Detailed information for compound 1348549

Basic information

Technical information
  • TDR Targets ID: 1348549
  • Name: T5306244
  • MW: 356.482 | Formula: C20H24N2O2S
  • H donors: 1 H acceptors: 1 LogP: 3.85 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCc2c(C1)scc2C(=O)Nc1ccc(cc1)N1CCOCC1
  • InChi: 1S/C20H24N2O2S/c1-14-2-7-17-18(13-25-19(17)12-14)20(23)21-15-3-5-16(6-4-15)22-8-10-24-11-9-22/h3-6,13-14H,2,7-12H2,1H3,(H,21,23)
  • InChiKey: KEEDCRXZCNQKQQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000807184
  • SMR000376301

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative 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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. 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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma congolense isocitrate dehydrogenase, 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
Theileria parva isocitrate dehydrogenase (NADP+), putative 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, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative 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
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi isocitrate dehydrogenase 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
Echinococcus multilocularis 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
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
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Trypanosoma congolense isocitrate dehydrogenase, 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0357 0.1514 0.5
Schistosoma mansoni alpha-glucosidase 0.0169 0.0608 0.0608
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0357 0.1514 0.1514
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2111 1 1
Brugia malayi RNA binding protein 0.0076 0.0159 0.0159
Echinococcus granulosus tar DNA binding protein 0.0076 0.0159 0.0159
Trypanosoma brucei glucosidase, putative 0.0044 0 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0357 0.1514 0.1514
Loa Loa (eye worm) carboxylesterase 0.0357 0.1514 0.1514
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Echinococcus granulosus acetylcholinesterase 0.2111 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0357 0.1514 0.1514
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0741 0.0741
Brugia malayi Carboxylesterase family protein 0.0357 0.1514 0.1514
Loa Loa (eye worm) hypothetical protein 0.0357 0.1514 0.1514
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0357 0.1514 0.1514
Brugia malayi hypothetical protein 0.0357 0.1514 0.1514
Loa Loa (eye worm) RNA binding protein 0.0076 0.0159 0.0159
Echinococcus granulosus BC026374 protein S09 family 0.0357 0.1514 0.1514
Loa Loa (eye worm) hypothetical protein 0.0357 0.1514 0.1514
Echinococcus multilocularis acetylcholinesterase 0.2111 1 1
Brugia malayi Carboxylesterase family protein 0.2111 1 1
Echinococcus multilocularis acetylcholinesterase 0.2111 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0159 0.0159
Onchocerca volvulus 0.0357 0.1514 1
Onchocerca volvulus 0.0357 0.1514 1
Loa Loa (eye worm) hypothetical protein 0.2111 1 1
Loa Loa (eye worm) hypothetical protein 0.0357 0.1514 0.1514
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.0741 0.0741
Schistosoma mansoni acetylcholinesterase 0.0357 0.1514 0.1514
Loa Loa (eye worm) carboxylesterase 0.0357 0.1514 0.1514
Mycobacterium ulcerans carboxylesterase, LipT 0.0357 0.1514 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.382 0.382
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0357 0.1514 0.1514
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0159 0.0159
Brugia malayi Carboxylesterase family protein 0.0357 0.1514 0.1514
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0159 0.0159
Echinococcus multilocularis neuroligin 0.0357 0.1514 0.1514
Loa Loa (eye worm) hypothetical protein 0.0357 0.1514 0.1514
Schistosoma mansoni alpha-glucosidase 0.0169 0.0608 0.0608
Brugia malayi Carboxylesterase family protein 0.0357 0.1514 0.1514
Loa Loa (eye worm) acetylcholinesterase 1 0.2111 1 1
Echinococcus granulosus carboxylesterase 5A 0.2111 1 1
Onchocerca volvulus 0.0357 0.1514 1
Schistosoma mansoni gliotactin 0.0357 0.1514 0.1514
Mycobacterium tuberculosis Carboxylesterase LipT 0.0357 0.1514 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.008 0.008
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0 0.5
Brugia malayi TAR-binding protein 0.0076 0.0159 0.0159
Echinococcus granulosus microtubule associated protein 2 0.0833 0.382 0.382
Loa Loa (eye worm) hypothetical protein 0.006 0.008 0.008
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0357 0.1514 0.1514
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.0741 0.0741
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.008 0.008
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0159 0.0159
Leishmania major alpha glucosidase II subunit, putative 0.0044 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0357 0.1514 1
Onchocerca volvulus 0.0357 0.1514 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.0741 0.0741
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0357 0.1514 0.1514
Echinococcus granulosus para nitrobenzyl esterase 0.0357 0.1514 0.1514
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0159 0.0159
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0159 0.0159
Loa Loa (eye worm) carboxylesterase 0.2111 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0159 0.0159
Echinococcus granulosus neuroligin 0.0357 0.1514 0.1514
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.0741 0.0741
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.382 0.382
Echinococcus granulosus acetylcholinesterase 0.2111 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0357 0.1514 1
Loa Loa (eye worm) hypothetical protein 0.0357 0.1514 0.1514
Echinococcus multilocularis carboxylesterase 5A 0.2111 1 1
Onchocerca volvulus 0.0357 0.1514 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0357 0.1514 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0159 0.0159
Brugia malayi Carboxylesterase family protein 0.0357 0.1514 0.1514
Schistosoma mansoni neuroligin 3 (S09 family) 0.0357 0.1514 0.1514
Loa Loa (eye worm) hypothetical protein 0.2111 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0357 0.1514 0.1514
Echinococcus multilocularis para nitrobenzyl esterase 0.0357 0.1514 0.1514
Schistosoma mansoni BC026374 protein (S09 family) 0.0357 0.1514 0.1514
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0159 0.0159

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.6511 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) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 6.5131 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) 7.0795 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.1189 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) 29.9349 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) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 100 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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