Detailed information for compound 1359265

Basic information

Technical information
  • TDR Targets ID: 1359265
  • Name: (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-2 -hydroxyethyl)triazol-1-yl]hexanoyl]piperazin -1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]e thylamino]-1,3,5-triazin-2-yl]piperazin-1-yl] -4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triaz ol-1-yl]-5-oxopentanoic acid hydrochloride
  • MW: 1026.58 | Formula: C45H68ClN17O9
  • H donors: 7 H acceptors: 13 LogP: -4.05 Rotable bonds: 31
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)C(Cc1ccc(cc1)O)N)CCC(=O)O)n1nnc(c1)C(CO)N.Cl
  • InChi: 1S/C45H67N17O9.ClH/c1-2-22-69-24-26-71-27-25-70-23-13-49-43-50-44(59-18-14-57(15-19-59)41(67)38(5-3-4-12-46)61-30-37(54-56-61)35(48)31-63)52-45(51-43)60-20-16-58(17-21-60)42(68)39(10-11-40(65)66)62-29-36(53-55-62)34(47)28-32-6-8-33(64)9-7-32;/h1,6-9,29-30,34-35,38-39,63-64H,3-5,10-28,31,46-48H2,(H,65,66)(H,49,50,51,52);1H/t34?,35?,38-,39-;/m0./s1
  • InChiKey: ZAFOMOFGHNSOJA-JAEVEGGHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-2-hydroxy-ethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-oxo-pentanoic acid hydrochloride
  • (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-2-hydroxyethyl)-1-triazolyl]-1-oxohexyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]-1-triazolyl]-5-oxopentanoic acid hydrochloride
  • (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-2-hydroxy-ethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-5-keto-valeric acid hydrochloride
  • (4S)-5-[4-[4-[4-[(2S)-6-amino-2-[4-(1-amino-2-hydroxy-ethyl)-1,2,3-triazol-1-yl]hexanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-4-[4-[1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,3-triazol-1-yl]-5-oxo-pentanoic acid hydrochloride
  • MLS000562842
  • SMR000391137
  • YE-SK

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum glutathione reductase, putative Thioredoxin glutathione reductase   598 aa 532 aa 34.6 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 521 aa 21.5 %
Onchocerca volvulus Thioredoxin glutathione reductase   598 aa 533 aa 50.8 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin glutathione reductase   598 aa 537 aa 24.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 538 aa 25.3 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin glutathione reductase   598 aa 513 aa 25.0 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin glutathione reductase   598 aa 555 aa 33.5 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin glutathione reductase   598 aa 512 aa 28.3 %
Neospora caninum hypothetical protein Thioredoxin glutathione reductase   598 aa 485 aa 30.5 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin glutathione reductase   598 aa 518 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.3638 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.104 0.499
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0607 0.2743
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.2986
Schistosoma mansoni zinc finger protein 0.0024 0.0193 0.0404
Plasmodium falciparum glutathione reductase 0.0046 0.1017 0.5
Echinococcus multilocularis zinc finger protein 0.0024 0.0193 0.0592
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.4427
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.3204 0.8342
Loa Loa (eye worm) hypothetical protein 0.0052 0.1234 0.1312
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0241 0.0156
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.3204 0.8342
Brugia malayi Thioredoxin reductase 0.0046 0.1017 0.0705
Loa Loa (eye worm) hypothetical protein 0.0049 0.1148 0.1211
Loa Loa (eye worm) glutathione reductase 0.0046 0.1017 0.1059
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0657 0.1375
Schistosoma mansoni bromodomain containing protein 0.0076 0.2165 0.4533
Schistosoma mansoni hypothetical protein 0.0025 0.0241 0.0504
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8702 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.1017 0.1059
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.104 0.499
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0327 0.1287
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0327 0.0684
Loa Loa (eye worm) hypothetical protein 0.0057 0.1426 0.1535
Brugia malayi glutathione reductase 0.0046 0.1017 0.0705
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.1017 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.3638 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1426 0.7
Plasmodium falciparum thioredoxin reductase 0.0046 0.1017 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.2694 0.2734
Loa Loa (eye worm) hypothetical protein 0.0046 0.1041 0.1087
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.3638 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2004 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.3638 1
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Mycobacterium tuberculosis Probable reductase 0.0104 0.3204 0.8342
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.1017 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8702 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1426 0.7
Echinococcus granulosus zinc finger protein 0.0024 0.0193 0.0592
Plasmodium vivax glutathione reductase, putative 0.0046 0.1017 1
Leishmania major trypanothione reductase 0.0046 0.1017 1
Brugia malayi Bromodomain containing protein 0.0046 0.1038 0.0731
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.3204 0.8342
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.4427
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.3204 0.8342
Loa Loa (eye worm) hypothetical protein 0.0085 0.2501 0.2786
Toxoplasma gondii thioredoxin reductase 0.0046 0.1017 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.0166
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0657 0.1375
Trypanosoma brucei trypanothione reductase 0.0046 0.1017 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0327 0.1287
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0657 0.3001
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.0166
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.3204 0.8342
Brugia malayi Pre-SET motif family protein 0.0036 0.0657 0.027
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2004 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.2986

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 5.8584 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) 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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