TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 506.398 | Formula: C24H24BrN7O
H donors: 1 H acceptors: 5 LogP: 3.62 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: CCOC1CCN(CC1)c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N
InChi: 1S/C24H24BrN7O/c1-2-33-17-8-10-32(11-9-17)21-7-6-19(30-31-21)20-13-18(15-4-3-5-16(25)12-15)22-23(26)27-14-28-24(22)29-20/h3-7,12-14,17H,2,8-11H2,1H3,(H2,26,27,28,29)
InChiKey: PEQMJYWMTZTCRI-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
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
Cryptosporidium parvum	adenosine kinase like ribokinase	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 cruzi	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 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
Leishmania infantum	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
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 brucei	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
Candida albicans	putative 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
Trypanosoma brucei	adenosine kinase, putative	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 brucei gambiense	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 multilocularis	adenosine kinase	Get druggable targets OG5_128398	All targets in OG5_128398
Babesia bovis	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
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
Onchocerca volvulus		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	0.0365	0.2915	0.2823
Loa Loa (eye worm)	hypothetical protein	0.0365	0.2915	0.2823
Schistosoma mansoni	hypothetical protein	0.1027	1	1
Onchocerca volvulus		0.1027	1	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1027	1	1
Schistosoma mansoni	fusion	0.0365	0.2915	0.2823
Onchocerca volvulus		0.0365	0.2915	0.2915
Echinococcus granulosus	ring and YY1 binding protein	0.0365	0.2915	0.2823
Plasmodium vivax	hypothetical protein, conserved	0.1027	1	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0365	0.2915	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0365	0.2915	0.2823
Loa Loa (eye worm)	hypothetical protein	0.0365	0.2915	0.2823
Schistosoma mansoni	hypothetical protein	0.0365	0.2915	0.2823
Brugia malayi	SWIB/MDM2 domain containing protein	0.1027	1	1
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0365	0.2915	0.2915
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0365	0.2915	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1027	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1027	1	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1027	1	0.5
Loa Loa (eye worm)	brahma associated protein	0.1027	1	1
Leishmania major	hypothetical protein, conserved	0.0365	0.2915	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0365	0.2915	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.2915	0.2823
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0365	0.2915	1
Onchocerca volvulus		0.0365	0.2915	0.2915
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1027	1	1
Schistosoma mansoni	TRABID protein (C64 family)	0.0365	0.2915	0.2823
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0365	0.2915	0.2823
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0365	0.2915	1
Trichomonas vaginalis	conserved hypothetical protein	0.1027	1	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.1027	1	1
Leishmania major	hypothetical protein, conserved	0.0365	0.2915	1
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0365	0.2915	0.2823
Schistosoma mansoni	brg-1 associated factor	0.1027	1	1
Toxoplasma gondii	ran binding protein	0.0365	0.2915	0.2823
Trypanosoma cruzi	hypothetical protein, conserved	0.0365	0.2915	1
Brugia malayi	YY1-associated factor 2	0.0365	0.2915	0.2823
Schistosoma mansoni	zinc finger protein	0.0365	0.2915	0.2823
Chlamydia trachomatis	DNA topoisomerase I	0.1027	1	0.5
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0365	0.2915	0.2823
Brugia malayi	brahma associated protein 60 kDa	0.1027	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0365	0.2915	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0365	0.2915	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1027	1	1
Leishmania major	hypothetical protein, conserved	0.0365	0.2915	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1027	1	1
Loa Loa (eye worm)	hypothetical protein	0.0365	0.2915	0.2823
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1027	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0365	0.2915	1
Echinococcus granulosus	SWI:SNF matrix associated	0.1027	1	1
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1027	1	1
Chlamydia trachomatis	SWIB complex protein	0.1027	1	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0365	0.2915	0.2823
Trypanosoma cruzi	WLM domain containing protein, putative	0.0365	0.2915	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0365	0.2915	0.2823
Onchocerca volvulus		0.0365	0.2915	0.2915
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0365	0.2915	0.2823
Echinococcus granulosus	zinc finger protein Ran binding	0.0365	0.2915	0.2823
Trypanosoma cruzi	WLM domain containing protein, putative	0.0365	0.2915	1
Leishmania major	hypothetical protein, conserved	0.0365	0.2915	1
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0365	0.2915	0.2823
Schistosoma mansoni	hypothetical protein	0.1027	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1027	1	1
Onchocerca volvulus		0.0365	0.2915	0.2915
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0365	0.2915	1
Echinococcus multilocularis	zinc finger protein Ran binding	0.0365	0.2915	0.2823
Echinococcus multilocularis	ring and YY1 binding protein	0.0365	0.2915	0.2823
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0365	0.2915	0.2823
Schistosoma mansoni	RNA binding protein	0.0365	0.2915	0.2823
Leishmania major	hypothetical protein, conserved	0.0365	0.2915	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0365	0.2915	1
Trypanosoma brucei	hypothetical protein, conserved	0.0365	0.2915	1
Schistosoma mansoni	hypothetical protein	0.1027	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 7 uM kg-1	Effective dose to reduce pain in carregenin induced thermal hyperalgesia assay in rat was determined	ChEMBL.	12941329
ED50 (functional)	= 20 uM kg-1	Effective dose to reduce locomotor side effects in animals was determined	ChEMBL.	12941329
IC50 (binding)	= 10.4 nM	Inhibitory concentration against adenosine kinase was determined	ChEMBL.	12941329
IC50 (binding)	= 10.4 nM	Inhibitory concentration against adenosine kinase was determined	ChEMBL.	12941329
IC50 (binding)	= 51.7 nM	Inhibitory concentration against adenosine kinase was determined in cell assay	ChEMBL.	12941329
IC50 (binding)	= 51.7 nM	Inhibitory concentration against adenosine kinase was determined in cell assay	ChEMBL.	12941329

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: CHEMBL106386

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 172202