TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.414 | Formula: C23H19N3O5
H donors: 3 H acceptors: 5 LogP: 2.41 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2c1cccc2c1oc1c2cccc1
InChi: 1S/C23H19N3O5/c27-10-17-19(28)20(29)23(31-17)26-9-8-15-18(24-11-25-22(15)26)14-6-3-5-13-12-4-1-2-7-16(12)30-21(13)14/h1-9,11,17,19-20,23,27-29H,10H2/t17-,19-,20-,23-/m1/s1
InChiKey: KAMGJNQWHLPIEN-ZDXOVATRSA-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	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania donovani	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
Neospora caninum	GG10762, related	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
Leishmania infantum	adenosine kinase, putative	Get druggable targets OG5_128398	All targets in OG5_128398
Echinococcus granulosus	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 mexicana	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
Leishmania major	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
Babesia bovis	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
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
Cryptosporidium parvum	adenosine kinase like ribokinase	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
Leishmania braziliensis	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
Trypanosoma brucei	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
Trypanosoma congolense	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
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

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
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Echinococcus granulosus	glycine receptor subunit beta	0.0024	0.0751	0.0751
Echinococcus multilocularis	glycine receptor subunit beta	0.0024	0.0751	0.0751
Onchocerca volvulus		0.0024	0.0751	0.0751
Schistosoma mansoni	nAChR subunit	0.0024	0.0751	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Schistosoma mansoni	adenosine kinase	0.0105	0.6216	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0024	0.0751	0.1209
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0024	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0024	0.0751	0.0751
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0024	0.0751	0.0751
Echinococcus multilocularis	nAChR subunit	0.0024	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0024	0.0751	0.0751
Onchocerca volvulus		0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0105	0.6216	0.6216
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0024	0.0751	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0024	0.0751	0.0751
Schistosoma mansoni	nAChR subunit	0.0024	0.0751	0.1209
Schistosoma mansoni	nAChR subunit	0.0024	0.0751	0.1209
Brugia malayi	Cation transporter family protein	0.0024	0.0751	0.0751
Onchocerca volvulus		0.0093	0.5408	0.5408
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0161	1	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0024	0.0751	0.0751
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0024	0.0751	0.0751
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0161	1	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0024	0.0751	0.0751
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0024	0.0751	0.0751
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0024	0.0751	0.0751
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.6216	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Schistosoma mansoni	nAChR subunit	0.0024	0.0751	0.1209
Onchocerca volvulus	Putative nachr subunit	0.0161	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0024	0.0751	0.1209
Entamoeba histolytica	hypothetical protein	0.0013	0	0.5
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0024	0.0751	0.0751
Brugia malayi	Adenosine kinase-like	0.0105	0.6216	0.6216
Echinococcus granulosus	nAChR subunit	0.0024	0.0751	0.0751
Schistosoma mansoni	nAChR subunit	0.0024	0.0751	0.1209
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0024	0.0751	0.0751
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0024	0.0751	0.0751
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0024	0.0751	0.0751
Loa Loa (eye worm)	ACC-1 protein	0.0024	0.0751	0.0751
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0024	0.0751	0.0751
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.6216	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0024	0.0751	0.1209
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0024	0.0751	0.0751
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0024	0.0751	0.1209
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0024	0.0751	0.0751
Echinococcus multilocularis	adenosine kinase	0.0105	0.6216	0.6216
Onchocerca volvulus		0.0024	0.0751	0.0751
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0161	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Onchocerca volvulus		0.0024	0.0751	0.0751
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0024	0.0751	0.0751
Onchocerca volvulus		0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0161	1	1
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0024	0.0751	0.0751
Leishmania major	adenosine kinase, putative	0.0105	0.6216	0.5
Schistosoma mansoni	adenosine kinase	0.0105	0.6216	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Schistosoma mansoni	nAChR subunit	0.0024	0.0751	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Loa Loa (eye worm)	LGC-31 protein	0.0024	0.0751	0.0751
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0161	1	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0024	0.0751	0.0751
Schistosoma mansoni	nAChR subunit	0.0024	0.0751	0.1209
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Brugia malayi	Cation transporter family protein	0.0024	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0024	0.0751	0.0751
Brugia malayi	Cation transporter family protein	0.0024	0.0751	0.0751
Echinococcus granulosus	adenosine kinase	0.0105	0.6216	0.6216
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0024	0.0751	0.0751
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.6216	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0024	0.0751	0.0751
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0024	0.0751	0.0751
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0024	0.0751	0.0751
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0161	1	1
Loa Loa (eye worm)	ACC-1 protein	0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0024	0.0751	0.1209
Brugia malayi	excitatory GABA receptor EXP-1A	0.0024	0.0751	0.0751
Onchocerca volvulus		0.0024	0.0751	0.0751
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0024	0.0751	0.0751
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0024	0.0751	0.0751
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.6216	0.5
Echinococcus granulosus	glycine receptor subunit beta	0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0024	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0024	0.0751	0.0751
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0024	0.0751	0.0751
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0024	0.0751	0.0751
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0024	0.0751	0.0751
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0161	1	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0751	0.0751
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0024	0.0751	0.0751
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0024	0.0751	0.0751
Toxoplasma gondii	kinase, pfkB family protein	0.0105	0.6216	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0161	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Activity of human ADK assessed as compound conversion to 5'-phosphate form incubated at 37 degC for 20 mins by HPLC method	ChEMBL.	No reference
CC50 (ADMET)	> 50 uM	Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay	ChEMBL.	No reference
GI50 (functional)	> 10 uM	Cytotoxicity against human HL60 cells after 5 days by SRB assay	ChEMBL.	21134754
GI50 (functional)	> 10 uM	Cytotoxicity against human HCT116 cells after 5 days by SRB assay	ChEMBL.	21134754
IC50 (binding)	= 5.26 uM	Inhibition of human ADK using [3H]-adenosine by scintillation counting method	ChEMBL.	No reference
IC50 (functional)	> 10 uM	Cytotoxicity against human HepG2 cells after 3 days by XTT assay	ChEMBL.	21134754
IC50 (functional)	> 10 uM	Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay	ChEMBL.	21134754

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21134754

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: CHEMBL1642653

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 1464982