TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 334.395 | Formula: C18H14N4OS
H donors: 0 H acceptors: 3 LogP: 3.77 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)Sc1ccc2n(n1)c(nn2)c1ccccc1
InChi: 1S/C18H14N4OS/c1-23-14-8-5-9-15(12-14)24-17-11-10-16-19-20-18(22(16)21-17)13-6-3-2-4-7-13/h2-12H,1H3
InChiKey: NQRIOISUZBMCTP-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	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
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
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
Trypanosoma brucei	unspecified product	0.0014	0.0327	0.2439
Brugia malayi	1,4-alpha-glucan branching enzyme	0.0035	0.1278	0.2062
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0594	0.4434
Schistosoma mansoni	starch branching enzyme II	0.0035	0.1278	0.1749
Brugia malayi	beta-lactamase family protein	0.0037	0.134	0.2162
Echinococcus granulosus	Galectin carbohydrate recognition domain	0.0041	0.1518	0.1377
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.134	0.0793
Echinococcus granulosus	leucine rich repeat serine:threonine protein	0.0071	0.2829	0.333
Trypanosoma brucei	unspecified product	0.0014	0.0327	0.2439
Echinococcus granulosus	trehalose 6 phosphate hydrolase	0.0035	0.1278	0.1019
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1518	0.2449
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1278	0.2062
Mycobacterium ulcerans	beta-lactamase	0.0037	0.134	0.2162
Mycobacterium ulcerans	trehalose synthase TreS	0.0035	0.1278	0.2062
Mycobacterium tuberculosis	Maltooligosyltrehalose synthase TreY	0.0035	0.1278	0.0727
Echinococcus multilocularis	alpha glucosidase	0.0148	0.6198	0.8349
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0594	0.4434
Schistosoma mansoni	alpha-amylase	0.0148	0.6198	0.8484
Loa Loa (eye worm)	hypothetical protein	0.0037	0.134	0.2162
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Mycobacterium ulcerans	trehalose synthase TreS	0.0148	0.6198	1
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.134	1
Mycobacterium tuberculosis	Trehalose synthase TreS	0.0148	0.6198	0.5958
Toxoplasma gondii	glycosyltransferase	0.0035	0.1278	0.9538
Trichomonas vaginalis	amylase, putative	0.0035	0.1278	0.917
Brugia malayi	galectin	0.0041	0.1518	0.2449
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0327	0.2439
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.134	1
Brugia malayi	Galactoside-binding lectin family protein	0.0041	0.1518	0.2449
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0594	0.0813
Mycobacterium ulcerans	hypothetical protein	0.0037	0.134	0.2162
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Entamoeba histolytica	alpha-amylase, putative	0.0035	0.1278	0.122
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0327	0.2439
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.134	0.1111
Mycobacterium tuberculosis	Conserved protein	0.0037	0.134	0.0793
Echinococcus multilocularis	leucine rich repeat serine:threonine protein	0.007	0.2808	0.3299
Mycobacterium ulcerans	lipase LipD	0.0037	0.134	0.2162
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Giardia lamblia	DINP protein human, muc B family	0.002	0.0594	0.4649
Giardia lamblia	1,4-alpha-glucan branching enzyme	0.0035	0.1278	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.134	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.134	0.1111
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0148	0.6198	1
Loa Loa (eye worm)	galectin	0.0041	0.1518	0.2449
Onchocerca volvulus	Galectin homolog	0.0041	0.1518	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.134	0.2162
Loa Loa (eye worm)	hypothetical protein	0.0037	0.134	0.2162
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.134	1
Brugia malayi	Alpha amylase, catalytic domain containing protein	0.0148	0.6198	1
Trichomonas vaginalis	amylase, putative	0.0035	0.1278	0.917
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Mycobacterium tuberculosis	Conserved protein	0.0037	0.134	0.0793
Brugia malayi	Protein kinase domain containing protein	0.007	0.2808	0.4531
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.1278	0.917
Entamoeba histolytica	1,4-alpha-glucan branching enzyme, putative	0.0035	0.1278	0.122
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Brugia malayi	Galactoside-binding lectin family protein	0.0041	0.1518	0.2449
Echinococcus multilocularis	glucan (1,4 alpha), branching enzyme 1	0.0035	0.1278	0.1019
Schistosoma mansoni	alpha-amylase	0.0148	0.6198	0.8484
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0594	0.0959
Brugia malayi	beta-lactamase family protein	0.0037	0.134	0.2162
Entamoeba histolytica	alpha-amylase family protein	0.0035	0.1278	0.122
Toxoplasma gondii	1,4-alpha-glucan-branching enzyme	0.0035	0.1278	0.9538
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Mycobacterium tuberculosis	1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme)	0.0035	0.1278	0.0727
Entamoeba histolytica	1,4-alpha-glucan branching enzyme, putative	0.0035	0.1278	0.122
Leishmania major	DNA polymerase eta, putative	0.002	0.0594	0.4434
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0594	0.0959
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Chlamydia trachomatis	glycogen hydrolase	0.0035	0.1278	0.5
Entamoeba histolytica	beta/alpha-amylase precursor, putative	0.0035	0.1278	0.122
Loa Loa (eye worm)	alpha amylase	0.0148	0.6198	1
Mycobacterium ulcerans	maltooligosyltrehalose synthase TreX	0.0035	0.1278	0.2062
Loa Loa (eye worm)	hypothetical protein	0.0037	0.134	0.2162
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.134	1
Leishmania major	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1518	0.2449
Entamoeba histolytica	alpha-amylase family protein	0.0035	0.1278	0.122
Toxoplasma gondii	alpha amylase, catalytic domain-containing protein	0.0035	0.1278	0.9538
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.134	1
Mycobacterium tuberculosis	Maltooligosyltrehalose trehalohydrolase TreZ	0.0035	0.1278	0.0727
Echinococcus multilocularis	trehalose 6 phosphate hydrolase	0.0035	0.1278	0.1019
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1518	0.2449
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0041	0.1518	0.2449
Mycobacterium ulcerans	maltooligosyltrehalose trehalohydrolase, TreZ	0.0035	0.1278	0.2062
Loa Loa (eye worm)	hypothetical protein	0.0037	0.134	0.2162
Schistosoma mansoni	DNA polymerase eta	0.002	0.0594	0.0813
Echinococcus granulosus	alpha glucosidase	0.0148	0.6198	0.8349
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0041	0.1518	0.2449
Loa Loa (eye worm)	hypothetical protein	0.0037	0.134	0.2162
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.134	0.2162
Loa Loa (eye worm)	TKL/LRRK protein kinase	0.007	0.2808	0.4531
Trypanosoma brucei	DNA polymerase kappa, putative	0.0014	0.0327	0.2439
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.134	1
Trypanosoma brucei	unspecified product	0.002	0.0594	0.4434
Schistosoma mansoni	galectin	0.0041	0.1518	0.2078
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Trypanosoma cruzi	DNA polymerase eta, putative	0.002	0.0594	0.4434
Loa Loa (eye worm)	alpha amylase	0.0148	0.6198	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Mycobacterium ulcerans	maltooligosyltrehalose synthase TreY	0.0035	0.1278	0.2062
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Plasmodium falciparum	DNA repair protein REV1, putative	0.0006	0	0.5
Entamoeba histolytica	alpha-amylase family protein	0.0035	0.1278	0.122
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Loa Loa (eye worm)	hypothetical protein	0.002	0.0594	0.0959
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.134	0.2162
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Loa Loa (eye worm)	galactoside-binding lectin family protein	0.0041	0.1518	0.2449
Echinococcus multilocularis	Galectin, carbohydrate recognition domain	0.0041	0.1518	0.1377
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.134	0.0793
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Trichomonas vaginalis	starch branching enzyme II, putative	0.0035	0.1278	0.917
Schistosoma mansoni	hypothetical protein	0.0173	0.7306	1
Mycobacterium tuberculosis	Conserved protein	0.0037	0.134	0.0793
Mycobacterium ulcerans	DNA polymerase IV	0.002	0.0594	0.0959
Loa Loa (eye worm)	beta-lactamase	0.0037	0.134	0.2162
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Schistosoma mansoni	hypothetical protein	0.0173	0.7306	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.002	0.0594	0.0959
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.134	0.0793
Echinococcus multilocularis	geminin	0.0173	0.7306	1
Mycobacterium leprae	Putative uncharacterized protein ML2045	0.0148	0.6198	1
Chlamydia trachomatis	1,4-alpha-glucan branching enzyme	0.0035	0.1278	0.5
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0594	0.0813
Entamoeba histolytica	alpha-amylase family protein	0.0035	0.1278	0.122
Schistosoma mansoni	alpha-amylase	0.0148	0.6198	0.8484
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.134	0.0793
Trichomonas vaginalis	amylase, putative	0.0035	0.1278	0.917
Mycobacterium ulcerans	glycogen branching protein	0.0035	0.1278	0.2062
Trichomonas vaginalis	alpha-amylase, putative	0.0035	0.1278	0.917
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Entamoeba histolytica	oligo-1,6-glucosidase, putative	0.0148	0.6198	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.134	0.1834
Leishmania major	hypothetical protein, conserved	0.0037	0.134	1
Trypanosoma brucei	DNA polymerase eta, putative	0.002	0.0594	0.4434
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.134	0.1834
Onchocerca volvulus	Galectin homolog	0.0041	0.1518	1
Echinococcus granulosus	geminin	0.0173	0.7306	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.134	0.0793
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.134	0.0793
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.134	1
Echinococcus granulosus	glucan 14 alpha branching enzyme 1	0.0035	0.1278	0.1019
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.134	0.2162
Entamoeba histolytica	alpha-amylase, putative	0.0035	0.1278	0.122
Loa Loa (eye worm)	galectin	0.0041	0.1518	0.2449
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.134	1
Brugia malayi	beta-lactamase	0.0037	0.134	0.2162
Loa Loa (eye worm)	hypothetical protein	0.0037	0.134	0.2162
Brugia malayi	Galactoside-binding lectin family protein	0.0041	0.1518	0.2449
Trichomonas vaginalis	amylase, putative	0.0035	0.1278	0.917
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0594	0.4434
Schistosoma mansoni	hypothetical protein	0.0035	0.1278	0.1749
Mycobacterium ulcerans	glycosidase	0.0035	0.1278	0.2062
Brugia malayi	galectin	0.0041	0.1518	0.2449
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Toxoplasma gondii	ABC1 family protein	0.0037	0.134	1
Toxoplasma gondii	Alpha-amylase AMY3, putative	0.0035	0.1278	0.9538
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0594	0.4434
Entamoeba histolytica	hypothetical protein	0.0035	0.1278	0.122
Schistosoma mansoni	alpha-amylase	0.0148	0.6198	0.8484
Trichomonas vaginalis	esterase, putative	0.0037	0.134	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.134	0.0793
Brugia malayi	ImpB/MucB/SamB family protein	0.002	0.0594	0.0959
Mycobacterium tuberculosis	Probable glucanase GlgE	0.0035	0.1278	0.0727
Mycobacterium tuberculosis	Probable alpha-glucosidase AglA (maltase) (glucoinvertase) (glucosidosucrase) (maltase-glucoamylase) (lysosomal alpha-glucosidas	0.0148	0.6198	0.5958
Schistosoma mansoni	alpha-amylase	0.0148	0.6198	0.8484
Brugia malayi	Galactoside-binding lectin family protein	0.0041	0.1518	0.2449
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0594	0.4434

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 189 ml/min.kg	Clearance in human liver microsomes	ChEMBL.	25113930
IC50 (binding)	= 2110 nM	Inhibition of GST-tagged truncated LRRK2 (unknown origin) using fluorescein-labeled peptide LRRKtide as substrate by LANTHA screen assay in presence of 1 mM ATP	ChEMBL.	25113930

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: CHEMBL3326131

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.

Detailed information for compound 925366