Detailed information for compound 1468365

Basic information

Technical information
  • TDR Targets ID: 1468365
  • Name: [(amino-pyridin-3-ylmethylidene)amino] 5-brom ofuran-2-carboxylate
  • MW: 310.104 | Formula: C11H8BrN3O3
  • H donors: 1 H acceptors: 2 LogP: 2.38 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(o1)C(=O)ONC(=N)c1cccnc1
  • InChi: 1S/C11H8BrN3O3/c12-9-4-3-8(17-9)11(16)18-15-10(13)7-2-1-5-14-6-7/h1-6H,(H2,13,15)
  • InChiKey: YZLBLRCCGUFHRE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [[amino-(3-pyridyl)methylene]amino] 5-bromofuran-2-carboxylate
  • 5-bromo-2-furancarboxylic acid [[amino-(3-pyridyl)methylene]amino] ester
  • 5-bromofuran-2-carboxylic acid [[amino-(3-pyridyl)methylene]amino] ester
  • [(amino-pyridin-3-yl-methylidene)amino] 5-bromofuran-2-carboxylate
  • STK112318
  • MLS000674837
  • N'-[(5-bromo-2-furoyl)oxy]-3-pyridinecarboximidamide
  • SMR000291880
  • ZINC03906085

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Echinococcus multilocularis 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
Loa Loa (eye worm) 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, 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 C terminus of cytosolic NADP-specific 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
Theileria parva isocitrate dehydrogenase (NADP+), 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
Trypanosoma cruzi isocitrate dehydrogenase, 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
Leishmania braziliensis 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
Candida albicans Mitochondrial NADP-specific 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
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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 cruzi 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
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
Trypanosoma brucei 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Echinococcus multilocularis NADP dependent 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0043 0.1986 0.2254
Trichomonas vaginalis replication factor C large subunit, putative 0.0012 0.0058 0.5
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0058 0.5
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0012 0.0058 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0497 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0058 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.1423 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0497 0.6662
Entamoeba histolytica hypothetical protein 0.0043 0.1986 1
Schistosoma mansoni kinesin eg-5 0.0023 0.0717 0.0771
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0058 0.5
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0497 0.2278
Brugia malayi Kinesin motor domain containing protein 0.0023 0.0717 0.342
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0058 0.5
Brugia malayi isocitrate dehydrogenase 0.0019 0.0497 0.2278
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0058 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0408
Echinococcus granulosus metabotropic glutamate receptor 2 0.0023 0.0755 0.0701
Toxoplasma gondii kinesin motor domain-containing protein 0.0023 0.0717 1
Plasmodium falciparum kinesin-5 0.0023 0.0717 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0497 0.5
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0012 0.0058 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0497 0.6662
Echinococcus multilocularis kinesin family 1 0.0175 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0497 0.0513
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0408
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0497 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0034 0.1423 0.1373
Schistosoma mansoni metabotropic glutamate receptor 0.0023 0.0755 0.0815
Chlamydia trachomatis DNA ligase 0.0012 0.0058 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0497 0.0442
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0497 0.0442
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0058 0.5
Echinococcus granulosus metabotropic glutamate receptor 5 0.0034 0.1423 0.1373
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0408
Entamoeba histolytica hypothetical protein 0.0043 0.1986 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0408
Schistosoma mansoni hypothetical protein 0.0152 0.8614 1
Brugia malayi hypothetical protein 0.0043 0.1986 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0058 0.5
Brugia malayi Metabotropic glutamate receptor precursor. 0.0028 0.1031 0.5045
Giardia lamblia Kinesin-5 0.0023 0.0717 1
Brugia malayi metabotropic glutamate receptor type 2 0.0014 0.016 0.0528
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0032 0.1264 0.1409
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1986 0.194
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0497 0.6662
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0058 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1986 0.2254
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0497 0.0442
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0497 0.0442
Entamoeba histolytica hypothetical protein 0.0043 0.1986 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0497 0.0442
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0023 0.0755 0.0701
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0497 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0408
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0058 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0497 0.0442
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0497 0.5
Onchocerca volvulus 0.0012 0.0058 0.5
Entamoeba histolytica kinesin, putative 0.0023 0.0717 0.342
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0497 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0025 0.0871 0.4216
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1986 0.194
Plasmodium vivax kinesin-5 0.0023 0.0717 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0.0058 0.5
Loa Loa (eye worm) glutamate receptor 0.0028 0.1031 0.7241
Schistosoma mansoni metabotropic glutamate receptor 0.0014 0.016 0.0119
Loa Loa (eye worm) kinesin-like protein KLP2 0.0023 0.0717 0.5041
Entamoeba histolytica hypothetical protein 0.0043 0.1986 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0058 0.0408
Treponema pallidum DNA ligase (lig) 0.0012 0.0058 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0.0497 0.6662
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0497 0.3494

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7308 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) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1995 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) 9.285 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) 14.1254 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 20.5878 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) 26.8545 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) 35.4813 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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 for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (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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