TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 403.452 | Formula: C19H21N3O5S
H donors: 3 H acceptors: 5 LogP: 1.31 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2SCc1ccc(cc1)OC
InChi: 1S/C19H21N3O5S/c1-26-12-4-2-11(3-5-12)9-28-18-13-6-7-22(17(13)20-10-21-18)19-16(25)15(24)14(8-23)27-19/h2-7,10,14-16,19,23-25H,8-9H2,1H3/t14-,15-,16-,19-/m1/s1
InChiKey: SETRXOQXMWXYMD-YKTARERQSA-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
Toxoplasma gondii	kinase, pfkB family protein	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus multilocularis	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Brugia malayi	Adenosine kinase-like	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania major	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania donovani	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Onchocerca volvulus		Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma mansoni	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania infantum	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Neospora caninum	GG10762, related	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma cruzi	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Babesia bovis	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania braziliensis	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Cryptosporidium parvum	adenosine kinase like ribokinase	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus granulosus	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Toxoplasma gondii	kinase, pfkB family protein	Get druggable targets OG5_128398	All targets in OG5_128398
Candida albicans	putative adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma mansoni	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Candida albicans	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma brucei gambiense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma cruzi	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Schistosoma japonicum	ko:K00856 adenosine kinase [EC2.7.1.20], putative	Get druggable targets OG5_128398	All targets in OG5_128398
Trypanosoma congolense	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128398	All targets in OG5_128398
Leishmania mexicana	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398

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
Schistosoma mansoni	acetylcholinesterase	0.0287	0.1141	0.1141
Loa Loa (eye worm)	hypothetical protein	0.0287	0.1141	0.1141
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0287	0.1141	0.1141
Onchocerca volvulus		0.0287	0.1141	0.5
Loa Loa (eye worm)	hypothetical protein	0.1696	1	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0287	0.1141	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.0287	0.1141	0.1141
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0287	0.1141	0.1141
Trypanosoma brucei	adenosine kinase, putative	0.0105	0	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0287	0.1141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0287	0.1141	0.1141
Echinococcus multilocularis	acetylcholinesterase	0.1696	1	1
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0287	0.1141	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0287	0.1141	0.1141
Loa Loa (eye worm)	hypothetical protein	0.0287	0.1141	0.1141
Trypanosoma brucei	adenosine kinase, putative	0.0105	0	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0287	0.1141	0.1141
Onchocerca volvulus		0.0287	0.1141	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0287	0.1141	0.1141
Echinococcus multilocularis	neuroligin	0.0287	0.1141	0.1141
Onchocerca volvulus		0.0287	0.1141	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0287	0.1141	0.1141
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1696	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0287	0.1141	0.1141
Mycobacterium ulcerans	carboxylesterase, LipT	0.0287	0.1141	0.5
Brugia malayi	Carboxylesterase family protein	0.0287	0.1141	0.1141
Echinococcus multilocularis	carboxylesterase 5A	0.1696	1	1
Onchocerca volvulus		0.0287	0.1141	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0287	0.1141	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0287	0.1141	0.1141
Brugia malayi	hypothetical protein	0.0287	0.1141	0.1141
Leishmania major	adenosine kinase, putative	0.0105	0	0.5
Onchocerca volvulus		0.0287	0.1141	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.1696	1	1
Loa Loa (eye worm)	hypothetical protein	0.0287	0.1141	0.1141
Brugia malayi	Carboxylesterase family protein	0.1696	1	1
Loa Loa (eye worm)	carboxylesterase	0.1696	1	1
Loa Loa (eye worm)	hypothetical protein	0.0287	0.1141	0.1141
Loa Loa (eye worm)	hypothetical protein	0.1696	1	1
Echinococcus multilocularis	acetylcholinesterase	0.1696	1	1
Echinococcus granulosus	neuroligin	0.0287	0.1141	0.1141
Schistosoma mansoni	BC026374 protein (S09 family)	0.0287	0.1141	0.1141
Brugia malayi	Carboxylesterase family protein	0.0287	0.1141	0.1141
Toxoplasma gondii	kinase, pfkB family protein	0.0105	0	0.5
Echinococcus granulosus	carboxylesterase 5A	0.1696	1	1
Loa Loa (eye worm)	carboxylesterase	0.0287	0.1141	0.1141
Trichomonas vaginalis	spcc417.12 protein, putative	0.0287	0.1141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0287	0.1141	0.1141
Echinococcus granulosus	acetylcholinesterase	0.1696	1	1
Schistosoma mansoni	gliotactin	0.0287	0.1141	0.1141
Brugia malayi	Carboxylesterase family protein	0.0287	0.1141	0.1141
Brugia malayi	Carboxylesterase family protein	0.0287	0.1141	0.1141
Loa Loa (eye worm)	carboxylesterase	0.0287	0.1141	0.1141
Echinococcus granulosus	acetylcholinesterase	0.1696	1	1
Loa Loa (eye worm)	hypothetical protein	0.0287	0.1141	0.1141
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0287	0.1141	0.1141

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.6 uM	Antitoxoplasma activity against wild type Toxoplasma gondii RH assessed as survival after 18 hrs by [5,6-13H]uracil incorporation assay	ChEMBL.	18563892
Ki (binding)	= 5.8 uM	Binding affinity to purified Toxoplasma gondii adenosine kinase	ChEMBL.	18563892
Survival (functional)	= 0 %	Antitoxoplasma activity against wild type Toxoplasma gondii RH assessed as survival at 25 uM after 18 hrs by [5,6-13H]uracil incorporation assay	ChEMBL.	18563892
Survival (functional)	= 0 %	Antitoxoplasma activity against wild type Toxoplasma gondii RH assessed as survival at 50 uM after 18 hrs by [5,6-13H]uracil incorporation assay	ChEMBL.	18563892
Survival (functional)	= 5 %	Antitoxoplasma activity against wild type Toxoplasma gondii RH assessed as survival at 10 uM after 18 hrs by [5,6-13H]uracil incorporation assay	ChEMBL.	18563892
Survival (functional)	= 49.8 %	Antitoxoplasma activity against wild type Toxoplasma gondii RH assessed as survival at 5 uM after 18 hrs by [5,6-13H]uracil incorporation assay	ChEMBL.	18563892
Survival (functional)	= 100 %	Antitoxoplasma activity against adenosine kinase deficient Toxoplasma gondii TgAK-3 assessed as survival at 5 uM after 18 hrs by [5,6-13H]uracil incorporation assay	ChEMBL.	18563892
Survival (functional)	= 100 %	Antitoxoplasma activity against adenosine kinase deficient Toxoplasma gondii TgAK-3 assessed as survival at 10 uM after 18 hrs by [5,6-13H]uracil incorporation assay	ChEMBL.	18563892
Survival (functional)	= 100 %	Antitoxoplasma activity against adenosine kinase deficient Toxoplasma gondii TgAK-3 assessed as survival at 25 uM after 18 hrs by [5,6-13H]uracil incorporation assay	ChEMBL.	18563892
Survival (functional)	= 100 %	Antitoxoplasma activity against adenosine kinase deficient Toxoplasma gondii TgAK-3 assessed as survival at 50 uM after 18 hrs by [5,6-13H]uracil incorporation assay	ChEMBL.	18563892

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Toxoplasma gondii	ChEMBL23	18563892

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: CHEMBL480000

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 981461