Detailed information for compound 1831109

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.253 | Formula: C15H11F5N2O
  • H donors: 1 H acceptors: 0 LogP: 4.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N=C(c1ccc(cc1)OC(F)(F)F)NCc1ccc(c(c1)F)F
  • InChi: 1S/C15H11F5N2O/c16-12-6-1-9(7-13(12)17)8-22-14(21)10-2-4-11(5-3-10)23-15(18,19)20/h1-7H,8H2,(H2,21,22)
  • InChiKey: MVDKCNQAONAPHE-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
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
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 granulosus lamin 0.003 0.0181 0.0181
Schistosoma mansoni hypothetical protein 0.0054 0.0447 0.0282
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0199 0.0201
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0294 0.0281
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0294 1
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0199 0.0193
Echinococcus granulosus glutamate NMDA receptor subunit 0.0076 0.0686 0.0706
Leishmania major N-myristoyl transferase, putative 0.0879 0.9636 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0294 0.0305
Brugia malayi intermediate filament protein 0.003 0.0181 0.0163
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0294 0.0742
Mycobacterium ulcerans beta-lactamase 0.004 0.0294 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0294 0.012
Giardia lamblia CDC72 0.0879 0.9636 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0024 0.0025
Echinococcus multilocularis lamin dm0 0.003 0.0181 0.0175
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0181 0.0188
Trichomonas vaginalis N-myristoyl transferase, putative 0.0879 0.9636 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.0181 0.0188
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0294 0.0742
Mycobacterium leprae Probable lipase LipE 0.004 0.0294 0.5
Toxoplasma gondii ABC1 family protein 0.004 0.0294 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0294 0.0299
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0294 0.0288
Trypanosoma brucei N-myristoyl transferase, putative 0.0879 0.9636 1
Brugia malayi hypothetical protein 0.0266 0.2805 0.2893
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0294 1
Trypanosoma cruzi N-myristoyl transferase, putative 0.0879 0.9636 1
Brugia malayi N-terminal motif family protein 0.0203 0.2104 0.2164
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0294 0.0305
Mycobacterium tuberculosis Conserved protein 0.004 0.0294 0.0742
Mycobacterium tuberculosis Conserved protein 0.004 0.0294 0.0742
Loa Loa (eye worm) hypothetical protein 0.003 0.0175 0.0181
Loa Loa (eye worm) hypothetical protein 0.0203 0.2104 0.2184
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0076 0.0686 0.068
Mycobacterium tuberculosis Conserved protein 0.004 0.0294 0.0742
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0259 0.2724 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0294 0.0742
Loa Loa (eye worm) hypothetical protein 0.003 0.0181 0.0188
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0294 0.0742
Loa Loa (eye worm) hypothetical protein 0.004 0.0294 0.0305
Onchocerca volvulus 0.004 0.0294 0.0588
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0879 0.9636 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0294 0.012
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0294 0.0742
Echinococcus multilocularis musashi 0.003 0.0181 0.0175
Loa Loa (eye worm) hypothetical protein 0.004 0.0294 0.0305
Echinococcus multilocularis survival motor neuron protein 1 0.0266 0.2805 0.2801
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0.0099 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0294 0.0742
Chlamydia trachomatis glutamine binding protein 0.0023 0.0099 0.5
Loa Loa (eye worm) hypothetical protein 0.0266 0.2805 0.2911
Echinococcus multilocularis lamin 0.003 0.0181 0.0175
Trypanosoma cruzi N-myristoyl transferase, putative 0.0879 0.9636 1
Schistosoma mansoni survival motor neuron protein 0.0054 0.0447 0.0282
Loa Loa (eye worm) beta-lactamase 0.004 0.0294 0.0305
Loa Loa (eye worm) hypothetical protein 0.0015 0.0006 0.0006
Loa Loa (eye worm) N-myristoyltransferase 2 0.0879 0.9636 1
Schistosoma mansoni glutamate receptor NMDA 0.0076 0.0686 0.0534
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0294 0.0742
Echinococcus granulosus survival motor neuron protein 1 0.0266 0.2805 0.2906
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0294 0.0288
Brugia malayi beta-lactamase 0.004 0.0294 0.0281
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0294 0.0299
Echinococcus granulosus intermediate filament protein 0.003 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.004 0.0294 0.0305
Brugia malayi beta-lactamase family protein 0.004 0.0294 0.0281
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0879 0.9636 1
Brugia malayi beta-lactamase family protein 0.004 0.0294 0.0281
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0879 0.9636 1
Schistosoma mansoni hypothetical protein 0.004 0.0294 0.0119
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0879 0.9636 0.9636
Onchocerca volvulus 0.0054 0.0447 0.1385
Trichomonas vaginalis N-myristoyl transferase, putative 0.0577 0.6278 0.6405
Schistosoma mansoni N-myristoyltransferase 0.0879 0.9636 1
Trypanosoma brucei N-myristoyltransferase 0.0879 0.9636 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0294 0.0305
Mycobacterium leprae conserved hypothetical protein 0.004 0.0294 0.5
Onchocerca volvulus 0.004 0.0294 0.0588
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0181 0.0163
Loa Loa (eye worm) hypothetical protein 0.004 0.0294 0.0305
Brugia malayi N-myristoyltransferase 2 0.0879 0.9636 1
Mycobacterium ulcerans lipase LipD 0.004 0.0294 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.0099 0.5
Mycobacterium ulcerans hypothetical protein 0.004 0.0294 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0199 0.0193
Onchocerca volvulus 0.004 0.0294 0.0588
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.0099 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0203 0.2104 1
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0879 0.9636 1
Echinococcus granulosus lamin dm0 0.003 0.0181 0.0181
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0447 0.044
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0294 0.0119
Brugia malayi hypothetical protein 0.004 0.0294 0.0281

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8.25 nM Displacement of [3H]ifenprodil from Wistar rat GluN2B receptor after 2 hrs by liquid scintillation spectrometry ChEMBL. 24412068

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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