Detailed information for compound 1233549

Basic information

Technical information
  • TDR Targets ID: 1233549
  • Name: (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)et hyl]triazol-1-yl]-3-(1H-indol-2-yl)-1-[4-[4-m orpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)e thoxy]ethylamino]-1,3,5-triazin-2-yl]piperazi n-1-yl]propan-1-one hydrochloride
  • MW: 845.389 | Formula: C41H53ClN12O6
  • H donors: 4 H acceptors: 7 LogP: 2.85 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N1CCOCC1)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)[C@H](Cc1ccc(cc1)O)N)Cc1cc2c([nH]1)cccc2.Cl
  • InChi: 1S/C41H52N12O6.ClH/c1-2-18-56-22-24-59-25-23-57-19-11-43-39-45-40(47-41(46-39)52-16-20-58-21-17-52)51-14-12-50(13-15-51)38(55)37(28-32-27-31-5-3-4-6-35(31)44-32)53-29-36(48-49-53)34(42)26-30-7-9-33(54)10-8-30;/h1,3-10,27,29,34,37,44,54H,11-26,28,42H2,(H,43,45,46,47);1H/t34-,37-;/m0./s1
  • InChiKey: GJUKNLXEPPGIGY-NPPHJCHNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)-1-[4-[4-morpholino-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]propan-1-one hydrochloride
  • (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-triazolyl]-3-(1H-indol-2-yl)-1-[4-[4-morpholino-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]propan-1-one hydrochloride
  • (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]triazol-1-yl]-3-(1H-indol-2-yl)-1-[4-[4-morpholino-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin-2-yl]piperazin-1-yl]propan-1-one hydrochloride
  • (2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1,2,3-triazol-1-yl]-3-(1H-indol-2-yl)-1-[4-[4-morpholin-4-yl-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]propan-1-one hydrochloride
  • MLS000562878
  • SMR000391184
  • YW-CAP

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I 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
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative 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
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 japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0077 0.0069
Schistosoma mansoni 6-phosphofructokinase 0.0112 0.0329 0.1392
Plasmodium vivax sulfate transporter, putative 0.0103 0.0303 1
Echinococcus granulosus cpg binding protein 0.0037 0.0097 0.0411
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0056 0.021
Schistosoma mansoni cpg binding protein 0.0035 0.0091 0.0385
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0017 0.0072
Entamoeba histolytica phosphofructokinase, putative 0.0112 0.0329 0.6649
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Loa Loa (eye worm) hypothetical protein 0.0007 0.0006 0.0027
Toxoplasma gondii phosphofructokinase domain-containing protein 0.003 0.0077 0.0616
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0056 0.0048
Schistosoma mansoni DNA polymerase eta 0.0023 0.0056 0.0237
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0056 0.0237
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0056 0.021
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0011 0.0045
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0112 0.0329 0.0289
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0103 0.0303 0.0297
Trypanosoma brucei unspecified product 0.0023 0.0056 0.021
Loa Loa (eye worm) 6-phosphofructokinase 0.0112 0.0329 0.1392
Leishmania major DNA polymerase kappa, putative 0.0023 0.0056 0.021
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0077 0.0069
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0077 0.0069
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.038 0.1158 0.4893
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0091 0.0385
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0112 0.0329 0.1369
Schistosoma mansoni cpg binding protein 0.0037 0.0097 0.0411
Trichomonas vaginalis 6-phosphofructokinase, putative 0.003 0.0077 0.0069
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0017 0.0071
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0103 0.0303 0.2575
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0103 0.0303 0.1256
Loa Loa (eye worm) hypothetical protein 0.038 0.1158 0.4893
Schistosoma mansoni cpg binding protein 0.0037 0.0097 0.0411
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0056 0.021
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Leishmania major carbonic anhydrase family protein, putative 0.0156 0.0467 0.1952
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0077 0.0069
Trichomonas vaginalis conserved hypothetical protein 0.3242 1 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0156 0.0467 0.07
Echinococcus granulosus 6 phosphofructokinase 0.0112 0.0329 0.1392
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0211 0.0893
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0748 0.2296 0.2367
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Echinococcus granulosus carbonic anhydrase 0.038 0.1158 0.4893
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.3085 0.9517 1
Echinococcus granulosus dna polymerase eta 0.0023 0.0056 0.0237
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0056 0.0237
Brugia malayi 6-phosphofructokinase 0.0112 0.0329 0.1392
Leishmania major DNA polymerase eta, putative 0.0023 0.0056 0.021
Schistosoma mansoni hypothetical protein 0.0494 0.151 0.6383
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0056 0.005
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0771 0.2366 1
Echinococcus granulosus carbonic anhydrase 0.038 0.1158 0.4893
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0103 0.0303 0.2575
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0103 0.0303 0.0297
Schistosoma mansoni 6-phosphofructokinase 0.0112 0.0329 0.1392
Mycobacterium ulcerans integral membrane transporter 0.0103 0.0303 0.0297
Leishmania major ATP-dependent phosphofructokinase 0.0112 0.0329 0.1369
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0103 0.0303 0.1256
Toxoplasma gondii hypothetical protein 0.038 0.1158 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0056 0.0237
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0056 0.021
Schistosoma mansoni carbonic anhydrase-related 0.038 0.1158 0.4893
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0112 0.0329 0.1369
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0077 0.0616
Echinococcus granulosus dna polymerase kappa 0.0023 0.0056 0.0237
Echinococcus granulosus carbonic anhydrase II 0.0771 0.2366 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0056 0.0048
Trypanosoma brucei unspecified product 0.0016 0.0034 0.0116
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0017 0.0072
Brugia malayi phosphofructokinase 0.0112 0.0329 0.1392
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0771 0.2366 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0771 0.2366 1
Mycobacterium leprae Probable transmembrane transport protein 0.0748 0.2296 1
Trichomonas vaginalis conserved hypothetical protein 0.3242 1 1
Trypanosoma brucei unspecified product 0.0016 0.0034 0.0116
Echinococcus multilocularis dna polymerase eta 0.0023 0.0056 0.0237
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0056 0.021
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0017 0.0072
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0771 0.2366 1
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.0329 0.0321
Echinococcus granulosus dnaJ subfamily B 0.0494 0.151 0.6383
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Loa Loa (eye worm) hypothetical protein 0.038 0.1158 0.4893
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.003 0.0077 0.0518
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.038 0.1158 0.4893
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0011 0.0045
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0905 0.2779 0.2878
Giardia lamblia DINP protein human, muc B family 0.0023 0.0056 0.7001
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.038 0.1158 0.4893
Echinococcus multilocularis cpg binding protein 0.0037 0.0097 0.0411
Onchocerca volvulus Putative sulfate transporter 0.0648 0.1985 1
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0077 0.2393
Echinococcus multilocularis carbonic anhydrase 0.038 0.1158 0.4893
Schistosoma mansoni carbonic anhydrase 0.0156 0.0467 0.1974
Schistosoma mansoni carbonic anhydrase 0.038 0.1158 0.4893
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0034 0.0116
Chlamydia trachomatis sulfate transporter 0.0103 0.0303 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0187 0.1569
Loa Loa (eye worm) phosphofructokinase 0.0112 0.0329 0.1392
Schistosoma mansoni hypothetical protein 0.038 0.1158 0.4893
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.151 0.6383
Onchocerca volvulus 0.0648 0.1985 1
Leishmania major carbonic anhydrase-like protein 0.0771 0.2366 1
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0056 0.0237
Mycobacterium ulcerans 6-phosphofructokinase 0.0112 0.0329 0.0323
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.0329 0.0321
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0112 0.0329 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Brugia malayi CXXC zinc finger family protein 0.0035 0.0091 0.0385
Mycobacterium ulcerans carbonic anhydrase 0.0156 0.0467 0.0461
Brugia malayi 6-phosphofructokinase 0.0112 0.0329 0.1392
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.0329 0.0321
Trypanosoma brucei carbonic anhydrase-like protein 0.0771 0.2366 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0034 0.0116
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0056 0.0237
Plasmodium falciparum carbonic anhydrase 0.038 0.1158 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0011 0.0045
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0077 0.2393
Loa Loa (eye worm) hypothetical protein 0.0023 0.0056 0.0237
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0771 0.2366 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.038 0.1158 0.4893
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.038 0.1158 0.4893
Loa Loa (eye worm) hypothetical protein 0.038 0.1158 0.4893
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0077 0.0069
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.038 0.1158 0.4893
Echinococcus multilocularis carbonic anhydrase II 0.0771 0.2366 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0056 0.021
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0077 0.0616
Schistosoma mansoni DNA polymerase IV / kappa 0.0007 0.0006 0.0027
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0056 0.021
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0056 0.0237
Loa Loa (eye worm) carbonic anhydrase 3 0.0771 0.2366 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.003 0.0077 1
Echinococcus multilocularis 6 phosphofructokinase 0.0112 0.0329 0.1392
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0077 0.0069
Entamoeba histolytica carbonic anhydrase, putative 0.0156 0.0467 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0056 0.0237
Loa Loa (eye worm) 6-phosphofructokinase 0.0112 0.0329 0.1392
Entamoeba histolytica phosphofructokinase, putative 0.0112 0.0329 0.6649
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0011 0.0045
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0056 0.021
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0056 0.005
Schistosoma mansoni carbonic anhydrase-related 0.038 0.1158 0.4893
Entamoeba histolytica phosphofructokinase, putative 0.0112 0.0329 0.6649
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0103 0.0303 0.1256
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0034 0.0116
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0056 0.021
Echinococcus multilocularis carbonic anhydrase 0.038 0.1158 0.4893
Echinococcus multilocularis carbonic anhydrase 0.038 0.1158 0.4893
Toxoplasma gondii phosphofructokinase PFKII 0.003 0.0077 0.0616
Schistosoma mansoni carbonic anhydrase-related 0.038 0.1158 0.4893
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0771 0.2366 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0771 0.2366 1
Echinococcus granulosus carbonic anhydrase 0.038 0.1158 0.4893
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0056 0.0237
Toxoplasma gondii 6-phosphofructokinase 0.003 0.0077 0.0616
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0056 0.021
Brugia malayi polk-prov protein 0.0007 0.0006 0.0027
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0011 0.0045
Onchocerca volvulus 0.0035 0.0091 0.0459
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0056 0.021
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.0329 0.0321

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 1.6511 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) 1.8526 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 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
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 26.6795 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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