TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.919 | Formula: C24H23ClN4O
H donors: 0 H acceptors: 2 LogP: 4.72 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)c1c(ncnc1N1CCOCC1)C#Cc1ccc(cc1)N(C)C
InChi: 1S/C24H23ClN4O/c1-28(2)21-10-3-18(4-11-21)5-12-22-23(19-6-8-20(25)9-7-19)24(27-17-26-22)29-13-15-30-16-14-29/h3-4,6-11,17H,13-16H2,1-2H3
InChiKey: HRDXPLHLCJFOEY-UHFFFAOYSA-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
Schistosoma japonicum	ko:K00856 adenosine kinase [EC2.7.1.20], 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
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
Trypanosoma cruzi	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
Toxoplasma gondii	kinase, pfkB family protein	Get druggable targets OG5_128398	All targets in OG5_128398
Neospora caninum	GG10762, related	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
Trypanosoma brucei	adenosine kinase, 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
Candida albicans	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
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
Cryptosporidium parvum	adenosine kinase like ribokinase	Get druggable targets OG5_128398	All targets in OG5_128398
Onchocerca volvulus		Get druggable targets OG5_128398	All targets in OG5_128398
Babesia bovis	adenosine kinase	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 braziliensis	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
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
Leishmania major	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
Echinococcus multilocularis	cysteine protease	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.2602	0.2602
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0044	0.2602	0.1934
Brugia malayi	Cathepsin L-like precursor	0.003	0.0828	0.0828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.2602	1
Brugia malayi	Papain family cysteine protease containing protein	0.0044	0.2602	0.2602
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.2602	0.2602
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.2602	0.2299
Leishmania major	adenosine kinase, putative	0.0105	1	1
Onchocerca volvulus		0.0093	0.8545	1
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.0828	0.0828
Brugia malayi	Cathepsin L-like precursor	0.003	0.0828	0.0828
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.2602	1
Echinococcus multilocularis	adenosine kinase	0.0105	1	1
Onchocerca volvulus		0.0044	0.2602	0.2299
Echinococcus granulosus	cathepsin l1	0.003	0.0828	0.0828
Trypanosoma cruzi	adenosine kinase, putative	0.0105	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.2602	0.2602
Brugia malayi	Cathepsin L-like precursor	0.0044	0.2602	0.2602
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Plasmodium vivax	vivapain-2	0.0044	0.2602	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.2602	1
Entamoeba histolytica	cysteine protease, putative	0.0044	0.2602	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0044	0.2602	0.2602
Loa Loa (eye worm)	cysteine protease	0.0044	0.2602	0.1934
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.2602	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.2602	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.2602	0.2602
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.2602	0.2602
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.2602	0.2602
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Onchocerca volvulus		0.0044	0.2602	0.2299
Onchocerca volvulus		0.0044	0.2602	0.2299
Brugia malayi	Cathepsin L-like precursor	0.0044	0.2602	0.2602
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0828	0.3182
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Trypanosoma brucei	adenosine kinase, putative	0.0105	1	1
Loa Loa (eye worm)	hypothetical protein	0.0105	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Plasmodium vivax	vivapain-2	0.0044	0.2602	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Trypanosoma cruzi	adenosine kinase, putative	0.0105	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Brugia malayi	cathepsin L-like precursor	0.003	0.0828	0.0828
Trypanosoma cruzi	cruzipain precursor, putative	0.0044	0.2602	0.2602
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.2602	0.2602
Echinococcus granulosus	cathepsin l1	0.0044	0.2602	0.2602
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0044	0.2602	0.2602
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0044	0.2602	0.1934
Onchocerca volvulus		0.0044	0.2602	0.2299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.2602	1
Onchocerca volvulus		0.0044	0.2602	0.2299
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Loa Loa (eye worm)	fibroinase	0.0044	0.2602	0.1934
Onchocerca volvulus		0.0044	0.2602	0.2299
Brugia malayi	Cathepsin L-like precursor	0.0044	0.2602	0.2602
Loa Loa (eye worm)	ctsf protein	0.0044	0.2602	0.1934
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0828	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0044	0.2602	0.1934
Schistosoma mansoni	adenosine kinase	0.0105	1	1
Echinococcus granulosus	adenosine kinase	0.0105	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.2602	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.2602	0.2602
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0044	0.2602	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Toxoplasma gondii	kinase, pfkB family protein	0.0105	1	1
Echinococcus multilocularis	cysteine protease	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.2602	1
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.2602	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0828	0.3182
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.003	0.0828	0.0828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Onchocerca volvulus	Cathepsin F homolog	0.0044	0.2602	0.2299
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.2602	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.2602	0.2602
Brugia malayi	Cathepsin L-like cysteine proteinase	0.003	0.0828	0.0828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.2602	1
Trypanosoma brucei	adenosine kinase, putative	0.0105	1	1
Schistosoma mansoni	adenosine kinase	0.0105	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0044	0.2602	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Onchocerca volvulus		0.0044	0.2602	0.2299
Brugia malayi	Cathepsin L-like precursor	0.0044	0.2602	0.2602
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.2602	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.2602	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0044	0.2602	0.2602
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0044	0.2602	1
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.2602	0.2299
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.2602	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6 nM	Inhibition of cytosolic adenosine kinase	ChEMBL.	17197188
IC50 (binding)	= 6 nM	Inhibition of cytosolic adenosine kinase	ChEMBL.	17197188
IC50 (functional)	= 970 nM	Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation	ChEMBL.	17197188
IC50 (functional)	= 970 nM	Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation	ChEMBL.	17197188

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: CHEMBL387630

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 424080