Detailed information for compound 1756266

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.312 | Formula: C19H11F3N4O
  • H donors: 0 H acceptors: 4 LogP: 3.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2n(n1)c(nn2)c1ccccc1)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C19H11F3N4O/c20-19(21,22)14-8-4-7-13(11-14)17(27)15-9-10-16-23-24-18(26(16)25-15)12-5-2-1-3-6-12/h1-11H
  • InChiKey: NDRMPHDEJBISCP-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 leucine-rich repeat kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus multilocularis leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Echinococcus granulosus leucine rich repeat serine:threonine protein Get druggable targets OG5_131478 All targets in OG5_131478
Loa Loa (eye worm) TKL/LRRK protein kinase Get druggable targets OG5_131478 All targets in OG5_131478
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
Schistosoma mansoni nuclear receptor 0.003 0.4059 0.446
Trypanosoma brucei Rab-like 5, small G protein 0.0003 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0065 0.91 0.9164
Brugia malayi nuclear receptor NHR-88 0.0065 0.91 0.9164
Loa Loa (eye worm) hypothetical protein 0.0034 0.4598 0.4631
Brugia malayi nuclear hormone receptor family member odr-7 0.003 0.4059 0.4087
Loa Loa (eye worm) hypothetical protein 0.0034 0.4598 0.4631
Echinococcus multilocularis nuclear receptor nhr 48 0.003 0.4059 0.4087
Loa Loa (eye worm) hypothetical protein 0.0034 0.4598 0.4631
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0065 0.91 0.9164
Brugia malayi orphan nuclear receptor NR2E1 0.003 0.4059 0.4087
Brugia malayi nuclear hormone receptor 0.003 0.4059 0.4087
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0065 0.91 0.9164
Trypanosoma cruzi Rab-like 5, small G protein 0.0003 0 0.5
Schistosoma mansoni zinc finger protein 0.003 0.4059 0.446
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.91 0.9164
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.91 0.9164
Schistosoma mansoni RAR-like nuclear receptor 0.0065 0.91 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0065 0.91 0.9164
Echinococcus multilocularis ecdysone induced protein 78C 0.0065 0.91 0.9164
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0065 0.91 1
Brugia malayi nuclear receptor NHR-67 0.003 0.4059 0.4087
Brugia malayi ecdysteroid receptor 0.0065 0.91 0.9164
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0034 0.4598 0.5053
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0065 0.91 0.9164
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.003 0.4059 0.4087
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.91 0.9164
Trypanosoma cruzi hypothetical protein, conserved 0.0003 0 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0034 0.4598 0.4631
Loa Loa (eye worm) nuclear hormone receptor 0.003 0.4059 0.4087
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0065 0.91 0.9164
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0065 0.91 1
Plasmodium vivax ras-related protein Rab-5A, putative 0.0003 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.91 0.91
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Brugia malayi nuclear receptor RXR 0.003 0.4059 0.4087
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Echinococcus multilocularis leucine rich repeat serine:threonine protein 0.007 0.993 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.003 0.4059 0.4059
Brugia malayi hypothetical protein 0.003 0.4059 0.4087
Onchocerca volvulus 0.0065 0.91 1
Brugia malayi Protein kinase domain containing protein 0.007 0.993 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.003 0.4059 0.4087
Loa Loa (eye worm) nuclear receptor nhr-7B 0.003 0.4059 0.4087
Loa Loa (eye worm) hypothetical protein 0.0034 0.4598 0.4631
Loa Loa (eye worm) hypothetical protein 0.0065 0.91 0.9164
Brugia malayi Steroid receptor seven-up type 2 0.0065 0.91 0.9164
Loa Loa (eye worm) hypothetical protein 0.0065 0.91 0.9164
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.003 0.4059 0.4059
Brugia malayi hypothetical protein 0.0034 0.4598 0.4631
Brugia malayi steroid hormone receptor 0.0065 0.91 0.9164
Echinococcus granulosus thyroid hormone receptor alpha 0.003 0.4059 0.4059
Schistosoma mansoni nuclear receptor nhr-48 0.003 0.4059 0.446
Onchocerca volvulus Bile acid receptor homolog 0.0065 0.91 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.003 0.4059 0.4087
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0065 0.91 1
Plasmodium falciparum ras-related protein Rab-5A 0.0003 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0065 0.91 1
Echinococcus granulosus ecdysone induced protein 78C 0.0065 0.91 0.91
Trypanosoma cruzi hypothetical protein, conserved 0.0003 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0065 0.91 0.9164
Brugia malayi Nuclear hormone receptor E75 0.003 0.4059 0.4087
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0065 0.91 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.91 0.91
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Onchocerca volvulus 0.003 0.4059 0.446
Loa Loa (eye worm) TKL/LRRK protein kinase 0.007 0.993 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.91 0.9164
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.4598 0.4631
Schistosoma mansoni nuclear hormone receptor 0.003 0.4059 0.446
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0065 0.91 0.91
Loa Loa (eye worm) nuclear receptor NHR-67 0.003 0.4059 0.4087
Schistosoma mansoni thyroid hormone receptor 0.0065 0.91 1
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.003 0.4059 0.446
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Trichomonas vaginalis GTP binding protein rare7l, putative 0.0003 0 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0034 0.4598 0.4631
Loa Loa (eye worm) hypothetical protein 0.0065 0.91 0.9164
Schistosoma mansoni steroid hormone receptor ad4bp 0.0065 0.91 1
Trichomonas vaginalis conserved hypothetical protein 0.0003 0 0.5
Trichomonas vaginalis hypothetical protein 0.0003 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0065 0.91 0.91
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0065 0.91 0.9164
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0065 0.91 0.9164
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0065 0.91 0.91
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0065 0.91 1
Brugia malayi nuclear hormone receptor 0.0065 0.91 0.9164
Entamoeba histolytica hypothetical protein 0.0003 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0065 0.91 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.91 0.9164
Echinococcus granulosus nuclear receptor nhr 48 0.003 0.4059 0.4059
Brugia malayi nuclear hormone receptor family member nhr-6 0.003 0.4059 0.4087
Onchocerca volvulus Protein ultraspiracle homolog 0.0065 0.91 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.91 0.9164
Leishmania major hypothetical protein, conserved 0.0003 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.91 0.9164
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0065 0.91 0.9164
Loa Loa (eye worm) hypothetical protein 0.0065 0.91 0.9164
Schistosoma mansoni nuclear receptor 0.003 0.4059 0.446
Loa Loa (eye worm) hypothetical protein 0.0065 0.91 0.9164
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Echinococcus multilocularis thyroid hormone receptor alpha 0.0065 0.91 0.9164
Brugia malayi nuclear receptor RXR 0.0034 0.4598 0.4631
Trypanosoma cruzi hypothetical protein, conserved 0.0003 0 0.5
Brugia malayi hypothetical protein 0.0034 0.4598 0.4631
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0065 0.91 0.9164
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.003 0.4059 0.446
Schistosoma mansoni coup transcription factor 0.0065 0.91 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.003 0.4059 0.446
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Echinococcus granulosus FTZ F1 alpha 0.0065 0.91 0.91
Onchocerca volvulus 0.003 0.4059 0.446
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0065 0.91 0.9164
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Echinococcus multilocularis FTZ F1 alpha 0.0065 0.91 0.9164
Leishmania major hypothetical protein, conserved 0.0003 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0065 0.91 0.9164
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.4059 0.4087
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0065 0.91 0.9164
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0065 0.91 1
Brugia malayi hypothetical protein 0.003 0.4059 0.4087
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.4598 0.4631
Entamoeba histolytica hypothetical protein 0.0003 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0065 0.91 0.9164
Echinococcus multilocularis Nuclear hormone receptor HR96 0.003 0.4059 0.4087
Brugia malayi Nuclear hormone receptor E75 0.003 0.4059 0.4087
Brugia malayi tailless protein 0.003 0.4059 0.4087
Brugia malayi nuclear receptor NHR-88 0.003 0.4059 0.4087
Echinococcus granulosus Nuclear hormone receptor HR96 0.003 0.4059 0.4059
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0065 0.91 0.9164
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.91 0.9164
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.003 0.4059 0.446
Brugia malayi conserved hypotetical protein 0.003 0.4059 0.4087
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.91 0.9164
Loa Loa (eye worm) DR-78 0.003 0.4059 0.4087
Loa Loa (eye worm) hypothetical protein 0.0034 0.4598 0.4631
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0065 0.91 0.9164
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0034 0.4598 0.5053
Loa Loa (eye worm) hypothetical protein 0.003 0.4059 0.4087
Schistosoma mansoni retinoic acid receptor RXR 0.0065 0.91 1
Brugia malayi ecdysone receptor 0.003 0.4059 0.4087
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0065 0.91 0.9164
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0065 0.91 0.91
Schistosoma mansoni nuclear hormone receptor 0.003 0.4059 0.446
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.91 0.9164
Schistosoma mansoni thyroid hormone receptor 0.0065 0.91 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.4059 0.4059
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0065 0.91 0.9164
Loa Loa (eye worm) hypothetical protein 0.0065 0.91 0.9164
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0034 0.4598 0.4598
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0065 0.91 0.9164
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0065 0.91 0.91
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.003 0.4059 0.4087
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.91 0.9164

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.57 uM Inhibition of LRRK2 G2019S mutant (unknown origin) by TR-FRET assay ChEMBL. 23454015
IC50 (binding) = 25 uM Inhibition of wild type LRRK2 (unknown origin) by TR-FRET assay ChEMBL. 23454015

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.