Detailed information for compound 1585864

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.329 | Formula: C13H13F3N4OS
  • H donors: 3 H acceptors: 2 LogP: 2.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1scc(n1)C(N)C)Nc1cccc(c1)C(F)(F)F
  • InChi: 1S/C13H13F3N4OS/c1-7(17)10-6-22-12(19-10)20-11(21)18-9-4-2-3-8(5-9)13(14,15)16/h2-7H,17H2,1H3,(H2,18,19,20,21)
  • InChiKey: IYYFGNRMDWXTTJ-UHFFFAOYSA-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 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
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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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 major isocitrate dehydrogenase [NADP], mitochondrial precursor, 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 multilocularis NADP dependent isocitrate dehydrogenase 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, 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
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Trypanosoma congolense isocitrate dehydrogenase, 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
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 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
Schistosoma mansoni 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, putative 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
Neospora caninum hypothetical protein 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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
Toxoplasma gondii 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
Trypanosoma congolense isocitrate dehydrogenase, 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
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Loa Loa (eye worm) isocitrate dehydrogenase 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 yoelii isocitrate dehydrogenase, NADP-dependent, putative 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
Theileria parva isocitrate dehydrogenase (NADP+), 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
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
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0153 0.1366 0.8252
Leishmania major cytochrome p450-like protein 0.0027 0.0079 0.0474
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0181 0.1656 0.5532
Loa Loa (eye worm) AUR protein kinase 0.0181 0.1656 0.1656
Loa Loa (eye worm) AUR protein kinase 0.0181 0.1656 0.1656
Brugia malayi Cytochrome P450 family protein 0.0027 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.007 0.0521 0.0521
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0153 0.1366 0.8252
Toxoplasma gondii hypothetical protein 0.007 0.0521 0.3149
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0079 0.0474
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0079 0.0079
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0181 0.1656 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0153 0.1366 0.1366
Loa Loa (eye worm) CYP4Cod1 0.0027 0.0079 0.0079
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0153 0.1366 0.8252
Trypanosoma cruzi cytochrome P450, putative 0.0027 0.0079 0.0474
Giardia lamblia Kinase, TTK 0.0312 0.2993 1
Schistosoma mansoni protein kinase 0.0181 0.1656 0.5532
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.042 0.042
Trichomonas vaginalis AGC family protein kinase 0.0181 0.1656 0.459
Brugia malayi serine/threonine kinase 12 0.0181 0.1656 0.1656
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.042 0.042
Trichomonas vaginalis CMGC family protein kinase 0.0153 0.1366 0.3419
Giardia lamblia Aurora kinase 0.0181 0.1656 0.1779
Echinococcus granulosus mitogen activated protein kinase 3 0.0153 0.1366 0.4565
Brugia malayi MAP kinase sur-1 0.0153 0.1366 0.1366
Toxoplasma gondii aurora kinase 0.0181 0.1656 1
Entamoeba histolytica protein kinase domain containing protein 0.0181 0.1656 0.5
Brugia malayi Cytochrome P450 family protein 0.0027 0.0079 0.0079
Trichomonas vaginalis AGC family protein kinase 0.0181 0.1656 0.459
Loa Loa (eye worm) TTK protein kinase 0.0312 0.2993 0.2993
Loa Loa (eye worm) hypothetical protein 0.0041 0.0225 0.0225
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0153 0.1366 0.8252
Trichomonas vaginalis CMGC family protein kinase 0.0153 0.1366 0.3419
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0312 0.2993 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 0.0079 0.5
Echinococcus granulosus aurora kinase A 0.0181 0.1656 0.5532
Loa Loa (eye worm) hypothetical protein 0.0999 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0153 0.1366 0.8252
Trichomonas vaginalis AGC family protein kinase 0.0181 0.1656 0.459
Echinococcus multilocularis mitogen activated protein kinase 3 0.0153 0.1366 0.4565
Brugia malayi Protein kinase domain containing protein 0.0312 0.2993 0.2993
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0181 0.1656 0.5
Trypanosoma brucei cytochrome P450, putative 0.0027 0.0079 0.0474
Brugia malayi hypothetical protein 0.007 0.0521 0.0521
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0153 0.1366 0.8252
Trichomonas vaginalis CMGC family protein kinase 0.0153 0.1366 0.3419
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0181 0.1656 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0153 0.1366 0.4565
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.042 0.042
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0153 0.1366 0.8252
Trichomonas vaginalis AGC family protein kinase 0.0181 0.1656 0.459
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0079 0.0079
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.007 0.0521 0.3149
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.000009301 0.000009301
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0225 0.0225
Trypanosoma brucei aurora B kinase 0.0181 0.1656 1
Entamoeba histolytica protein kinase, putative 0.0181 0.1656 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0153 0.1366 0.4565
Loa Loa (eye worm) AUR protein kinase 0.0181 0.1656 0.1656
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0181 0.1656 0.5
Plasmodium falciparum serine/threonine protein kinase, putative 0.0181 0.1656 1
Trypanosoma brucei protein kinase, putative 0.0153 0.1366 0.8252
Trichomonas vaginalis CAMK family protein kinase 0.0312 0.2993 1
Trichomonas vaginalis CAMK family protein kinase 0.0312 0.2993 1
Schistosoma mansoni serine/threonine protein kinase 0.0181 0.1656 0.5532
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0153 0.1366 0.8252
Schistosoma mansoni hypothetical protein 0.0041 0.0225 0.0753
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0312 0.2993 1
Entamoeba histolytica protein kinase , putative 0.0181 0.1656 0.5
Echinococcus multilocularis aurora kinase A 0.0181 0.1656 0.5532
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.000009301 0.5
Brugia malayi serine/threonine-protein kinase 6 0.0181 0.1656 0.1656
Brugia malayi serine/threonine protein kinase 6 0.0181 0.1656 0.1656
Echinococcus granulosus mitogen activated protein kinase 0.0153 0.1366 0.4565
Loa Loa (eye worm) hypothetical protein 0.006 0.042 0.042
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0312 0.2993 1
Trichomonas vaginalis CMGC family protein kinase 0.0153 0.1366 0.3419
Trypanosoma cruzi aurora B kinase, putative 0.0181 0.1656 1
Leishmania major protein kinase, putative 0.0181 0.1656 1
Entamoeba histolytica protein kinase, putative 0.0181 0.1656 0.5
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0312 0.2993 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0181 0.1656 0.5532
Plasmodium vivax hypothetical protein, conserved 0.007 0.0521 0.3149

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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