Detailed information for compound 1421961

Basic information

Technical information
  • TDR Targets ID: 1421961
  • Name: 2,3-dihydroindol-1-yl-furan-2-ylmethanone
  • MW: 213.232 | Formula: C13H11NO2
  • H donors: 0 H acceptors: 1 LogP: 2.37 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCc2c1cccc2)c1ccco1
  • InChi: 1S/C13H11NO2/c15-13(12-6-3-9-16-12)14-8-7-10-4-1-2-5-11(10)14/h1-6,9H,7-8H2
  • InChiKey: SQFKXNDVUJVECL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-furyl-indolin-1-yl-methanone
  • 2-furyl-(1-indolinyl)methanone
  • 2,3-dihydroindol-1-yl-furan-2-yl-methanone
  • ARONIS007032
  • SMR000279334
  • BIM-0004833.P001
  • Oprea1_695084
  • CBMicro_005045
  • Oprea1_767149
  • ZINC00035362
  • ST004855
  • (2,3-Dihydro-indol-1-yl)-furan-2-yl-methanone
  • BAS 03159825
  • MLS000856389

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
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
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0977 0.1511
Brugia malayi Latrophilin receptor protein 2 0.0114 0.0924 0.1429
Schistosoma mansoni hypothetical protein 0.0049 0.0246 0.038
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.0092 0.0142
Schistosoma mansoni hypothetical protein 0.0049 0.0246 0.038
Schistosoma mansoni hypothetical protein 0.0049 0.0246 0.038
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0977 1
Plasmodium vivax ataxin-2 like protein, putative 0.0077 0.0537 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0924 0.1429
Loa Loa (eye worm) TAR-binding protein 0.0642 0.6464 1
Loa Loa (eye worm) RNA binding protein 0.0642 0.6464 1
Echinococcus granulosus tar DNA binding protein 0.0642 0.6464 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1512 0.2339
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.005 0.0253 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0642 0.6464 1
Schistosoma mansoni hypothetical protein 0.0114 0.0924 0.1429
Loa Loa (eye worm) hypothetical protein 0.0246 0.2309 0.3573
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.0265 0.041
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0537 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0114 0.0924 0.1429
Loa Loa (eye worm) transcription factor SMAD2 0.0378 0.3693 0.5714
Schistosoma mansoni hypothetical protein 0.0114 0.0924 0.1429
Schistosoma mansoni tar DNA-binding protein 0.0642 0.6464 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0537 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0996 0.1541
Schistosoma mansoni hypothetical protein 0.0049 0.0246 0.038
Loa Loa (eye worm) MH2 domain-containing protein 0.0378 0.3693 0.5714
Brugia malayi isocitrate dehydrogenase 0.005 0.0253 0.0392
Brugia malayi hypothetical protein 0.017 0.1512 0.2339
Brugia malayi Isocitrate dehydrogenase 0.005 0.0253 0.0392
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.0265 0.041
Schistosoma mansoni hypothetical protein 0.0035 0.0092 0.0142
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.0265 0.0265
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1512 0.1512
Schistosoma mansoni tar DNA-binding protein 0.0642 0.6464 1
Schistosoma mansoni hypothetical protein 0.0043 0.0186 0.0287
Trypanosoma brucei PAB1-binding protein , putative 0.0077 0.0537 1
Schistosoma mansoni hypothetical protein 0.0114 0.0924 0.1429
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0253 0.0253
Schistosoma mansoni hypothetical protein 0.0114 0.0924 0.1429
Brugia malayi CHE-14 protein 0.0051 0.0265 0.041
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0114 0.0924 0.0924
Schistosoma mansoni tar DNA-binding protein 0.0642 0.6464 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0186 0.0186
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0114 0.0924 0.1429
Brugia malayi N-terminal motif family protein 0.0387 0.3788 0.586
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0114 0.0924 0.1429
Loa Loa (eye worm) hypothetical protein 0.0062 0.0385 0.0596
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0114 0.0924 0.0924
Brugia malayi MH2 domain containing protein 0.0378 0.3693 0.5714
Echinococcus multilocularis tar DNA binding protein 0.0642 0.6464 0.6464
Brugia malayi latrophilin 2 splice variant baaae 0.0246 0.2309 0.3573
Brugia malayi RNA binding protein 0.0642 0.6464 1
Loa Loa (eye worm) hypothetical protein 0.036 0.3503 0.542
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0387 0.3788 1
Leishmania major hypothetical protein, conserved 0.0077 0.0537 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0186 0.0287
Schistosoma mansoni patched 1 0.0051 0.0265 0.041
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0186 0.0287
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.0265 0.5
Echinococcus granulosus GPCR family 2 0.0114 0.0924 0.1429
Brugia malayi TAR-binding protein 0.0642 0.6464 1
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0977 0.1511
Loa Loa (eye worm) isocitrate dehydrogenase 0.005 0.0253 0.0392
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0253 0.0253
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.036 0.3503 0.542
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.005 0.0253 0.0392
Brugia malayi Calcitonin receptor-like protein seb-1 0.036 0.3503 0.542
Brugia malayi hypothetical protein 0.0043 0.0186 0.0287
Toxoplasma gondii LsmAD domain-containing protein 0.0077 0.0537 1
Schistosoma mansoni hypothetical protein 0.0246 0.2309 0.3573
Brugia malayi hypothetical protein 0.0077 0.0537 0.0831
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.005 0.0253 0.0392
Loa Loa (eye worm) hypothetical protein 0.0051 0.0265 0.041
Echinococcus multilocularis isocitrate dehydrogenase 0.005 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.0387 0.3788 0.586
Echinococcus multilocularis protein patched 0.0051 0.0265 0.0265
Echinococcus multilocularis expressed conserved protein 0.0112 0.0901 0.0901
Brugia malayi hypothetical protein 0.005 0.0251 0.0388
Loa Loa (eye worm) pigment dispersing factor receptor c 0.036 0.3503 0.542
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.0092 0.0092
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.005 0.0253 0.0253
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.0253 0.0253
Echinococcus multilocularis GPCR, family 2 0.0114 0.0924 0.0924
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0537 1
Brugia malayi RNA recognition motif domain containing protein 0.0642 0.6464 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0537 0.0831
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0537 1
Schistosoma mansoni tar DNA-binding protein 0.0642 0.6464 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.0977 0.1511
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0977 0.0977
Echinococcus granulosus expressed conserved protein 0.0112 0.0901 0.1394
Echinococcus multilocularis protein dispatched 1 0.0058 0.0341 0.0341
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0114 0.0924 0.1429
Echinococcus granulosus Protein patched homolog 1 0.0051 0.0265 0.041
Schistosoma mansoni tar DNA-binding protein 0.0642 0.6464 1
Loa Loa (eye worm) hypothetical protein 0.017 0.1512 0.2339

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 168.573 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
EC50 (binding) > 300 um PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)] ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 11.2202 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.99 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 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) 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) 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 (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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

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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