TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 347.394 | Formula: C18H13N5OS
H donors: 1 H acceptors: 3 LogP: 2.46 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cn1ncc(c1)c1cnc(c2c1cc(o2)c1csc2c1ccnc2)N
InChi: 1S/C18H13N5OS/c1-23-8-10(5-22-23)13-6-21-18(19)17-12(13)4-15(24-17)14-9-25-16-7-20-3-2-11(14)16/h2-9H,1H3,(H2,19,21)
InChiKey: UPJJRELFFCGJGA-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	kinase insert domain receptor	Starlite/ChEMBL	References
Homo sapiens	aurora kinase B	Starlite/ChEMBL	References
Homo sapiens	mitogen-activated protein kinase kinase kinase 7	Starlite/ChEMBL	References
Homo sapiens	TGF-beta activated kinase 1/MAP3K7 binding protein 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_132679	All targets in OG5_132679
Trypanosoma congolense	aurora B kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Cryptosporidium hominis	protein kinase (EC 2.7.1.-) p46XlEg22	Get druggable targets OG5_127024	All targets in OG5_127024
Toxoplasma gondii	aurora kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	serine/threonine kinase 12	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	Get druggable targets OG5_127024	All targets in OG5_127024
Loa Loa (eye worm)	AUR protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Trypanosoma brucei gambiense	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium yoelii	Protein kinase domain, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus granulosus	5'partial\|3'partial\|mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Cryptosporidium parvum	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	kinase protein	Get druggable targets OG5_132679	All targets in OG5_132679
Plasmodium falciparum	serine/threonine protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Loa Loa (eye worm)	AUR protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma cruzi	aurora B kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase 7	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Plasmodium knowlesi	serine/threonine protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	serine/threonine-protein kinase 6	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium berghei	serine/threonine protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania mexicana	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Neospora caninum	hypothetical protein	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Echinococcus multilocularis	aurora kinase A	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TKL/MLK/TAK1 protein kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Schistosoma mansoni	protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania major	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Giardia lamblia	Aurora kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Brugia malayi	serine/threonine protein kinase 6	Get druggable targets OG5_127024	All targets in OG5_127024
Loa Loa (eye worm)	AUR protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium yoelii	putative protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_127024	All targets in OG5_127024
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Echinococcus multilocularis	kinase protein	Get druggable targets OG5_132679	All targets in OG5_132679
Trichomonas vaginalis	AGC family protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	serine:threonine protein kinase 12 B	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	serine/threonine protein kinase 6, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus granulosus	3'partial\|mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Schistosoma japonicum	Serine/threonine-protein kinase 12, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus granulosus	serine:threonine protein kinase 12 B	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase , putative	Get druggable targets OG5_127024	All targets in OG5_127024
Entamoeba histolytica	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Candida albicans	likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu	Get druggable targets OG5_127024	All targets in OG5_127024
Schistosoma japonicum	ko:K08850 aurora kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania braziliensis	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	Get druggable targets OG5_132679	All targets in OG5_132679
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Trypanosoma brucei	aurora B kinase	Get druggable targets OG5_127024	All targets in OG5_127024
Plasmodium vivax	serine/threonine protein kinase 6, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania infantum	protein kinase, putative	Get druggable targets OG5_127024	All targets in OG5_127024
Echinococcus granulosus	aurora kinase A	Get druggable targets OG5_127024	All targets in OG5_127024
Leishmania donovani	Aurora I-related kinase	Get druggable targets OG5_127024	All targets in OG5_127024

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma brucei	mitogen-activated protein kinase 5	aurora kinase B	303 aa	299 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tyrosine kinase	0.001	0.0078	0.0078
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0185	0.3919	0.3919
Echinococcus granulosus	BC026374 protein S09 family	0.0078	0.1571	0.1571
Brugia malayi	hypothetical protein	0.0078	0.1571	0.1571
Schistosoma mansoni	BC026374 protein (S09 family)	0.0078	0.1571	0.1571
Echinococcus multilocularis	roundabout 2	0.0018	0.0247	0.0247
Onchocerca volvulus		0.0078	0.1571	0.4296
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0078	0.1571	0.1571
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.0103	0.0103
Loa Loa (eye worm)	acetylcholinesterase 1	0.0462	1	1
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0068	0.1352	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0078	0.1571	0.5
Onchocerca volvulus		0.0078	0.1571	0.4296
Echinococcus granulosus	defective proboscis extension response	0.0011	0.0103	0.0103
Brugia malayi	Carboxylesterase family protein	0.0462	1	1
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0007	0.0012	0.0012
Echinococcus multilocularis	aurora kinase A	0.0068	0.1352	0.1352
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0078	0.1571	0.5
Brugia malayi	Carboxylesterase family protein	0.0078	0.1571	0.1571
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1571	0.1571
Schistosoma mansoni	protein kinase	0.0068	0.1352	0.1352
Echinococcus granulosus	5'partial\|3'partial\|mitogen activated protein kinase kinase kinase	0.0107	0.2204	0.2204
Echinococcus multilocularis	kinase protein	0.0107	0.2204	0.2204
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0107	0.2204	0.2204
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1571	0.1571
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.0103	0.0103
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0078	0.1571	0.1571
Echinococcus granulosus	neuroglian	0.0014	0.0166	0.0166
Brugia malayi	Carboxylesterase family protein	0.0078	0.1571	0.1571
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase 7	0.0107	0.2204	0.2204
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0078	0.1571	0.1571
Echinococcus granulosus	carboxylesterase 5A	0.0462	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0103	0.0103
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.011	0.227	0.227
Loa Loa (eye worm)	carboxylesterase	0.0078	0.1571	0.1571
Toxoplasma gondii	aurora kinase	0.0068	0.1352	0.5
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1571	0.1571
Echinococcus granulosus	roundabout 2	0.0018	0.0247	0.0247
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0078	0.1571	0.1571
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0068	0.1352	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0103	0.0103
Echinococcus granulosus	Immunoglobulin	0.0011	0.0103	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1571	0.1571
Schistosoma mansoni	vesicular amine transporter	0.0011	0.0103	0.0103
Entamoeba histolytica	protein kinase, putative	0.0068	0.1352	0.5
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0068	0.1352	0.5
Echinococcus multilocularis	neuroglian	0.0014	0.0166	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0103	0.0103
Echinococcus granulosus	acetylcholinesterase	0.0462	1	1
Brugia malayi	serine/threonine protein kinase 6	0.0068	0.1352	0.1352
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0068	0.1352	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0078	0.1571	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0078	0.1571	0.1571
Giardia lamblia	Aurora kinase	0.0068	0.1352	0.5
Brugia malayi	serine/threonine kinase 12	0.0068	0.1352	0.1352
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0103	0.0103
Trichomonas vaginalis	spcc417.12 protein, putative	0.0078	0.1571	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0103	0.0103
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0107	0.2204	0.2204
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0247	0.0247
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0185	0.3919	0.3919
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0247	0.0247
Brugia malayi	Fibronectin type III domain containing protein	0.0011	0.0103	0.0103
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0184	0.0184
Onchocerca volvulus	Tyrosine kinase homolog	0.0173	0.3656	1
Echinococcus granulosus	acetylcholinesterase	0.0462	1	1
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0011	0.0103	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1571	0.1571
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.0103	0.0103
Onchocerca volvulus		0.0167	0.3514	0.9613
Echinococcus multilocularis	para nitrobenzyl esterase	0.0078	0.1571	0.1571
Echinococcus multilocularis	acetylcholinesterase	0.0462	1	1
Loa Loa (eye worm)	hypothetical protein	0.0462	1	1
Schistosoma mansoni	acetylcholinesterase	0.0078	0.1571	0.1571
Echinococcus multilocularis	carboxylesterase 5A	0.0462	1	1
Brugia malayi	Carboxylesterase family protein	0.0078	0.1571	0.1571
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0103	0.0103
Loa Loa (eye worm)	AUR protein kinase	0.0068	0.1352	0.1352
Loa Loa (eye worm)	AUR protein kinase	0.0068	0.1352	0.1352
Brugia malayi	Carboxylesterase family protein	0.0078	0.1571	0.1571
Entamoeba histolytica	protein kinase, putative	0.0068	0.1352	0.5
Loa Loa (eye worm)	carboxylesterase	0.0078	0.1571	0.1571
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1571	0.1571
Leishmania major	protein kinase, putative	0.0068	0.1352	0.5
Echinococcus granulosus	3'partial\|mitogen activated protein kinase kinase kinase	0.0107	0.2204	0.2204
Loa Loa (eye worm)	hypothetical protein	0.0462	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0103	0.0103
Loa Loa (eye worm)	AUR protein kinase	0.0068	0.1352	0.1352
Loa Loa (eye worm)	hypothetical protein	0.0078	0.1571	0.1571
Echinococcus multilocularis	acetylcholinesterase	0.0462	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0078	0.1571	0.5
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0068	0.1352	0.1352
Echinococcus granulosus	para nitrobenzyl esterase	0.0078	0.1571	0.1571
Trypanosoma brucei	aurora B kinase	0.0068	0.1352	0.5
Onchocerca volvulus		0.0078	0.1571	0.4296
Schistosoma mansoni	gliotactin	0.0078	0.1571	0.1571
Schistosoma mansoni	cell adhesion molecule	0.0015	0.0184	0.0184
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0462	1	1
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.0107	0.2204	0.2204
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.011	0.227	0.227
Schistosoma mansoni	nephrin	0.0014	0.0166	0.0166
Entamoeba histolytica	protein kinase , putative	0.0068	0.1352	0.5
Echinococcus granulosus	aurora kinase A	0.0068	0.1352	0.1352
Brugia malayi	Protein kinase domain containing protein	0.011	0.227	0.227
Brugia malayi	serine/threonine-protein kinase 6	0.0068	0.1352	0.1352
Trypanosoma cruzi	aurora B kinase, putative	0.0068	0.1352	0.5
Echinococcus multilocularis	neuroligin	0.0078	0.1571	0.1571
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0068	0.1352	0.1352
Onchocerca volvulus		0.0078	0.1571	0.4296
Entamoeba histolytica	protein kinase domain containing protein	0.0068	0.1352	0.5
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0078	0.1571	0.5
Brugia malayi	hypothetical protein	0.0011	0.0103	0.0103
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0078	0.1571	0.1571
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.1352	0.1352
Echinococcus granulosus	neuroligin	0.0078	0.1571	0.1571
Echinococcus multilocularis	Immunoglobulin	0.0011	0.0103	0.0103
Echinococcus granulosus	twitchin	0.0015	0.0178	0.0178
Onchocerca volvulus		0.0078	0.1571	0.4296
Loa Loa (eye worm)	TKL/MLK/TAK1 protein kinase	0.011	0.227	0.227
Loa Loa (eye worm)	carboxylesterase	0.0462	1	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0184	0.0184
Echinococcus multilocularis	kinase protein	0.0107	0.2204	0.2204
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0068	0.1352	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0078	0.1571	0.1571

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.15 uM	Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP	ChEMBL.	23856049
IC50 (binding)	= 0.19 uM	Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation	ChEMBL.	23856049
IC50 (binding)	= 3 uM	Inhibition of aurora B kinase in human HT-29 cells assessed as inhibition of histone H3 S10 phosphorylation	ChEMBL.	23856049
IC50 (binding)	= 3.4 uM	Inhibition of KDR autophosphorylation overexpressed in VEGF-stimulated human HEK293 cells	ChEMBL.	23856049

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: CHEMBL2408617

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 1772672