Detailed information for compound 1075659

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.846 | Formula: C22H17ClF2N4O
  • H donors: 1 H acceptors: 2 LogP: 4.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CNC(=O)c1nn(c(c1C)n1cccc1)c1ccc(cc1F)F
  • InChi: 1S/C22H17ClF2N4O/c1-14-20(21(30)26-13-15-4-6-16(23)7-5-15)27-29(22(14)28-10-2-3-11-28)19-9-8-17(24)12-18(19)25/h2-12H,13H2,1H3,(H,26,30)
  • InChiKey: DGESZTOAFNIFQP-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 cannabinoid receptor 2 (macrophage) Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL 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
Loa Loa (eye worm) hypothetical protein 0.0012 0.096 0.066
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.3019 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.3019 0.5
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0028 0.5001 0.4835
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0935 0.0633
Trypanosoma brucei target of rapamycin kinase 3, putative 0.002 0.3137 0.4987
Leishmania major phosphatidylinositol 3-related kinase, putative 0.002 0.3137 0.9239
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.002 0.3137 0.5386
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.096 0.192
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0935 0.0633
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0935 0.0633
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.3019 0.5
Giardia lamblia GTOR 0.002 0.3137 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0935 0.0633
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0935 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0935 0.0633
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.002 0.3137 0.4987
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0935 0.0633
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.002 0.3137 0.5386
Schistosoma mansoni ap endonuclease 0.002 0.3019 0.2787
Schistosoma mansoni coup transcription factor 0.0011 0.0935 0.0633
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0935 0.0633
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0012 0.096 0.066
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0028 0.5001 1
Brugia malayi steroid hormone receptor 0.0011 0.0935 0.0633
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0935 0.0633
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0935 0.0633
Leishmania major phosphatidylinositol kinase related protein, putative 0.002 0.3146 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.002 0.3146 0.541
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.096 0.192
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0935 0.0633
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0935 0.0633
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.4041 0.7623
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.3019 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.096 0.192
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0935 0.0633
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.002 0.3137 0.4987
Loa Loa (eye worm) hypothetical protein 0.0011 0.0935 0.0633
Loa Loa (eye worm) hypothetical protein 0.0011 0.0935 0.0633
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0935 0.0633
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.002 0.3137 0.2909
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.3019 0.2787
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0935 0.0633
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.3019 0.5096
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0935 0.0633
Brugia malayi nuclear hormone receptor 0.0011 0.0935 0.0633
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0935 0.0633
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.3019 0.2787
Trichomonas vaginalis ap endonuclease, putative 0.002 0.3019 0.6037
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Trichomonas vaginalis ap endonuclease, putative 0.002 0.3019 0.6037
Toxoplasma gondii target of rapamycin (TOR), putative 0.002 0.3137 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.1282 0.2563
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.002 0.3137 0.2909
Loa Loa (eye worm) hypothetical protein 0.0024 0.4041 0.3843
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0935 0.0633
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0935 0.0633
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0935 0.0633
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0935 0.0633
Brugia malayi ecdysteroid receptor 0.0011 0.0935 0.0633
Loa Loa (eye worm) hypothetical protein 0.0011 0.0935 0.0633
Trypanosoma cruzi target of rapamycin kinase 3 0.002 0.3137 0.5386
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.3019 0.5096
Echinococcus multilocularis serine protein kinase ATM 0.0028 0.5001 0.4835
Loa Loa (eye worm) hypothetical protein 0.0013 0.1282 0.0992
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Trichomonas vaginalis PIKK family atypical protein kinase 0.0013 0.1282 0.2563
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.096 0.192
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0935 0.0633
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.002 0.3137 0.2909
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.096 0.192
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0935 0.0633
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0935 0.0633
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.3137 0.2909
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0935 0.0633
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.002 0.3137 0.5386
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.3137 0.2909
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.096 0.192
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.3137 0.2909
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0935 0.0633
Schistosoma mansoni ap endonuclease 0.002 0.3019 0.2787
Loa Loa (eye worm) hypothetical protein 0.0011 0.0935 0.0633
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.002 0.3137 0.2909
Leishmania major phosphatidylinositol 3-kinase, putative 0.002 0.3137 0.9239
Trichomonas vaginalis PIKK family atypical protein kinase 0.0012 0.096 0.192
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Brugia malayi nuclear receptor NHR-88 0.0011 0.0935 0.0633
Trichomonas vaginalis conserved hypothetical protein 0.0009 0.0322 0.0643
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0935 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.002 0.3137 0.9239
Entamoeba histolytica hypothetical protein 0.0028 0.5001 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.002 0.3137 0.5386
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0935 0.0633
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.002 0.3137 0.5386
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.3019 0.4672
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0935 0.0633
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.002 0.3137 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.3019 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.3019 0.5
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0028 0.5001 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0935 0.0633
Onchocerca volvulus 0.0011 0.0935 0.5
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.5001 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0935 0.0633
Echinococcus granulosus serine protein kinase ATM 0.0028 0.5001 0.4835
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.002 0.3137 0.9239
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0935 0.0633
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.3019 0.2787
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0935 0.0633
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0935 0.0633
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0935 0.0633
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0012 0.096 0.066
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.3137 0.2909
Schistosoma mansoni fkbp-rapamycin associated protein 0.0012 0.096 0.066
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.3019 0.5096
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Toxoplasma gondii exonuclease III APE 0.002 0.3019 0.4672
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.002 0.3137 0.2909
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.002 0.3137 0.9239
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.002 0.3137 0.2909
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.3019 0.2787
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0012 0.096 0.066
Loa Loa (eye worm) hypothetical protein 0.0011 0.0935 0.0633
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0935 0.0633
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0935 0.0633
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0028 0.5001 0.4835
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0935 0.0633
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0935 0.0633
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.002 0.3137 0.5386
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.002 0.3137 0.4987
Loa Loa (eye worm) hypothetical protein 0.0011 0.0935 0.0633
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0935 0.0633
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0935 0.0633
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0935 0.0633
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0935 0.0633
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0935 0.0633
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0935 0.5
Toxoplasma gondii FATC domain-containing protein 0.0028 0.5001 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.002 0.3137 0.6272
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0935 0.0633

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 340 nM Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells ChEMBL. 19595596
Ki (binding) = 3400 nM Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells ChEMBL. 19595596

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.