Detailed information for compound 1753220

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.403 | Formula: C23H18F3N3O3
  • H donors: 2 H acceptors: 3 LogP: 3.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)c1cccc(c1)c1ccnc2c1CC(O2)(C)C(=O)Nc1cccc(c1)C(F)(F)F
  • InChi: 1S/C23H18F3N3O3/c1-22(21(31)29-16-7-3-6-15(11-16)23(24,25)26)12-18-17(8-9-28-20(18)32-22)13-4-2-5-14(10-13)19(27)30/h2-11H,12H2,1H3,(H2,27,30)(H,29,31)
  • InChiKey: DOPJNLKDVZDZRF-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi MH2 domain containing protein 0.0144 0.1521 0.5607
Trichomonas vaginalis conserved hypothetical protein 0.0254 0.2856 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0217 0.0814
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0217 0.0814
Loa Loa (eye worm) hypothetical protein 0.0037 0.0217 0.08
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0217 0.076
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0217 0.076
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0217 0.0814
Mycobacterium ulcerans beta-lactamase 0.0037 0.0217 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0479 0.5601 0.6609
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0217 0.08
Loa Loa (eye worm) beta-lactamase 0.0037 0.0217 0.08
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0217 0.0217
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0242 0.2713 1
Echinococcus multilocularis microtubule associated protein 2 0.0714 0.8475 0.8475
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0217 0.0814
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0 0.5
Onchocerca volvulus 0.0037 0.0217 0.5
Mycobacterium ulcerans lipase LipD 0.0037 0.0217 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0217 0.0814
Echinococcus granulosus neuropeptide s receptor 0.0479 0.5601 0.6609
Brugia malayi manba-prov protein 0.0082 0.0766 0.2823
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0217 0.076
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0217 0.0814
Echinococcus multilocularis neuropeptide receptor A26 0.0479 0.5601 0.5601
Onchocerca volvulus 0.0037 0.0217 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.1626 0.5993
Loa Loa (eye worm) hypothetical protein 0.0037 0.0217 0.08
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0217 1
Loa Loa (eye worm) beta-glucuronidase 0.0235 0.2629 0.9692
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0217 0.08
Brugia malayi beta-lactamase family protein 0.0037 0.0217 0.08
Mycobacterium tuberculosis Conserved protein 0.0037 0.0217 0.0814
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0217 0.076
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Leishmania major hypothetical protein, conserved 0.0037 0.0217 1
Echinococcus multilocularis neuropeptide s receptor 0.0479 0.5601 0.5601
Brugia malayi beta-lactamase family protein 0.0037 0.0217 0.08
Schistosoma mansoni microtubule-associated protein tau 0.0714 0.8475 1
Schistosoma mansoni hypothetical protein 0.0101 0.0993 0.1172
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0217 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0217 0.2186
Brugia malayi beta-lactamase 0.0037 0.0217 0.08
Mycobacterium leprae Probable lipase LipE 0.0037 0.0217 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0217 0.08
Onchocerca volvulus 0.0037 0.0217 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.2667 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0217 0.0814
Mycobacterium ulcerans hypothetical protein 0.0037 0.0217 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0217 0.0256
Trichomonas vaginalis glycoside hydrolase, putative 0.0254 0.2856 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0217 0.08
Trichomonas vaginalis esterase, putative 0.0037 0.0217 0.076
Entamoeba histolytica beta-galactosidase, putative 0.0171 0.1853 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0217 0.08
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0217 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0217 1
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0242 0.2713 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1521 0.5607
Schistosoma mansoni beta-mannosidase 0.0082 0.0766 0.0904
Echinococcus granulosus microtubule associated protein 2 0.0714 0.8475 1
Schistosoma mansoni hypothetical protein 0.0089 0.0849 0.1002
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0217 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0217 0.0256
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0217 0.076
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0217 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0217 0.0256
Trichomonas vaginalis beta-galactosidase, putative 0.0254 0.2856 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0217 0.0814
Brugia malayi Beta-glucuronidase precursor 0.0235 0.2629 0.9692
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1521 0.5607
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0217 0.0814
Trichomonas vaginalis beta-mannosidase, putative 0.0082 0.0766 0.2681
Loa Loa (eye worm) hypothetical protein 0.0037 0.0217 0.08
Toxoplasma gondii ABC1 family protein 0.0037 0.0217 1
Trypanosoma brucei RNA helicase, putative 0.0101 0.0993 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.0929 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

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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