TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.516 | Formula: C24H25N9
H donors: 2 H acceptors: 6 LogP: 4.26 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCN(c1[nH]cnc2c1nc(n2)C)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
InChi: 1S/C24H25N9/c1-3-4-13-33(24-21-23(25-15-26-24)28-16(2)27-21)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)22-29-31-32-30-22/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26,27,28)(H,29,30,31,32)
InChiKey: AADRGVCQNSFPFW-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
Oryctolagus cuniculus	Angiotensin II type 1a (AT-1a) receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	355 aa	23.9 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	308 aa	27.3 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	23.1 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	341 aa	23.2 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	25.8 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	303 aa	25.4 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	348 aa	26.4 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	399 aa	25.3 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	314 aa	25.5 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	325 aa	20.9 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	346 aa	18.2 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	328 aa	20.7 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	296 aa	23.0 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	24.3 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	307 aa	22.5 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	356 aa	22.2 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Angiotensin II type 1a (AT-1a) receptor	359 aa	342 aa	22.2 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	404 aa	19.6 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	404 aa	19.1 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	335 aa	23.0 %
Schistosoma mansoni	adenoreceptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	23.7 %
Brugia malayi	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	20.3 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	333 aa	21.3 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	22.8 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	299 aa	25.1 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	348 aa	26.4 %
Brugia malayi	putative neuropeptide receptor NPR1	Angiotensin II type 1a (AT-1a) receptor	359 aa	295 aa	27.1 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	313 aa	25.6 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	24.6 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0267	1	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0267	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0267	1	1
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trypanosoma brucei	STE/STE11 serine/threonine-protein kinase, putative	0.0159	0	0.5
Echinococcus multilocularis	tyrosine kinase	0.0267	1	1
Trypanosoma cruzi	protein kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0267	1	1
Trichomonas vaginalis	ankyrin repeat-containing protein, putative	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0267	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0159	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0159	0	0.5
Trypanosoma brucei	Pseudokinase, putative	0.0159	0	0.5
Toxoplasma gondii	protein kinase	0.0159	0	0.5
Echinococcus granulosus	c src tyrosine kinase	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0267	1	1
Brugia malayi	Protein kinase domain containing protein	0.0267	1	1
Brugia malayi	Protein kinase domain containing protein	0.0267	1	1
Plasmodium falciparum	protein kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Toxoplasma gondii	protein kinase domain-containing protein	0.0159	0	0.5
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Onchocerca volvulus		0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Plasmodium vivax	protein kinase, putative	0.0159	0	0.5
Brugia malayi	SH2 domain containing protein	0.0267	1	1
Leishmania major	protein kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus granulosus	tyrosine protein kinase Srms	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0267	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus granulosus	tyrosine protein kinase Blk	0.0267	1	1
Trichomonas vaginalis	protein tyrosine kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	serine/threonine-protein kinase wnk, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0267	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0159	0	0.5
Brugia malayi	SH2 domain containing protein	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Toxoplasma gondii	STE kinase	0.0159	0	0.5
Giardia lamblia	Protein 21.1	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0267	1	1
Trypanosoma brucei	Flagellum attachment zone protein 20	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0267	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Plasmodium falciparum	protein kinase, putative	0.0159	0	0.5
Onchocerca volvulus		0.0267	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Onchocerca volvulus		0.0267	1	1
Echinococcus granulosus	tyrosine kinase	0.0267	1	1
Trichomonas vaginalis	CAMK family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase shark	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.0159	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0159	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.0267	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0159	0	0.5
Brugia malayi	hypothetical protein	0.0267	1	1
Echinococcus granulosus	tyrosine kinase	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0267	1	1
Schistosoma mansoni	tyrosine kinase	0.0267	1	1
Loa Loa (eye worm)	SRC-1	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0267	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0267	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Leishmania major	hypothetical protein, conserved	0.0159	0	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TK family protein kinase	0.0159	0	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0267	1	1
Brugia malayi	protein-tyrosine kinase	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Plasmodium falciparum	protein kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Onchocerca volvulus		0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	br serine/threonine-protein kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	serine-threonine protein kinase, putative	0.0159	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0267	1	1
Leishmania major	protein kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trypanosoma cruzi	protein kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Giardia lamblia	Kinase, NEK	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Giardia lamblia	Kinase, NEK	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Plasmodium falciparum	tyrosine kinase-like protein	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Onchocerca volvulus		0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0267	1	1
Loa Loa (eye worm)	TK protein kinase	0.0267	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Echinococcus granulosus	tyrosine protein kinase shark	0.0267	1	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	STE family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0267	1	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0267	1	1
Trichomonas vaginalis	protein kinase atn1, putative	0.0159	0	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0267	1	1
Brugia malayi	Protein kinase domain containing protein	0.0267	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0267	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trypanosoma brucei	AGC/RSK family serine/threonine kinase, putative	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Toxoplasma gondii	Tyrosine kinase-like (TKL) protein	0.0159	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Onchocerca volvulus		0.0267	1	1
Schistosoma mansoni	tyrosine kinase	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trypanosoma brucei	protein kinase, putative	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0267	1	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0267	1	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Giardia lamblia	Kinase	0.0159	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0267	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0267	1	1
Plasmodium vivax	tyrosine kinase-like protein, putative	0.0159	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Brugia malayi	SRC-1	0.0267	1	1
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Trichomonas vaginalis	TKL family protein kinase	0.0159	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0267	1	1
Brugia malayi	Protein kinase domain containing protein	0.0267	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0267	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0267	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 8.11	pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings	ChEMBL.	No reference
pA2 (binding)	= 8.11	pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings	ChEMBL.	No reference

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

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 73764