Detailed information for compound 1996532

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.377 | Formula: C21H15F3N6O3
  • H donors: 2 H acceptors: 5 LogP: 2.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)Nc1cncc(c1)C(=O)c1cn(c2c1cncn2)C
  • InChi: 1S/C21H15F3N6O3/c1-30-10-17(16-9-26-11-27-19(16)30)18(31)12-6-14(8-25-7-12)29-20(32)28-13-2-4-15(5-3-13)33-21(22,23)24/h2-11H,1H3,(H2,28,29,32)
  • InChiKey: WBJXKIRVULDWBL-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
Homo sapiens neurotrophic tyrosine kinase, receptor, type 1 Starlite/ChEMBL No references

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 nuclear receptor NHR-88 0.0007 0.3938 0.3938
Schistosoma mansoni retinoic acid receptor RXR 0.0007 0.3938 0.3938
Echinococcus granulosus Nuclear hormone receptor HR96 0.0003 0.0606 0.0606
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0014 0.9368 0.9368
Loa Loa (eye worm) hypothetical protein 0.0004 0.0963 0.0963
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0014 0.9368 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0003 0.0606 0.0606
Brugia malayi nuclear hormone receptor family member nhr-6 0.0003 0.0606 0.0606
Trichomonas vaginalis ap endonuclease, putative 0.0014 0.9368 0.9368
Brugia malayi tailless protein 0.0003 0.0606 0.0606
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0007 0.3938 0.3938
Onchocerca volvulus Protein ultraspiracle homolog 0.0007 0.3938 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.0963 0.0963
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0007 0.3938 0.3938
Brugia malayi hypothetical protein 0.0004 0.0963 0.0963
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0007 0.3938 0.3938
Brugia malayi ecdysteroid receptor 0.0007 0.3938 0.3938
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0007 0.3938 0.3938
Schistosoma mansoni DNA helicase recq1 0.0014 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0014 0.9368 0.9368
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.3938 0.3938
Loa Loa (eye worm) hypothetical protein 0.0007 0.3938 0.3938
Echinococcus granulosus nuclear receptor nhr 48 0.0003 0.0606 0.0606
Schistosoma mansoni nuclear hormone receptor 0.0007 0.3938 0.3938
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0003 0.0606 0.0606
Schistosoma mansoni ap endonuclease 0.0014 0.9368 0.9368
Schistosoma mansoni thyroid hormone receptor 0.0007 0.3938 0.3938
Echinococcus granulosus Nuclear hormone receptor HR96 0.0003 0.0606 0.0606
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0007 0.3938 0.3938
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0003 0.0606 0.0606
Schistosoma mansoni thyroid hormone receptor 0.0007 0.3938 0.3938
Schistosoma mansoni nuclear receptor 0.0003 0.0606 0.0606
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0004 0.0963 0.0963
Loa Loa (eye worm) hypothetical protein 0.0004 0.0963 0.0963
Loa Loa (eye worm) hypothetical protein 0.0004 0.0963 0.0963
Onchocerca volvulus 0.0007 0.3938 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.3935 0.3935
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.3938 0.3938
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0007 0.3938 0.3938
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0003 0.0606 0.0606
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0014 0.9368 0.9368
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0014 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0003 0.0606 0.0606
Loa Loa (eye worm) RecQ helicase 0.0014 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0014 0.9368 0.9368
Schistosoma mansoni ap endonuclease 0.0014 0.9368 0.9368
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0014 0.9368 0.9368
Schistosoma mansoni zinc finger protein 0.0003 0.0606 0.0606
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0007 0.3938 0.3938
Echinococcus multilocularis FTZ F1 alpha 0.0007 0.3938 0.3938
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0007 0.3938 0.3938
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0007 0.3938 0.3938
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0007 0.3938 0.3938
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0007 0.3938 0.3938
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0007 0.3938 0.3938
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0014 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0007 0.3938 0.3938
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0004 0.0963 0.0963
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0007 0.3938 0.3938
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0007 0.3938 0.3938
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0014 0.9368 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0003 0.0606 0.0606
Brugia malayi Nuclear hormone receptor E75 0.0003 0.0606 0.0606
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Schistosoma mansoni nuclear receptor nhr-48 0.0003 0.0606 0.0606
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0014 0.9368 0.9368
Echinococcus granulosus ecdysone induced protein 78C 0.0007 0.3938 0.3938
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0007 0.3695 0.3695
Brugia malayi photoreceptor-specific nuclear receptor 0.0007 0.3938 0.3938
Brugia malayi CCR4 0.0003 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0007 0.3935 0.3935
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0003 0.0606 0.0606
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0007 0.3938 0.3938
Brugia malayi hypothetical protein 0.0003 0.0606 0.0606
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0007 0.3938 0.3938
Brugia malayi nuclear receptor NHR-88 0.0003 0.0606 0.0606
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0014 1 1
Brugia malayi Nuclear hormone receptor E75 0.0003 0.0606 0.0606
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0014 0.9368 0.9368
Brugia malayi nuclear hormone receptor 0.0003 0.0606 0.0606
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0007 0.3938 0.3938
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0007 0.3938 0.3938
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0003 0.0606 0.0606
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0014 0.9368 0.9368
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0014 0.9368 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0003 0.0606 0.1538
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 1 1
Brugia malayi conserved hypotetical protein 0.0003 0.0606 0.0606
Loa Loa (eye worm) nuclear hormone receptor 0.0003 0.0606 0.0606
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0004 0.0963 0.0963
Loa Loa (eye worm) hypothetical protein 0.0007 0.3938 0.3938
Brugia malayi Bloom's syndrome protein homolog 0.0014 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0007 0.3938 0.3938
Brugia malayi hypothetical protein 0.0003 0.0606 0.0606
Echinococcus granulosus FTZ F1 alpha 0.0007 0.3938 0.3938
Entamoeba histolytica recQ family DNA helicase 0.0007 0.3935 0.3935
Brugia malayi steroid hormone receptor 0.0007 0.3938 0.3938
Brugia malayi nuclear hormone receptor 0.0007 0.3938 0.3938
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0007 0.3935 0.42
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Brugia malayi nuclear receptor RXR 0.0003 0.0606 0.0606
Brugia malayi nuclear hormone receptor family member odr-7 0.0003 0.0606 0.0606
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0014 0.9368 0.9368
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0007 0.3938 0.3938
Echinococcus granulosus thyroid hormone receptor alpha 0.0003 0.0606 0.0606
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0007 0.3938 0.3938
Brugia malayi Nuclear hormone receptor-like 1 0.0004 0.0963 0.0963
Loa Loa (eye worm) hypothetical protein 0.0004 0.0963 0.0963
Schistosoma mansoni blooms syndrome DNA helicase 0.0007 0.3935 0.3935
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0007 0.3938 0.3938
Loa Loa (eye worm) DR-78 0.0003 0.0606 0.0606
Schistosoma mansoni steroid hormone receptor ad4bp 0.0007 0.3938 0.3938
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0007 0.3938 1
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0003 0.0125 0.0125
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0007 0.3938 0.3938
Schistosoma mansoni blooms syndrome DNA helicase 0.0007 0.3695 0.3695
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0004 0.0963 0.0963
Loa Loa (eye worm) steroid hormone receptor 0.0007 0.3938 0.3938
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0007 0.3935 0.3935
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0014 0.9368 0.9368
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0003 0.0606 0.0606
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0007 0.3938 0.3938
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0007 0.3938 0.3938
Onchocerca volvulus Bile acid receptor homolog 0.0007 0.3938 1
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Schistosoma mansoni nuclear hormone receptor 0.0003 0.0606 0.0606
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0007 0.3938 0.3938
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.3938 0.3938
Loa Loa (eye worm) hypothetical protein 0.0007 0.3938 0.3938
Brugia malayi Nuclear hormone receptor-like 1 0.0007 0.3938 0.3938
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0007 0.3938 0.3938
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0014 1 1
Plasmodium vivax ATP-dependent DNA helicase Q1, putative 0.0007 0.3695 0.3944
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0007 0.3938 0.3938
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0014 0.9368 0.9368
Trichomonas vaginalis ap endonuclease, putative 0.0014 0.9368 0.9368
Echinococcus multilocularis bloom syndrome protein 0.0014 1 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.3938 0.3938
Trichomonas vaginalis DNA helicase recq, putative 0.0014 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0007 0.3938 0.3938
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0014 0.9368 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0007 0.3938 0.3938
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0003 0.0606 0.0606
Onchocerca volvulus 0.0003 0.0606 0.1538
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Schistosoma mansoni coup transcription factor 0.0007 0.3938 0.3938
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0003 0.0606 0.0606
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0004 0.0963 0.0963
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Entamoeba histolytica recQ family helicase, putative 0.0014 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0014 0.9368 1
Treponema pallidum ATP-dependent DNA helicase 0.0007 0.3935 0.42
Onchocerca volvulus 0.0003 0.0606 0.1538
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0014 1 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0007 0.3935 0.3935
Echinococcus multilocularis thyroid hormone receptor alpha 0.0007 0.3938 0.3938
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0007 0.3935 0.3935
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0007 0.3938 0.3938
Brugia malayi nuclear receptor RXR 0.0004 0.0963 0.0963
Loa Loa (eye worm) hypothetical protein 0.0014 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0003 0.0606 0.0606
Brugia malayi ecdysone receptor 0.0003 0.0606 0.0606
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0007 0.3938 0.3938
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0014 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0007 0.3938 0.3938
Schistosoma mansoni nuclear hormone receptor 0.0003 0.0606 0.0606
Trichomonas vaginalis DNA helicase recq, putative 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.3938 0.3938
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0007 0.3938 0.3938
Trichomonas vaginalis DNA helicase recq1, putative 0.0014 1 1
Echinococcus granulosus bloom syndrome protein 0.0014 1 1
Giardia lamblia Sgs1 DNA helicase, putative 0.0014 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0007 0.3938 0.3938
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0003 0.0606 0.1538
Loa Loa (eye worm) hypothetical protein 0.0007 0.3938 0.3938
Entamoeba histolytica recQ family helicase, putative 0.0007 0.3695 0.3695
Brugia malayi nuclear receptor NHR-67 0.0003 0.0606 0.0606
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0003 0.0606 0.0606
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0007 0.3938 0.3938
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0007 0.3938 0.3938
Loa Loa (eye worm) nuclear receptor NHR-67 0.0003 0.0606 0.0606
Brugia malayi Nuclear hormone receptor-like 1 0.0004 0.0963 0.0963
Loa Loa (eye worm) hypothetical protein 0.0003 0.0606 0.0606
Schistosoma mansoni nuclear receptor 0.0003 0.0606 0.0606
Toxoplasma gondii exonuclease III APE 0.0014 0.9368 0.9368
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0007 0.3938 0.3938
Brugia malayi hypothetical protein 0.0004 0.0963 0.0963
Loa Loa (eye worm) CCR4-NOT transcription complex subunit 6 family protein 0.0003 0.0125 0.0125
Schistosoma mansoni DNA helicase recq5 0.0014 1 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.3938 0.3938
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0007 0.3938 0.3938

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 47.7 nM BindingDB_Patents: Enzyme Assay. Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min. ChEMBL. No reference
IC50 (binding) = 47.7 nM Enzyme Assay BINDINGDB. 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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