Detailed information for compound 1586876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.402 | Formula: C25H16F4N2
  • H donors: 0 H acceptors: 1 LogP: 7.62 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1nc2n(c1Cc1ccccc1C(F)(F)F)ccc1c2cccc1
  • InChi: 1S/C25H16F4N2/c26-19-11-9-17(10-12-19)23-22(15-18-6-2-4-8-21(18)25(27,28)29)31-14-13-16-5-1-3-7-20(16)24(31)30-23/h1-14H,15H2
  • InChiKey: XLJASUVPIGFFET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi RNA 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative 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
Loa Loa (eye worm) TAR-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
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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
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
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus tar DNA 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
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans membrane protein ComEA 0.0355 0.1837 0.1654
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.1592 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.011 0.0219 0.5
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.1592 1 1
Toxoplasma gondii type I fatty acid synthase, putative 0.011 0.0219 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.011 0.0219 0.5
Plasmodium falciparum acyl carrier protein 0.011 0.0219 0.5
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.011 0.0219 0.0219
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.1592 1 1
Plasmodium vivax acyl carrier protein, putative 0.011 0.0219 0.5
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.1592 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.011 0.0219 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.011 0.0219 0.5
Echinococcus multilocularis NADH dehydrogenase 0.011 0.0219 0.0219
Echinococcus granulosus NADH dehydrogenase 0.011 0.0219 0.0219
Schistosoma mansoni hypothetical protein 0.011 0.0219 0.0219
Mycobacterium leprae conserved hypothetical protein 0.011 0.0219 0.5
Loa Loa (eye worm) acyl carrier protein 0.011 0.0219 0.0219
Brugia malayi AMP-binding enzyme family protein 0.011 0.0219 0.0219
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.011 0.0219 0.5
Echinococcus multilocularis AMP dependent ligase 0.011 0.0219 0.0219
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.1592 1 1
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.1592 1 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0219 0.0219
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.011 0.0219 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.011 0.0219 0.5
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.011 0.0219 0.5
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.1592 1 1
Brugia malayi AMP-binding enzyme family protein 0.011 0.0219 0.0219
Mycobacterium tuberculosis Conserved hypothetical protein 0.0355 0.1837 0.1654
Brugia malayi Phosphopantetheine attachment site family protein 0.011 0.0219 0.0219
Loa Loa (eye worm) acyl carrier protein 0.011 0.0219 0.0219
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.011 0.0219 0.0219
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0446 0.0446
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.1592 1 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.1592 1 1
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.1592 1 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.011 0.0219 0.5
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.1592 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.011 0.0219 0.5
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.011 0.0219 0.0219
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.011 0.0219 0.0219
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.1592 1 0.5
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.011 0.0219 0.5
Mycobacterium leprae Polyketide synthase Pks13 0.011 0.0219 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.011 0.0219 0.5
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.1592 1 1
Chlamydia trachomatis acyl carrier protein 0.011 0.0219 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.011 0.0219 0.5
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.1592 1 0.5
Toxoplasma gondii acyl carrier protein ACP 0.011 0.0219 0.5
Echinococcus granulosus AMP dependent ligase 0.011 0.0219 0.0219
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0854 0.5126 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0446 0.0446
Treponema pallidum nitrogen fixation protein (rnfC) 0.0355 0.1837 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.011 0.0219 0.0219
Echinococcus granulosus acyl carrier protein mitochondrial 0.011 0.0219 0.0219
Mycobacterium leprae Probable polyketide synthase Pks1 0.011 0.0219 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.011 0.0219 0.0219
Schistosoma mansoni acyl carrier protein 0.011 0.0219 0.0219
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.011 0.0219 0.0219
Brugia malayi MH2 domain containing protein 0.0144 0.0446 0.0446

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 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) 10.691 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Secondary FLuc Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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