TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.466 | Formula: C22H25N5O3
H donors: 2 H acceptors: 6 LogP: 3.42 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCCC(=O)N([C@H](C(=O)O)C)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
InChi: 1S/C22H25N5O3/c1-3-4-9-20(28)27(15(2)22(29)30)14-16-10-12-17(13-11-16)18-7-5-6-8-19(18)21-23-25-26-24-21/h5-8,10-13,15H,3-4,9,14H2,1-2H3,(H,29,30)(H,23,24,25,26)/t15-/m0/s1
InChiKey: QFCDZSRVDUYPKU-HNNXBMFYSA-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 1	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	pyroglutamylated rfamide peptide receptor	angiotensin II receptor, type 1	359 aa	403 aa	19.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Loa Loa (eye worm)	hypothetical protein	0.1905	0.9838	0.9981
Trichomonas vaginalis	hypothetical protein	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Mycobacterium leprae	Possible transporter protein	0.0051	0.0089	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase type, putative	0.0051	0.0089	0.5
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1909	0.9856	1
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase type, putative	0.0051	0.0089	0.5
Echinococcus multilocularis	voltage gated potassium channel	0.0051	0.0089	0.009
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0089	0.0089
Leishmania major	protein kinase, putative	0.0034	0	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Loa Loa (eye worm)	CAMK/CAMKL/PASK protein kinase	0.0513	0.2516	0.2485
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1909	0.9856	1
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Loa Loa (eye worm)	TKL/MLK/LZK protein kinase	0.1909	0.9856	1
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0089	0.0089
Trichomonas vaginalis	adenylate cyclase type VI, putative	0.0051	0.0089	0.5
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0034	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Loa Loa (eye worm)	HMP-2 protein	0.0099	0.0337	0.0254
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase type vIII, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0051	0.0089	0.5
Onchocerca volvulus		0.0513	0.2516	1
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase beta 2 subunit, putative	0.0051	0.0089	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0034	0	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0051	0.0089	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0089	0.0089
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Schistosoma mansoni	hypothetical protein	0.0051	0.0089	0.0089
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase beta 1 subunit, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0051	0.0089	0.5
Echinococcus granulosus	beta catenin	0.0099	0.0337	0.0342
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0051	0.0089	0.5
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0034	0	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Schistosoma mansoni	beta-catenin	0.0099	0.0337	0.0337
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0051	0.0089	0.009
Trypanosoma cruzi	STE/STE11 serine/threonine-protein kinase, putative	0.0034	0	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase type IX, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Brugia malayi	Protein kinase domain containing protein	0.1909	0.9856	1
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	intestinal guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase type III, putative	0.0051	0.0089	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0051	0.0089	0.009
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0051	0.0089	0.5
Loa Loa (eye worm)	hypothetical protein	0.1905	0.9838	0.9981
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0051	0.0089	0.5
Echinococcus multilocularis	beta catenin	0.0099	0.0337	0.0342
Trichomonas vaginalis	adenylate cyclase type III, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	soluble guanylate cyclase gcy, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0089	0.0089
Echinococcus granulosus	single minded 2	0.0051	0.0089	0.009
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Trypanosoma brucei	STE group serine/threonine-protein kinase, putative	0.0055	0.0107	1
Trichomonas vaginalis	adenylyl cyclase type V, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Plasmodium falciparum	protein kinase, putative	0.0034	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Brugia malayi	Armadillo/beta-catenin-like repeat family protein	0.0099	0.0337	0.0254
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	adenylate cyclase type, putative	0.0051	0.0089	0.5
Schistosoma mansoni	60S ribosomal protein L21	0.0051	0.0089	0.0089
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0051	0.0089	0.009
Trichomonas vaginalis	adenylate and guanylate cyclases, putative	0.0051	0.0089	0.5
Trichomonas vaginalis	guanylate cyclase, putative	0.0051	0.0089	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0051	0.0089	0.0089

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.011 uM	Tested for inhibition of Angiotensin II-induced pressor response in rabbit aorta	ChEMBL.	No reference
IC50 (binding)	= 0.024 uM	Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)	ChEMBL.	No reference
IC50 (binding)	= 0.024 uM	Tested for inhibition of Angiotensin II receptor, type 1 in the absence of bovine serum albumin (BSA)	ChEMBL.	No reference
Inhibition (functional)	= 33 %	Tested for inhibition of Angiotensin II-induced pressor response in pithed rat model after 10 mg/kg peroral administration	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: CHEMBL112523

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 186898