Detailed information for compound 1458027

Basic information

Technical information
  • TDR Targets ID: 1458027
  • Name: (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxyethyl]tri azol-1-yl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-a mino-2-hydroxyethyl]triazol-1-yl]-3-methylpen tanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynox yethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl ]piperazin-1-yl]-3-methylpentan-1-one hydroch loride
  • MW: 919.516 | Formula: C40H67ClN16O7
  • H donors: 5 H acceptors: 11 LogP: -0.66 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)[C@H](CO)N)[C@H](CC)C)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)[C@H](CO)N)[C@H](CC)C.Cl
  • InChi: 1S/C40H66N16O7.ClH/c1-6-18-61-20-22-63-23-21-62-19-9-43-38-44-39(53-14-10-51(11-15-53)36(59)34(28(4)7-2)55-24-32(47-49-55)30(41)26-57)46-40(45-38)54-16-12-52(13-17-54)37(60)35(29(5)8-3)56-25-33(48-50-56)31(42)27-58;/h1,24-25,28-31,34-35,57-58H,7-23,26-27,41-42H2,2-5H3,(H,43,44,45,46);1H/t28-,29-,30-,31-,34-,35-;/m0./s1
  • InChiKey: ACOGNPJCAUNYKJ-ORFYIMQMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]triazol-1-yl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]triazol-1-yl]-3-methyl-pentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-pentan-1-one hydrochloride
  • (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxyethyl]-1-triazolyl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-amino-2-hydroxyethyl]-1-triazolyl]-3-methyl-1-oxopentyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-3-methylpentan-1-one hydrochloride
  • (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]triazol-1-yl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]triazol-1-yl]-3-methyl-pentanoyl]piperazin-1-yl]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin-2-yl]piperazin-1-yl]-3-methyl-pentan-1-one hydrochloride
  • (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]-1,2,3-triazol-1-yl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]-1,2,3-triazol-1-yl]-3-methyl-pentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-pentan-1-one hydrochloride
  • MLS000562615
  • SI-SI
  • SMR000391127

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.5423 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0331 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.5137 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0398 0.0109
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0584 0.0498
Trichomonas vaginalis helicase, putative 0.0008 0.0331 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0346 0.0316
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0078 0.0127
Loa Loa (eye worm) Smad1 0.0008 0.0346 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0331 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0331 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0346 0.0566
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5137 0.8402
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0398 0.0109
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0331 1
Schistosoma mansoni cpg binding protein 0.0037 0.2866 0.4688
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0331 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0398 0.0109
Brugia malayi MH2 domain containing protein 0.0008 0.0346 0.0316
Schistosoma mansoni cpg binding protein 0.0037 0.2866 0.4688
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0331 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0331 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0331 1
Schistosoma mansoni smad 0.0008 0.0346 0.0566
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0331 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0346 0.0566
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5137 0.8402
Brugia malayi MH2 domain containing protein 0.0008 0.0346 0.0316
Schistosoma mansoni smad1 5 8 and 0.0008 0.0346 0.0566
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0331 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.5137 0.5122
Loa Loa (eye worm) RNA binding protein 0.0062 0.5137 0.5122
Echinococcus multilocularis cpg binding protein 0.0037 0.2866 0.526
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5137 0.8402
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0584 0.0498
Brugia malayi CXXC zinc finger family protein 0.0035 0.2692 0.267
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2692 0.267
Brugia malayi MH1 domain containing protein 0.0008 0.0346 0.0316
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0398 0.0109
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5137 0.8402
Brugia malayi RNA binding protein 0.0062 0.5137 0.5122
Brugia malayi Smad1 0.0008 0.0346 0.0316
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0331 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0331 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0584 0.0556
Schistosoma mansoni Smad4 0.0008 0.0346 0.0566
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0331 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0331 1
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0572 0.0544
Onchocerca volvulus 0.0035 0.2692 0.5
Brugia malayi MH1 domain containing protein 0.0008 0.0346 0.0316
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0398 0.0651
Echinococcus granulosus tar DNA binding protein 0.0062 0.5137 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0331 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.5137 0.8402
Echinococcus granulosus cpg binding protein 0.0037 0.2866 0.526
Plasmodium falciparum zinc finger protein, putative 0.0004 0 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.6114 1
Brugia malayi TAR-binding protein 0.0062 0.5137 0.5122
Entamoeba histolytica hypothetical protein 0.0004 0 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0331 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0331 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0346 0.0566
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.5137 0.5122
Loa Loa (eye worm) TAR-binding protein 0.0062 0.5137 0.5122
Schistosoma mansoni cpg binding protein 0.0035 0.2692 0.4403
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0346 0.0316

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (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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