TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 301.407 | Formula: C16H19N3OS
H donors: 1 H acceptors: 1 LogP: 4.14 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1csc(n1)N/N=C(/CCC=C)\C
InChi: 1S/C16H19N3OS/c1-4-5-6-12(2)18-19-16-17-15(11-21-16)13-7-9-14(20-3)10-8-13/h4,7-11H,1,5-6H2,2-3H3,(H,17,19)/b18-12+
InChiKey: IXXVPOHARSRRQG-LDADJPATSA-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

No curated genes were found associated with this compound

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Leishmania major	prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative	0.0038	0.0584	1
Trypanosoma cruzi	hexose transporter, putative	0.0018	0.0148	0.1383
Leishmania major	prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative	0.0038	0.0584	1
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0033	0.0479	0.2221
Onchocerca volvulus		0.0015	0.0078	0.5
Trypanosoma cruzi	hexose transporter, putative	0.0033	0.0488	0.8107
Plasmodium falciparum	calcium-dependent protein kinase 4	0.0033	0.0479	0.0404
Trichomonas vaginalis	conserved hypothetical protein	0.0108	0.2156	1
Onchocerca volvulus		0.0015	0.0078	0.5
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0033	0.0479	0.2221
Toxoplasma gondii	calcium-dependent protein kinase CDPK2A	0.0033	0.0479	0.0617
Schistosoma mansoni	lysyl-tRNA synthetase	0.0024	0.0278	0.129
Giardia lamblia	Prolyl-tRNA synthetase	0.0032	0.0464	1
Brugia malayi	Bifunctional aminoacyl-tRNA synthetase	0.0032	0.0464	0.1855
Entamoeba histolytica	protein kinase, putative	0.0033	0.0479	1
Schistosoma mansoni	glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs)	0.0032	0.0464	0.2151
Entamoeba histolytica	protein kinase, putative	0.0033	0.0479	1
Trypanosoma cruzi	prolyl-tRNA synthetase, putative	0.0038	0.0584	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0322	0.481
Trypanosoma brucei	lysyl-tRNA synthetase, putative	0.0024	0.0278	0.395
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0033	0.0488	0.8107
Leishmania major	glucose transporter/membrane transporter D2, putative	0.0033	0.0488	0.8107
Brugia malayi	bifunctional aminoacyl-tRNA synthetase	0.0032	0.0464	0.1855
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0328	0.1375
Leishmania major	glucose transporter, lmgt3	0.0033	0.0488	0.8107
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Onchocerca volvulus		0.0015	0.0078	0.5
Echinococcus granulosus	glutamyl tRNA synthetase cytoplasmic	0.0032	0.0464	0.2151
Schistosoma mansoni	glucose transport protein	0.0108	0.2156	1
Loa Loa (eye worm)	calcium/calmodulin-dependent protein kinase ID	0.0033	0.0479	0.2088
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0108	0.2156	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0322	0.481
Onchocerca volvulus		0.0015	0.0078	0.5
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type 1	0.0033	0.0479	0.2221
Plasmodium vivax	calcium-dependent protein kinase 3, putative	0.0033	0.0479	0.0404
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0033	0.0479	0.2221
Toxoplasma gondii	calcium-dependent protein kinase CDPK2B	0.0033	0.0479	0.0617
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0108	0.2156	1
Plasmodium falciparum	mitogen-activated protein kinase 2	0.0174	0.3645	0.3595
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0108	0.2156	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Trypanosoma brucei	glucose transporter, putative	0.0033	0.0488	0.8107
Echinococcus granulosus	solute carrier family 22	0.0015	0.0078	0.0364
Mycobacterium ulcerans	lysyl-tRNA synthetase	0.0024	0.0278	1
Giardia lamblia	Lysyl-tRNA synthetase	0.0024	0.0278	0.5182
Echinococcus multilocularis	calcium dependent protein kinase	0.0031	0.0433	0.2008
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0033	0.0479	0.2221
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Toxoplasma gondii	lysine-tRNA ligase	0.0024	0.0278	0.0308
Trichomonas vaginalis	sugar transporter, putative	0.0033	0.0488	0.1973
Mycobacterium tuberculosis	Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase)	0.002	0.0197	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Toxoplasma gondii	facilitative glucose transporter GT1	0.0108	0.2156	0.3201
Onchocerca volvulus		0.0015	0.0078	0.5
Trichomonas vaginalis	prolyl-tRNA synthetase, putative	0.0032	0.0464	0.1855
Trypanosoma brucei	glucose transporter 1E	0.0033	0.0488	0.8107
Brugia malayi	Cam kinase protein 1	0.0033	0.0479	0.1927
Schistosoma mansoni	hypothetical protein	0.0108	0.2156	1
Trypanosoma cruzi	hexose transporter, putative	0.0033	0.0488	0.8107
Toxoplasma gondii	protein kinase, putative	0.0304	0.6569	1
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0033	0.0488	0.8107
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0322	0.481
Loa Loa (eye worm)	sugar transporter	0.0015	0.0078	0.0199
Echinococcus granulosus	synaptic vesicle 2 protein	0.0015	0.0078	0.0364
Onchocerca volvulus		0.0015	0.0078	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0488	0.1973
Onchocerca volvulus		0.0015	0.0078	0.5
Leishmania major	glucose transporter, lmgt1	0.0033	0.0488	0.8107
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0488	0.1973
Schistosoma mansoni	glucose transporter	0.0015	0.0078	0.0364
Plasmodium vivax	hexose transporter	0.0108	0.2156	0.2094
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0108	0.2156	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0479	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Trichomonas vaginalis	glucose transporter, putative	0.0033	0.0488	0.1973
Loa Loa (eye worm)	sugar transporter	0.0108	0.2156	1
Echinococcus multilocularis	General substrate transporter	0.0092	0.1816	0.8423
Onchocerca volvulus		0.0015	0.0078	0.5
Onchocerca volvulus		0.0015	0.0078	0.5
Schistosoma mansoni	protein kinase	0.0033	0.0479	0.2221
Trypanosoma brucei	glucose transporter, putative	0.0033	0.0488	0.8107
Schistosoma mansoni	sugar transporter	0.0015	0.0078	0.0364
Schistosoma mansoni	protein kinase	0.0033	0.0479	0.2221
Schistosoma mansoni	glucose transport protein	0.0108	0.2156	1
Plasmodium falciparum	protein kinase 7	0.0304	0.6569	0.6542
Plasmodium falciparum	calcium-dependent protein kinase 3	0.0033	0.0479	0.0404
Trypanosoma cruzi	hexose transporter, putative	0.0033	0.0488	0.8107
Toxoplasma gondii	cell-cycle-associated protein kinase MAPK, putative	0.0174	0.3645	0.5495
Trypanosoma cruzi	prolyl-tRNA synthetase, putative	0.0038	0.0584	1
Brugia malayi	Sugar transporter family protein	0.0108	0.2156	1
Echinococcus granulosus	calcium dependent protein kinase	0.0031	0.0433	0.2008
Loa Loa (eye worm)	CAMK/CAMK2 protein kinase	0.0033	0.0479	0.2088
Plasmodium falciparum	hexose transporter	0.0108	0.2156	0.2094
Echinococcus multilocularis	synaptic vesicle 2 protein	0.0015	0.0078	0.0364
Echinococcus multilocularis	lysyl tRNA synthetase	0.0024	0.0278	0.129
Plasmodium vivax	proline--tRNA ligase, putative	0.0038	0.0584	0.051
Echinococcus granulosus	lysyl tRNA synthetase	0.0024	0.0278	0.129
Onchocerca volvulus		0.0015	0.0078	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0278	0.1141
Wolbachia endosymbiont of Brugia malayi	major facilitator superfamily permease	0.0015	0.0078	0.5
Trypanosoma brucei	calcium/calmodulin-dependent protein kinase, putative	0.0033	0.0479	0.7919
Echinococcus multilocularis	solute carrier family 22	0.0015	0.0078	0.0364
Chlamydia trachomatis	lysine--tRNA ligase	0.0024	0.0278	0.5
Schistosoma mansoni	sugar transporter	0.0015	0.0078	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Mycobacterium leprae	Probable prolyl tRNA synthetase ProS	0.0032	0.0464	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Schistosoma mansoni	glucose transport protein	0.0108	0.2156	1
Plasmodium vivax	calcium-dependent protein kinase 4, putative	0.0033	0.0479	0.0404
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0322	0.0245
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase type	0.0033	0.0479	0.2221
Plasmodium falciparum	calcium-dependent protein kinase 5	0.0033	0.0479	0.0404
Onchocerca volvulus		0.0015	0.0078	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0033	0.0479	0.1927
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0015	0.0078	0.0199
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0322	0.0245
Schistosoma mansoni	sugar transporter	0.0015	0.0078	0.0364
Onchocerca volvulus		0.0015	0.0078	0.5
Trypanosoma brucei	glucose transporter, putative	0.0033	0.0488	0.8107
Trichomonas vaginalis	lysyl-tRNA synthetase, putative	0.0021	0.0212	0.0641
Trichomonas vaginalis	sugar transporter, putative	0.0033	0.0488	0.1973
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0464	0.2017
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Schistosoma mansoni	protein kinase	0.0033	0.0479	0.2221
Schistosoma mansoni	nuclear transcription factor X-box binding 1 (nfx1)	0.0015	0.0078	0.0364
Schistosoma mansoni	sugar transporter	0.0015	0.0078	0.0364
Echinococcus multilocularis	solute carrier family 22	0.0015	0.0078	0.0364
Trypanosoma brucei	glucose transporter, putative	0.0033	0.0488	0.8107
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Schistosoma mansoni	lysyl-tRNA synthetase	0.0024	0.0278	0.129
Mycobacterium ulcerans	lysyl-tRNA synthetase	0.0024	0.0278	1
Mycobacterium leprae	Possible lysyl-tRNA synthetase 2 LysX	0.0024	0.0278	0.3046
Trypanosoma brucei	bifunctional aminoacyl-tRNA synthetase, putative	0.0038	0.0584	1
Schistosoma mansoni	glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs)	0.0032	0.0464	0.2151
Trypanosoma cruzi	hexose transporter	0.0033	0.0488	0.8107
Echinococcus multilocularis	solute carrier family 22	0.0015	0.0078	0.0364
Echinococcus multilocularis	Sugar transporter ERD6 protein	0.0015	0.0078	0.0364
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Toxoplasma gondii	calcium-dependent protein kinase CDPK3	0.0033	0.0479	0.0617
Plasmodium vivax	lysine--tRNA ligase, putative	0.0024	0.0278	0.0201
Plasmodium falciparum	proline--tRNA ligase	0.0038	0.0584	0.051
Plasmodium vivax	calcium-dependent protein kinase 1, putative	0.0033	0.0479	0.0404
Plasmodium vivax	calcium-dependent protein kinase, putative	0.0033	0.0479	0.0404
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0322	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0322	0.1346
Mycobacterium tuberculosis	Lysyl-tRNA synthetase 2 LysX	0.002	0.0197	1
Loa Loa (eye worm)	major facilitator superfamily transporter	0.0015	0.0078	0.0199
Brugia malayi	Calcium/calmodulin-dependent protein kinase type II alpha chain	0.0033	0.0479	0.1927
Echinococcus multilocularis	glutamyl tRNA synthetase cytoplasmic	0.0032	0.0464	0.2151
Echinococcus granulosus	Sugar transporter ERD6 protein	0.0015	0.0078	0.0364
Entamoeba histolytica	prolyl-tRNA synthetase, putative	0.0032	0.0464	0.9253
Trypanosoma brucei	glucose transporter, putative	0.0033	0.0488	0.8107
Echinococcus multilocularis	solute carrier family 22	0.0015	0.0078	0.0364
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0108	0.2156	1
Brugia malayi	lysyl-tRNA synthetase	0.0024	0.0278	0.0961
Echinococcus granulosus	solute carrier family 22	0.0015	0.0078	0.0364
Onchocerca volvulus	Putative transporter	0.0015	0.0078	0.5
Onchocerca volvulus		0.0015	0.0078	0.5
Trypanosoma brucei	glucose transporter 2A	0.0033	0.0488	0.8107
Leishmania major	glucose transporter, lmgt2	0.0033	0.0488	0.8107
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0322	0.0375
Onchocerca volvulus		0.0015	0.0078	0.5
Plasmodium falciparum	calcium-dependent protein kinase 2	0.0033	0.0479	0.0404
Echinococcus granulosus	solute carrier family 22	0.0015	0.0078	0.0364
Trypanosoma brucei	glucose transporter, putative	0.0033	0.0488	0.8107
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0108	0.2156	1
Leishmania major	protein kinase, putative	0.0033	0.0479	0.7919
Plasmodium falciparum	calcium-dependent protein kinase 1	0.0033	0.0479	0.0404
Trichomonas vaginalis	glucose transporter, putative	0.0033	0.0488	0.1973
Plasmodium vivax	mitogen-activated protein kinase 2, putative	0.0174	0.3645	0.3595
Brugia malayi	hypothetical protein	0.0017	0.0115	0.0176
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Trypanosoma brucei	glucose transporter, putative	0.0033	0.0488	0.8107
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0033	0.0479	0.2221
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Onchocerca volvulus		0.0015	0.0078	0.5
Onchocerca volvulus		0.0015	0.0078	0.5
Plasmodium falciparum	lysine--tRNA ligase	0.0024	0.0278	0.0201
Trichomonas vaginalis	lysyl-tRNA synthetase, putative	0.0024	0.0278	0.0961
Trypanosoma cruzi	lysyl-tRNA synthetase, putative	0.0024	0.0278	0.395
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0464	0.2017
Leishmania major	lysyl-tRNA synthetase, putative	0.0024	0.0278	0.395
Schistosoma mansoni	serine/threonine protein kinase	0.0033	0.0479	0.2221
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0108	0.2156	1
Echinococcus granulosus	calcium:calmodulin dependent protein kinase type	0.0033	0.0479	0.2221
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0078	0.0199
Echinococcus granulosus	General substrate transporter	0.0092	0.1816	0.8423
Leishmania major	hypothetical protein, conserved	0.0026	0.0322	0.481
Trichomonas vaginalis	sugar transporter, putative	0.0033	0.0488	0.1973
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0108	0.2156	1
Trypanosoma brucei	THT1 - hexose transporter, putative	0.0033	0.0488	0.8107
Trypanosoma brucei	glucose transporter, putative	0.0033	0.0488	0.8107
Plasmodium vivax	CDK-related protein kinase 6, putative	0.0456	1	1
Brugia malayi	hypothetical protein	0.0026	0.0322	0.117
Echinococcus granulosus	solute carrier family 22	0.0015	0.0078	0.0364
Toxoplasma gondii	prolyl-tRNA synthetase (ProRS)	0.0038	0.0584	0.0779

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 35 ug ml-1	Cytotoxicity against human Hep2 cells assessed as reduction of cell viability after 24 hrs by trypan blue exclusion assay	ChEMBL.	23702472
MIC (functional)	= 0.5 ug ml-1	Anticandida activity against Candida albicans clinical isolate assessed as growth inhibition after 24 hrs by broth microdilution method	ChEMBL.	23702472
MIC (functional)	> 256 ug ml-1	Antibacterial activity against Escherichia coli assessed as growth inhibition after 18 to 22 hrs by broth microdilution method	ChEMBL.	23702472

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: CHEMBL2402812

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 1781922