TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 530.62 | Formula: C32H30N6O2
H donors: 1 H acceptors: 4 LogP: 5.03 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc2c(n1)c(ncn2)N1CC2C(C1)N(CC2)Cc1ccccc1
InChi: 1S/C32H30N6O2/c39-28(17-22-7-3-1-4-8-22)35-26-13-11-24(12-14-26)31-36-29-30(33-21-34-32(29)40-31)38-19-25-15-16-37(27(25)20-38)18-23-9-5-2-6-10-23/h1-14,21,25,27H,15-20H2,(H,35,39)
InChiKey: QJPSGDXCCOBLIC-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
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 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
Echinococcus granulosus	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
Schistosoma japonicum	ko:K00856 adenosine kinase [EC2.7.1.20], 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
Onchocerca volvulus		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
Loa Loa (eye worm)	hypothetical protein	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
Neospora caninum	GG10762, related	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
Cryptosporidium parvum	adenosine kinase like ribokinase	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 cruzi	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
Candida albicans	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
Babesia bovis	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

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
Onchocerca volvulus		0.0201	0.0358	0.8565
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.022	0.0394	1
Schistosoma mansoni	rgs-gaip interacting protein gipc	0.0201	0.0358	0.0195
Schistosoma mansoni	receptor protein tyrosine phosphatase r (pcptp1)	0.0201	0.0358	0.0195
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase 1	0.0201	0.0358	0.0195
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.022	0.0394	0.0232
Echinococcus multilocularis	protein tyrosine phosphatase n9	0.0201	0.0358	0.0195
Entamoeba histolytica	Pten 3-phosphoinositide phosphatase, putative	0.0201	0.0358	0.5
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0223	0.0401	0.0239
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0201	0.0358	0.0195
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0205	0.0365	0.0202
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0226	0.0407	0.0245
Brugia malayi	hypothetical protein	0.0201	0.0358	0.0195
Echinococcus multilocularis	hypothetical protein	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0201	0.0358	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.1913	0.3767	0.3662
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.022	0.0394	0.0232
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0201	0.0358	0.0195
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.5042	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0201	0.0358	0.0195
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0201	0.0358	0.0195
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0205	0.0365	0.0202
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Schistosoma mansoni	protein-tyrosine phosphatase non-receptor type nt5	0.0201	0.0358	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Echinococcus granulosus	protein tyrosine phosphatase n9	0.0201	0.0358	0.0195
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.5042	1	1
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.5042	1	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.1663	0.327	0.3157
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0223	0.0401	0.0239
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0201	0.0358	0.0195
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0226	0.0407	0.0245
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0201	0.0358	0.5
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Onchocerca volvulus		0.0201	0.0358	0.8565
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase	0.0205	0.0365	0.0202
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0201	0.0358	0.0195
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0201	0.0358	0.0358
Schistosoma mansoni	protein tyrosine phosphatase	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Onchocerca volvulus		0.0201	0.0358	0.8565
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0223	0.0401	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0201	0.0358	0.0195
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.022	0.0394	0.0232
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0201	0.0358	0.0358
Onchocerca volvulus		0.0201	0.0358	0.8565
Onchocerca volvulus		0.0201	0.0358	0.8565
Leishmania major	tyrosine specific protein phosphatase, putative	0.022	0.0394	1
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.022	0.0394	1
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Onchocerca volvulus		0.0201	0.0358	0.8565
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.5042	1	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0201	0.0358	0.5
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Giardia lamblia	Protein tyrosine phosphatase	0.0201	0.0358	0.5
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.1667	0.3277	0.3164
Brugia malayi	hypothetical protein	0.0201	0.0358	0.0195
Brugia malayi	hypothetical protein	0.0201	0.0358	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Echinococcus multilocularis	receptor type tyrosine protein phosphatase H	0.0201	0.0358	0.0195
Onchocerca volvulus	4.1 G protein, putative homolog	0.0201	0.0358	0.8565
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.1663	0.327	0.3157
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Leishmania major	protein-tyrosine phosphatase 1-like protein	0.0201	0.0358	0.8415
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0223	0.0401	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Onchocerca volvulus		0.0201	0.0358	0.8565
Brugia malayi	Protein-tyrosine phosphatase	0.0201	0.0358	0.0195
Schistosoma mansoni	non-receptor protein-tyrosine phosphatase	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0205	0.0365	0.0202
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Onchocerca volvulus		0.0201	0.0358	0.8565
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Schistosoma mansoni	protein tyrosine phosphatase	0.0201	0.0358	0.0195
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0201	0.0358	0.0195
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0201	0.0358	0.0195
Echinococcus multilocularis		0.0201	0.0358	0.0195
Trichomonas vaginalis	pten, drome, putative	0.0201	0.0358	0.5
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Brugia malayi	hypothetical protein	0.0201	0.0358	0.0195
Schistosoma mansoni	pcd6 interacting protein-related	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Onchocerca volvulus		0.0201	0.0358	0.8565
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0201	0.0358	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0205	0.0365	0.0202
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0223	0.0401	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.022	0.0394	0.0232
Onchocerca volvulus		0.0201	0.0358	0.8565
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0226	0.0407	0.0245
Schistosoma mansoni	protein tyrosine phosphatase	0.0205	0.0365	0.0202
Schistosoma mansoni	protein-tyrosine phosphatase n9	0.0201	0.0358	0.0195
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0201	0.0358	0.0195
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0226	0.0407	0.0245
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0166	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Brugia malayi	hypothetical protein	0.0201	0.0358	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0201	0.0358	0.0358
Onchocerca volvulus		0.0201	0.0358	0.8565
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0201	0.0358	0.0358
Trypanosoma cruzi	tyrosine specific protein phosphatase, putative	0.0201	0.0358	0.8415
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Brugia malayi	Dual specificity protein phosphatase CDC14B	0.0201	0.0358	0.0195
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0226	0.0407	0.0245
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0201	0.0358	0.0195
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0201	0.0358	0.0195
Onchocerca volvulus		0.0201	0.0358	0.8565
Onchocerca volvulus		0.022	0.0394	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0201	0.0358	0.0195
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195
Loa Loa (eye worm)	hypothetical protein	0.0201	0.0358	0.0358
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0201	0.0358	0.0195
Trypanosoma brucei	protein tyrosine phosphatase 1	0.0201	0.0358	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0201	0.0358	0.0358
Onchocerca volvulus		0.0201	0.0358	0.8565
Echinococcus granulosus	Receptor type tyrosine protein phosphatase O	0.0201	0.0358	0.0195
Toxoplasma gondii	kinase, pfkB family protein	0.0105	0.0166	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0226	0.0407	0.0245
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0201	0.0358	0.0195

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 70 nM	Inhibitory activity against human adenosine kinase expressed in E. coli	ChEMBL.	15050645
IC50 (binding)	= 70 nM	Inhibitory activity against human adenosine kinase expressed in E. coli	ChEMBL.	15050645

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

No external resources registered for this compound

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 311259