TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 478.345 | Formula: C22H20BrN7O
H donors: 2 H acceptors: 6 LogP: 2.72 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]1CCCN1c1ccc(nn1)c1nc2ncnc(c2c(c1)c1cccc(c1)Br)N
InChi: 1S/C22H20BrN7O/c23-14-4-1-3-13(9-14)16-10-18(27-22-20(16)21(24)25-12-26-22)17-6-7-19(29-28-17)30-8-2-5-15(30)11-31/h1,3-4,6-7,9-10,12,15,31H,2,5,8,11H2,(H2,24,25,26,27)/t15-/m0/s1
InChiKey: IOZYHUPKFFFKEA-HNNXBMFYSA-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
Schistosoma mansoni	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
Candida albicans	putative 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
Toxoplasma gondii	kinase, pfkB family protein	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
Schistosoma japonicum	ko:K00856 adenosine kinase [EC2.7.1.20], putative	Get druggable targets OG5_128398	All targets in OG5_128398
Onchocerca volvulus		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
Neospora caninum	GG10762, related	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 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
Candida albicans	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
Cryptosporidium parvum	adenosine kinase like ribokinase	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
Schistosoma mansoni	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 congolense	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	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
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

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
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0703	0.1554	0.5
Trichomonas vaginalis	spcc417.12 protein, putative	0.0703	0.1554	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0703	0.1554	0.1474
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0394	0.08	0.08
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.4159	1	1
Loa Loa (eye worm)	hypothetical protein	0.0703	0.1554	0.1554
Echinococcus granulosus	neuroligin	0.0703	0.1554	0.1474
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0703	0.1554	0.1554
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0076	0.0076
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0142	0.0183	0.0183
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0703	0.1554	0.5
Brugia malayi	Adenosine kinase-like	0.0105	0.0094	0.0094
Brugia malayi	hypothetical protein	0.0703	0.1554	0.1554
Onchocerca volvulus		0.0703	0.1554	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0183	0.0183
Schistosoma mansoni	adenosine kinase	0.0105	0.0094	0.0094
Loa Loa (eye worm)	hypothetical protein	0.0142	0.0183	0.0183
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0703	0.1554	0.1554
Loa Loa (eye worm)	carboxylesterase	0.4159	1	1
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0703	0.1554	0.1474
Echinococcus multilocularis	acetylcholinesterase	0.4159	1	1
Brugia malayi	Carboxylesterase family protein	0.0703	0.1554	0.1554
Echinococcus granulosus	acetylcholinesterase	0.4159	1	1
Loa Loa (eye worm)	hypothetical protein	0.0703	0.1554	0.1554
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0703	0.1554	0.5
Brugia malayi	MH2 domain containing protein	0.0117	0.0123	0.0123
Schistosoma mansoni	gliotactin	0.0703	0.1554	0.1554
Toxoplasma gondii	kinase, pfkB family protein	0.0105	0.0094	0.5
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.0094	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0117	0.0123	0.0123
Brugia malayi	Carboxylesterase family protein	0.0703	0.1554	0.1554
Trypanosoma cruzi	adenosine kinase, putative	0.0105	0.0094	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.4159	1	1
Echinococcus multilocularis	acetylcholinesterase	0.4159	1	1
Schistosoma mansoni	adenosine kinase	0.0105	0.0094	0.0094
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.0094	0.5
Echinococcus multilocularis	serotonin receptor	0.0142	0.0183	0.0091
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0703	0.1554	0.1554
Echinococcus granulosus	biogenic amine 5HT receptor	0.0394	0.08	0.0713
Trypanosoma brucei	adenosine kinase, putative	0.0105	0.0094	0.5
Echinococcus granulosus	hypothetical protein	0.0705	0.1559	0.148
Loa Loa (eye worm)	hypothetical protein	0.0703	0.1554	0.1554
Onchocerca volvulus		0.0703	0.1554	1
Brugia malayi	Carboxylesterase family protein	0.0703	0.1554	0.1554
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0703	0.1554	0.1474
Schistosoma mansoni	BC026374 protein (S09 family)	0.0703	0.1554	0.1554
Echinococcus multilocularis	serotonin receptor	0.0142	0.0183	0.0091
Schistosoma mansoni	acetylcholinesterase	0.0703	0.1554	0.1554
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.0076	0.0076
Echinococcus granulosus	biogenic amine 5HT receptor	0.0142	0.0183	0.0091
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.0076	0.0076
Onchocerca volvulus		0.0703	0.1554	1
Onchocerca volvulus		0.0703	0.1554	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0703	0.1554	0.1554
Echinococcus granulosus	carboxylesterase 5A	0.4159	1	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0703	0.1554	0.5
Loa Loa (eye worm)	carboxylesterase	0.0703	0.1554	0.1554
Echinococcus multilocularis	carboxylesterase 5A	0.4159	1	1
Loa Loa (eye worm)	hypothetical protein	0.0703	0.1554	0.1554
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.0076	0.0076
Echinococcus multilocularis	para nitrobenzyl esterase	0.0703	0.1554	0.1474
Loa Loa (eye worm)	hypothetical protein	0.0703	0.1554	0.1554
Loa Loa (eye worm)	hypothetical protein	0.0703	0.1554	0.1554
Loa Loa (eye worm)	transcription factor SMAD2	0.0117	0.0123	0.0123
Brugia malayi	Carboxylesterase family protein	0.0703	0.1554	0.1554
Leishmania major	adenosine kinase, putative	0.0105	0.0094	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0703	0.1554	0.1474
Loa Loa (eye worm)	hypothetical protein	0.4159	1	1
Echinococcus multilocularis	conserved hypothetical protein	0.0684	0.1508	0.1427
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0703	0.1554	0.5
Loa Loa (eye worm)	hypothetical protein	0.4159	1	1
Echinococcus multilocularis	biogenic amine (5HT) receptor	0.0394	0.08	0.0713
Loa Loa (eye worm)	hypothetical protein	0.0703	0.1554	0.1554
Brugia malayi	Carboxylesterase family protein	0.4159	1	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0094	0.0094
Echinococcus granulosus	para nitrobenzyl esterase	0.0703	0.1554	0.1474
Echinococcus granulosus	acetylcholinesterase	0.4159	1	1
Echinococcus multilocularis	neuroligin	0.0703	0.1554	0.1474
Loa Loa (eye worm)	carboxylesterase	0.0703	0.1554	0.1554
Onchocerca volvulus		0.0703	0.1554	1
Brugia malayi	Serotonin receptor	0.0477	0.1002	0.1002

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 10 uM kg-1	Effective dose to reduce pain in carregenin induced thermal hyperalgesia assay in rat was determined	ChEMBL.	12941329
IC50 (binding)	= 16.2 nM	Inhibitory concentration against adenosine kinase was determined	ChEMBL.	12941329
IC50 (binding)	= 16.2 nM	Inhibitory concentration against adenosine kinase was determined	ChEMBL.	12941329
IC50 (binding)	= 153.8 nM	Inhibitory concentration against adenosine kinase was determined in cell assay	ChEMBL.	12941329
IC50 (binding)	= 153.8 nM	Inhibitory concentration against adenosine kinase was determined in cell assay	ChEMBL.	12941329
Inhibition (functional)	= 75 %	Percent inhibition of the locomotor side effects in animals at 100 umol/kg po was determined	ChEMBL.	12941329
Inhibition (functional)	= 98 %	Percent inhibition of the locomotor side effects in animals at 30 umol/kg po was determined	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: CHEMBL319412

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 170018