TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.541 | Formula: C26H29N5O2
H donors: 1 H acceptors: 5 LogP: 4.13 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCC1(CC)CC(=O)N(/C(=C/C(=O)C)/C1)Cc1ccc(cc1)c1ccccc1c1nn[nH]n1
InChi: 1S/C26H29N5O2/c1-4-26(5-2)15-21(14-18(3)32)31(24(33)16-26)17-19-10-12-20(13-11-19)22-8-6-7-9-23(22)25-27-29-30-28-25/h6-14H,4-5,15-17H2,1-3H3,(H,27,28,29,30)/b21-14+
InChiKey: OVPPUEXRZRWEHI-KGENOOAVSA-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	angiotensin II receptor, type 2	Starlite/ChEMBL	No references
Bos taurus	Angiotensin II type 1a (AT-1a) receptor	Starlite/ChEMBL	No references
Homo sapiens	angiotensin II receptor, type 1		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
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	300 aa	28.0 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	23.1 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	303 aa	25.4 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	360 aa	22.2 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II type 1a (AT-1a) receptor	359 aa	315 aa	21.0 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	313 aa	24.6 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	399 aa	25.1 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	20.5 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	350 aa	26.6 %
Schistosoma mansoni	adenoreceptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	338 aa	23.4 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	299 aa	25.8 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	350 aa	26.6 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	319 aa	24.5 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	324 aa	24.1 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	angiotensin II receptor, type 1	359 aa	403 aa	19.1 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	403 aa	18.9 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	349 aa	25.5 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	355 aa	23.9 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	22.8 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	381 aa	19.7 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	angiotensin II receptor, type 2	363 aa	398 aa	18.3 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	308 aa	22.7 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	314 aa	20.4 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	319 aa	24.1 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	22.2 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	325 aa	21.8 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	292 aa	25.7 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	362 aa	24.3 %
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II type 1a (AT-1a) receptor	359 aa	315 aa	21.0 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	346 aa	24.9 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	339 aa	21.2 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	350 aa	23.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	314 aa	26.4 %
Brugia malayi	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	366 aa	20.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tyrosine protein kinase Lyn	0.001	1	1
Schistosoma mansoni	tyrosine kinase	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Loa Loa (eye worm)	SRC-1	0.001	1	1
Loa Loa (eye worm)	hypothetical protein	0.001	1	1
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.001	1	1
Schistosoma mansoni	tyrosine kinase	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	1	1
Onchocerca volvulus		0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.001	1	1
Brugia malayi	protein-tyrosine kinase	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.001	1	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.001	1	1
Onchocerca volvulus		0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Src64B	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	1	1
Onchocerca volvulus		0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase shark	0.001	1	1
Brugia malayi	hypothetical protein	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Srms	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.001	1	1
Onchocerca volvulus		0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Schistosoma mansoni	tyrosine kinase	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Echinococcus granulosus	tyrosine kinase	0.001	1	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.001	1	1
Brugia malayi	Protein kinase domain containing protein	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.001	1	1
Echinococcus multilocularis	tyrosine kinase	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	1	1
Loa Loa (eye worm)	TK protein kinase	0.001	1	1
Schistosoma mansoni	tyrosine kinase	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.001	1	1
Echinococcus granulosus	tyrosine kinase	0.001	1	1
Brugia malayi	SH2 domain containing protein	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.001	1	1
Brugia malayi	Protein kinase domain containing protein	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase shark	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Srms	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	1	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.001	1	0.5
Onchocerca volvulus		0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.001	1	1
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.001	1	1
Brugia malayi	SRC-1	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.001	1	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.001	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.001	1	1
Echinococcus multilocularis	c src tyrosine kinase	0.001	1	1
Schistosoma mansoni	tyrosine kinase	0.001	1	1
Brugia malayi	Protein kinase domain containing protein	0.001	1	1
Echinococcus granulosus	c src tyrosine kinase	0.001	1	1
Schistosoma mansoni	tyrosine kinase	0.001	1	1
Brugia malayi	Protein kinase domain containing protein	0.001	1	1
Brugia malayi	SH2 domain containing protein	0.001	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.001	1	1
Onchocerca volvulus		0.001	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3100 nM	Ability of the compound to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes	ChEMBL.	No reference
IC50 (binding)	= 3100 nM	Ability of the compound to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes	ChEMBL.	No reference
Kd (functional)	= 6.8	Inhibition of angiotensin II induced contraction in thoracic aortic rings from New Zealand rabbits	ChEMBL.	No reference
pA2 (functional)	= 6.8	Inhibition of angiotensin II induced contraction in thoracic aortic rings from New Zealand rabbits	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

ChEMBL: CHEMBL52046

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 73562