TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.379 | Formula: C18H20F3N5O2
H donors: 2 H acceptors: 3 LogP: 3.2 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1Nc1ncc(c(n1)NC)C(F)(F)F)C(=O)N1CCCC1
InChi: 1S/C18H20F3N5O2/c1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-6-5-11(9-14(13)28-2)16(27)26-7-3-4-8-26/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,22,23,24,25)
InChiKey: SUQVIRKGFHKQGT-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	leucine-rich repeat kinase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	TKL/LRRK protein kinase	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
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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Pre-SET motif family protein	0.0026	0.1126	0.1285
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0007	0.0172	0.0241
Brugia malayi	Nuclear hormone receptor-like 1	0.0007	0.0172	0.0196
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0007	0.0172	0.0241
Echinococcus multilocularis	FTZ F1 alpha	0.0007	0.0172	0.0241
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0003	0.0018	0.0021
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0031	0.1389	0.1953
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0007	0.0172	0.0196
Brugia malayi	photoreceptor-specific nuclear receptor	0.0007	0.0172	0.0196
Echinococcus granulosus	jun protein	0.0073	0.3446	0.4847
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0026	0.1126	0.1584
Entamoeba histolytica	hypothetical protein	0.0031	0.1389	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0007	0.0172	0.0241
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0031	0.1389	0.1953
Schistosoma mansoni	coup transcription factor	0.0007	0.0172	0.0241
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0007	0.0172	0.0196
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0003	0.0018	0.0026
Brugia malayi	Protein kinase domain containing protein	0.007	0.3303	0.3767
Schistosoma mansoni	hypothetical protein	0.0148	0.711	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0026	0.1126	0.1584
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0007	0.0172	0.0196
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0007	0.0172	0.0196
Schistosoma mansoni	retinoic acid receptor RXR	0.0007	0.0172	0.0241
Entamoeba histolytica	hypothetical protein	0.0031	0.1389	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0007	0.0172	0.0241
Brugia malayi	hypothetical protein	0.0003	0.0018	0.0021
Brugia malayi	Nuclear hormone receptor-like 1	0.0003	0.0018	0.0021
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0172	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0018	0.0021
Trichomonas vaginalis	set domain proteins, putative	0.0206	1	0.5
Echinococcus granulosus	leucine rich repeat serine:threonine protein	0.0071	0.3326	0.4678
Schistosoma mansoni	nuclear hormone receptor	0.0007	0.0172	0.0241
Brugia malayi	steroid hormone receptor	0.0007	0.0172	0.0196
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0007	0.0172	0.0241
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0007	0.0172	0.0241
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0003	0.0018	0.0026
Schistosoma mansoni	hypothetical protein	0.0045	0.2064	0.2902
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0025	0.1079	0.1518
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0007	0.0172	0.0196
Echinococcus granulosus	FTZ F1 alpha	0.0007	0.0172	0.0241
Entamoeba histolytica	hypothetical protein	0.0031	0.1389	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0007	0.0172	0.0241
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0007	0.0172	0.0196
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0007	0.0172	0.0196
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0007	0.0172	0.0196
Echinococcus granulosus	histone lysine methyltransferase setb	0.0026	0.1126	0.1584
Echinococcus multilocularis	geminin	0.0148	0.711	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0073	0.3446	0.4847
Onchocerca volvulus	Protein ultraspiracle homolog	0.0007	0.0172	0.0172
Schistosoma mansoni	RAR-like nuclear receptor	0.0007	0.0172	0.0241
Onchocerca volvulus	Bile acid receptor homolog	0.0007	0.0172	0.0172
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0007	0.0172	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0172	0.0196
Onchocerca volvulus		0.0026	0.1126	0.1126
Onchocerca volvulus		0.0057	0.2673	0.2673
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0026	0.1126	0.1584
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0007	0.0172	0.0196
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0007	0.0172	0.0241
Brugia malayi	hypothetical protein	0.0107	0.5098	0.5815
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0007	0.0172	0.0172
Brugia malayi	nuclear receptor RXR	0.0003	0.0018	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0018	0.0021
Loa Loa (eye worm)	steroid hormone receptor	0.0007	0.0172	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0107	0.5098	0.5815
Brugia malayi	Pre-SET motif family protein	0.0181	0.8768	1
Schistosoma mansoni	hypothetical protein	0.0148	0.711	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0073	0.3446	0.4847
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0007	0.0172	0.0241
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0007	0.0172	0.0241
Schistosoma mansoni	hypothetical protein	0.0031	0.1389	0.1953
Plasmodium vivax	SET domain protein, putative	0.0026	0.1126	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0007	0.0172	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0172	0.0196
Brugia malayi	hypothetical protein	0.0003	0.0018	0.0021
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0026	0.1126	0.1584
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0007	0.0172	0.0196
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0007	0.0172	0.0196
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0007	0.0172	0.0241
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0007	0.0172	0.0241
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0007	0.0172	0.0196
Brugia malayi	hypothetical protein	0.0031	0.1389	0.1584
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0003	0.0018	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0172	0.0196
Brugia malayi	ecdysteroid receptor	0.0007	0.0172	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0172	0.0196
Entamoeba histolytica	hypothetical protein	0.0031	0.1389	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0007	0.0172	0.0196
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0026	0.1126	0.5
Schistosoma mansoni	jun-related protein	0.0059	0.2772	0.3899
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0018	0.0021
Echinococcus multilocularis	jun protein	0.0073	0.3446	0.4847
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0007	0.0172	0.0196
Schistosoma mansoni	hypothetical protein	0.0059	0.2772	0.3899
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0007	0.0172	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1126	0.1285
Brugia malayi	nuclear hormone receptor	0.0007	0.0172	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0018	0.0021
Echinococcus granulosus	ecdysone induced protein 78C	0.0007	0.0172	0.0241
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0007	0.0172	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0172	0.0196
Loa Loa (eye worm)	TKL/LRRK protein kinase	0.007	0.3303	0.3767
Brugia malayi	Nuclear hormone receptor-like 1	0.0003	0.0018	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0003	0.0018	0.0021
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0003	0.0018	0.0026
Echinococcus granulosus	geminin	0.0148	0.711	1
Onchocerca volvulus	Huntingtin homolog	0.0107	0.5098	0.5098
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0026	0.1126	0.1584
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0007	0.0172	0.0241
Echinococcus multilocularis	ecdysone induced protein 78C	0.0007	0.0172	0.0241
Onchocerca volvulus		0.0007	0.0172	0.0172
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0007	0.0172	0.0196
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0007	0.0172	0.0196
Brugia malayi	hypothetical protein	0.0057	0.2673	0.3049
Onchocerca volvulus	Huntingtin homolog	0.0107	0.5098	0.5098
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0172	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0107	0.5098	0.5815
Schistosoma mansoni	transcription factor LCR-F1	0.0031	0.1389	0.1953
Brugia malayi	bZIP transcription factor family protein	0.0073	0.3446	0.3931
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0007	0.0172	0.0241
Brugia malayi	nuclear receptor NHR-88	0.0007	0.0172	0.0196
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0007	0.0172	0.0241
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0007	0.0172	0.0241
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0181	0.8768	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0007	0.0172	0.0241
Schistosoma mansoni	thyroid hormone receptor	0.0007	0.0172	0.0241
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0026	0.1126	0.1584
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0172	0.0196
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0007	0.0172	0.0241
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0172	0.0196
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0007	0.0172	0.0196
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0007	0.0172	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0071	0.3348	0.3818
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0007	0.0172	0.0241
Echinococcus multilocularis	leucine rich repeat serine:threonine protein	0.007	0.3303	0.4645
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0007	0.0172	0.0241

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4.1 nM	BindingDB_Patents: LabChip Assay. This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In a polypropylene plate, LRRK2, fluorescently-labeled peptide substrate, ATP and test compound were incubated together. Using a LabChip 3000 (Caliper Life Sciences), after the reaction the substrate was separated by capillary electrophoresis into two populations: phosphorylated and unphosphorylated. The relative amounts of each were quantitated by fluorescence intensity.	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

ChEMBL: CHEMBL3643961

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1962114