Detailed information for compound 1294258

Basic information

Technical information
  • TDR Targets ID: 1294258
  • Name: (Z)-1-(4-dimethylaminophenyl)-5-methyl-2-(1,2 ,4-triazol-1-yl)hex-1-en-3-one
  • MW: 298.383 | Formula: C17H22N4O
  • H donors: 0 H acceptors: 3 LogP: 3.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(=O)/C(=C/c1ccc(cc1)N(C)C)/n1cncn1)C
  • InChi: 1S/C17H22N4O/c1-13(2)9-17(22)16(21-12-18-11-19-21)10-14-5-7-15(8-6-14)20(3)4/h5-8,10-13H,9H2,1-4H3/b16-10-
  • InChiKey: SEUXSKIAVQJLHR-YBEGLDIGSA-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.2056 0.3731
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.2056 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.2052 0.372
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.4856
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Brugia malayi isocitrate dehydrogenase 0.0019 0.2056 0.1711
Schistosoma mansoni hypothetical protein 0.0041 0.5275 0.5275
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Echinococcus granulosus GPCR family 2 0.0019 0.2052 0.372
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2056 0.3731
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8052 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2056 0.3731
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2056 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2052 0.1704
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0754
Onchocerca volvulus 0.0035 0.4331 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.2056 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2056 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.372
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.2056 0.3731
Brugia malayi Isocitrate dehydrogenase 0.0019 0.2056 0.1711
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.5275 0.615
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.042 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 0.4842
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.372
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.2056 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.2052 0.1681
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.2056 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8052 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2052 0.1681
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.2056 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2052 0.1704
Trichomonas vaginalis helicase, putative 0.0008 0.042 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.8052 1
Echinococcus granulosus cpg binding protein 0.0037 0.4619 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8052 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.2056 0.1688
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.2056 0.2056
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.2056 0.3731
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5275 0.616
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.2056 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.2056 0.3731
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.372
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.042 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.372

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4611 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 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) 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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

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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