TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 480.559 | Formula: C23H20N4O4S2
H donors: 4 H acceptors: 5 LogP: 2.5 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)c1cccc2c1Sc1ccccc1S2
InChi: 1S/C23H20N4O4S2/c24-21-17-12(11-4-3-7-16-20(11)33-15-6-2-1-5-14(15)32-16)8-27(22(17)26-10-25-21)23-19(30)18(29)13(9-28)31-23/h1-8,10,13,18-19,23,28-30H,9H2,(H2,24,25,26)/t13-,18-,19-,23-/m1/s1
InChiKey: DQNZYGYREYULLW-XZVZJOHJSA-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	adenosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Schistosoma mansoni	adenosine kinase	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
Schistosoma japonicum	ko:K00856 adenosine kinase [EC2.7.1.20], putative	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
Cryptosporidium parvum	adenosine kinase like ribokinase	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
Toxoplasma gondii	kinase, pfkB family protein	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus granulosus	adenosine kinase	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
Brugia malayi	Adenosine kinase-like	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
Babesia bovis	adenosine kinase	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
Candida albicans	putative adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Onchocerca volvulus		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
Trypanosoma cruzi	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
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
Schistosoma mansoni	adenosine kinase	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	adenosine kinase, putative	adenosine kinase	345 aa	337 aa	35.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine kinase	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0053	0.2991	0.2991
Brugia malayi	protein-tyrosine kinase	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0053	0.2991	0.2991
Schistosoma mansoni	tyrosine kinase	0.0053	0.2991	0.2991
Trypanosoma brucei	adenosine kinase, putative	0.0105	1	0.5
Brugia malayi	SRC-1	0.0053	0.2991	0.2991
Brugia malayi	Tyrosine-protein kinase abl-1	0.0053	0.2991	0.2991
Echinococcus multilocularis	adenosine kinase	0.0105	1	1
Schistosoma mansoni	tyrosine kinase	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0053	0.2991	0.2991
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0053	0.2991	0.2991
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2991	0.2991
Brugia malayi	Protein kinase domain containing protein	0.0053	0.2991	0.2991
Schistosoma mansoni	tyrosine kinase	0.0053	0.2991	0.2991
Onchocerca volvulus		0.0053	0.2991	0.3571
Onchocerca volvulus		0.0053	0.2991	0.3571
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine kinase	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK/ABL protein kinase	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0053	0.2991	0.2991
Trypanosoma brucei	adenosine kinase, putative	0.0105	1	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0053	0.2991	0.2991
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0053	0.2991	1
Schistosoma mansoni	adenosine kinase	0.0105	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Leishmania major	adenosine kinase, putative	0.0105	1	0.5
Loa Loa (eye worm)	SRC-1	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0053	0.2991	0.2991
Brugia malayi	SH2 domain containing protein	0.0053	0.2991	0.2991
Trypanosoma cruzi	adenosine kinase, putative	0.0105	1	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine protein kinase Srms	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Schistosoma mansoni	tyrosine kinase	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Brugia malayi	Protein kinase domain containing protein	0.0053	0.2991	0.2991
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK protein kinase	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0053	0.2991	0.2991
Onchocerca volvulus		0.0053	0.2991	0.3571
Echinococcus granulosus	tyrosine kinase	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0053	0.2991	0.2991
Echinococcus multilocularis	c src tyrosine kinase	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0053	0.2991	0.2991
Schistosoma mansoni	tyrosine kinase	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0053	0.2991	0.2991
Trypanosoma cruzi	adenosine kinase, putative	0.0105	1	0.5
Echinococcus granulosus	tyrosine protein kinase Blk	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0053	0.2991	0.2991
Brugia malayi	Protein kinase domain containing protein	0.0053	0.2991	0.2991
Brugia malayi	hypothetical protein	0.0053	0.2991	0.2991
Echinococcus granulosus	c src tyrosine kinase	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0053	0.2991	0.2991
Brugia malayi	SH2 domain containing protein	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Schistosoma mansoni	adenosine kinase	0.0105	1	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0053	0.2991	0.2991
Brugia malayi	Protein kinase domain containing protein	0.0053	0.2991	0.2991
Onchocerca volvulus		0.0053	0.2991	0.3571
Onchocerca volvulus		0.0053	0.2991	0.3571
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0053	0.2991	0.2991
Loa Loa (eye worm)	TK/FER protein kinase	0.0053	0.2991	0.2991
Onchocerca volvulus		0.0093	0.8375	1
Toxoplasma gondii	kinase, pfkB family protein	0.0105	1	0.5
Echinococcus granulosus	adenosine kinase	0.0105	1	1
Brugia malayi	Protein kinase domain containing protein	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0053	0.2991	0.2991
Onchocerca volvulus		0.0053	0.2991	0.3571
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0053	0.2991	0.2991
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0053	0.2991	0.2991
Loa Loa (eye worm)	hypothetical protein	0.0105	1	1
Echinococcus multilocularis	tyrosine protein kinase shark	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0053	0.2991	0.2991
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0053	0.2991	0.2991
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0053	0.2991	0.2991
Schistosoma mansoni	tyrosine kinase	0.0053	0.2991	0.2991

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	> 100 uM	Cytotoxicity against human BJ cells by MTT assay	ChEMBL.	25259627
IC50 (binding)	> 10 uM	Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]adenosine by liquid scintillation counting method	ChEMBL.	25259627
MIC (functional)	= 125 uM	Antimycobacterial activity against multidrug resistant Mycobacterium tuberculosis Praha 131 assessed as microbial growth inhibition incubated for 14 days	ChEMBL.	25259627

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: CHEMBL3342671

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 935393