TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 965.106 | Formula: C46H68N12O11
H donors: 12 H acceptors: 11 LogP: -4.56 Rotable bonds: 34
Rule of 5 violations (Lipinski): 4
SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCN=C(N)N)N)C
InChi: 1S/C46H68N12O11/c1-5-26(4)36(56-43(66)37(48)57-41(64)35(25(2)3)55-39(62)30(18-12-20-51-46(49)50)52-38(61)29(47)24-34(59)60)42(65)53-31(22-27-14-8-6-9-15-27)44(67)58-21-13-19-33(58)40(63)54-32(45(68)69)23-28-16-10-7-11-17-28/h6-11,14-17,25-26,29-33,35-37H,5,12-13,18-24,47-48H2,1-4H3,(H,52,61)(H,53,65)(H,54,63)(H,55,62)(H,56,66)(H,57,64)(H,59,60)(H,68,69)(H4,49,50,51)/t26-,29-,30-,31-,32-,33-,35-,36-,37+/m0/s1
InChiKey: XBEQFYZEXZOBHW-GCEBPVJJSA-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	angiotensin II receptor, type 2	Starlite/ChEMBL	References
Rattus norvegicus	Type-1B angiotensin II receptor	Starlite/ChEMBL	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	neuropeptide receptor	Type-1B angiotensin II receptor	359 aa	317 aa	24.6 %
Schistosoma mansoni	opsin-like receptor	Type-1B angiotensin II receptor	359 aa	299 aa	25.8 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Type-1B angiotensin II receptor	359 aa	307 aa	22.1 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	305 aa	24.9 %
Brugia malayi	putative neuropeptide receptor NPR1	Type-1B angiotensin II receptor	359 aa	295 aa	27.1 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	314 aa	25.2 %
Echinococcus multilocularis	allatostatin A receptor	Type-1B angiotensin II receptor	359 aa	342 aa	26.6 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Type-1B angiotensin II receptor	359 aa	300 aa	21.0 %
Brugia malayi	ORL1-like opioid receptor	Type-1B angiotensin II receptor	359 aa	314 aa	20.4 %
Echinococcus granulosus	tm gpcr rhodopsin	Type-1B angiotensin II receptor	359 aa	300 aa	21.0 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Type-1B angiotensin II receptor	359 aa	363 aa	23.7 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Type-1B angiotensin II receptor	359 aa	366 aa	19.7 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Type-1B angiotensin II receptor	359 aa	343 aa	23.0 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	292 aa	24.7 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	309 aa	18.8 %
Echinococcus multilocularis	neuropeptide receptor	Type-1B angiotensin II receptor	359 aa	317 aa	24.9 %
Brugia malayi	GnHR receptor homolog	Type-1B angiotensin II receptor	359 aa	357 aa	20.4 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	386 aa	24.4 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Type-1B angiotensin II receptor	359 aa	365 aa	20.0 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Type-1B angiotensin II receptor	359 aa	354 aa	20.6 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Type-1B angiotensin II receptor	359 aa	323 aa	25.7 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Type-1B angiotensin II receptor	359 aa	350 aa	23.1 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Type-1B angiotensin II receptor	359 aa	346 aa	18.2 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Type-1B angiotensin II receptor	359 aa	363 aa	23.4 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	angiotensin II receptor, type 2	363 aa	398 aa	18.3 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	350 aa	24.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Type-1B angiotensin II receptor	359 aa	307 aa	24.1 %
Loa Loa (eye worm)	hypothetical protein	Type-1B angiotensin II receptor	359 aa	308 aa	27.6 %
Onchocerca volvulus		Type-1B angiotensin II receptor	359 aa	355 aa	23.9 %
Loa Loa (eye worm)	neuropeptide F receptor	Type-1B angiotensin II receptor	359 aa	344 aa	23.5 %
Echinococcus granulosus	allatostatin A receptor	Type-1B angiotensin II receptor	359 aa	342 aa	27.2 %
Loa Loa (eye worm)	hypothetical protein	Type-1B angiotensin II receptor	359 aa	329 aa	24.0 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Type-1B angiotensin II receptor	359 aa	325 aa	20.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2469	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Giardia lamblia	GTOR	0.0172	0.0271	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.14	0.5474	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0172	0.0271	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0864	0.32	1
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0255	0.0621	0.0673
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0172	0.0271	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0172	0.0271	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0172	0.0271	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0172	0.0271	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0172	0.0271	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Leishmania major	hypothetical protein, conserved	0.0897	0.334	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0172	0.0271	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.7 nM	Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 h at 25 degree C	ChEMBL.	16220978
Ki (binding)	> 10000 nM	Binding affinity for angiotensin II receptor, type 1 in rat liver membrane using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 2 h at 25 degree C	ChEMBL.	16220978

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: CHEMBL3350599

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 997127