Detailed information for compound 800180

Basic information

Technical information
  • TDR Targets ID: 800180
  • Name: 1-[2-(2-fluorophenoxy)ethyl]indole-3-carbalde hyde
  • MW: 283.297 | Formula: C17H14FNO2
  • H donors: 0 H acceptors: 1 LogP: 3.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=Cc1cn(c2c1cccc2)CCOc1ccccc1F
  • InChi: 1S/C17H14FNO2/c18-15-6-2-4-8-17(15)21-10-9-19-11-13(12-20)14-5-1-3-7-16(14)19/h1-8,11-12H,9-10H2
  • InChiKey: BGRFHHVVAOWQAA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(2-fluorophenoxy)ethyl]-3-indolecarboxaldehyde
  • 1-[2-(2-Fluoro-phenoxy)-ethyl]-1H-indole-3-carbaldehyde
  • BAS 01548025
  • A2246/0094549
  • ZINC00037787
  • CBMicro_044636
  • Oprea1_328366
  • BIM-0044769.P001
  • Oprea1_246789

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 TAR DNA binding protein Starlite/ChEMBL No references
Saccharomyces cerevisiae protein transporter TIM23 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative Get druggable targets OG5_128152 All targets in OG5_128152
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium knowlesi mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Neospora caninum hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Babesia bovis mitochondrial import inner membrane protein, putative Get druggable targets OG5_128152 All targets in OG5_128152
Schistosoma japonicum Mitochondrial import inner membrane translocase subunit Tim23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium berghei mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium yoelii hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Echinococcus granulosus tar DNA binding protein 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
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Schistosoma mansoni tar DNA-binding protein 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans import of proteins into mitochondrial matrix Get druggable targets OG5_128152 All targets in OG5_128152
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128152 All targets in OG5_128152
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein Get druggable targets OG5_128152 All targets in OG5_128152
Candida albicans import of proteins into mitochondrial matrix Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Theileria parva mitochondrial import inner membrane translocase, putative Get druggable targets OG5_128152 All targets in OG5_128152
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative Get druggable targets OG5_128152 All targets in OG5_128152
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0049 0.147 0.147
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0049 0.147 0.147
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0049 0.147 0.5
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0049 0.147 0.147
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0049 0.147 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0049 0.147 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi TAR-binding protein 0.0076 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 13 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672] ChEMBL. No reference
IC50 (functional) = 22.3 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002] 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) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 30.1313 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: 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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