0.0779 0.7698
Giardia lamblia Clathrin heavy chain 0.01 0.2296 1
Schistosoma mansoni clathrin heavy chain 0.01 0.2296 0.4241
Plasmodium falciparum clathrin heavy chain, putative 0.019 0.4986 1
Echinococcus granulosus intermediate filament protein 0.0033 0.0293 0.0293
Schistosoma mansoni hypothetical protein 0.0038 0.045 0.083
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0293 0.0293
Loa Loa (eye worm) hypothetical protein 0.0038 0.045 0.045
Echinococcus granulosus lamin 0.0033 0.0293 0.0293
Entamoeba histolytica clathrin heavy chain, putative 0.0049 0.0779 0.1198
Loa Loa (eye worm) hypothetical protein 0.0055 0.097 0.097
Echinococcus granulosus clathrin heavy chain 0.0359 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Echinococcus multilocularis geminin 0.0205 0.5414 0.5414

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8199 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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