TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 712.907 | Formula: C25H25ClF3IN4O5S
H donors: 2 H acceptors: 5 LogP: 6.34 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: CCCCc1nc(c(n1Cc1ccc(cc1)NC(=O)c1cc(I)ccc1NS(=O)(=O)C(F)(F)F)CC(=O)OC)Cl
InChi: 1S/C25H25ClF3IN4O5S/c1-3-4-5-21-32-23(26)20(13-22(35)39-2)34(21)14-15-6-9-17(10-7-15)31-24(36)18-12-16(30)8-11-19(18)33-40(37,38)25(27,28)29/h6-12,33H,3-5,13-14H2,1-2H3,(H,31,36)
InChiKey: VSYAUMRHEHGWQT-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
Rattus norvegicus	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 multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II receptor	359 aa	303 aa	22.4 %
Schistosoma mansoni	adenoreceptor	Angiotensin II receptor	359 aa	329 aa	24.0 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	303 aa	25.1 %
Brugia malayi	putative neuropeptide receptor NPR1	Angiotensin II receptor	359 aa	295 aa	27.5 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Angiotensin II receptor	359 aa	334 aa	23.7 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	386 aa	24.9 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	312 aa	19.2 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II receptor	359 aa	327 aa	24.2 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II receptor	359 aa	299 aa	25.1 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II receptor	359 aa	407 aa	19.4 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II receptor	359 aa	330 aa	26.7 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II receptor	359 aa	336 aa	22.3 %
Echinococcus multilocularis	growth hormone secretagogue receptor type 1	Angiotensin II receptor	359 aa	351 aa	21.9 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Angiotensin II receptor	359 aa	351 aa	21.9 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II receptor	359 aa	348 aa	25.9 %
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II receptor	359 aa	303 aa	22.4 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II receptor	359 aa	335 aa	23.3 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II receptor	359 aa	356 aa	24.2 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II receptor	359 aa	406 aa	20.0 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II receptor	359 aa	348 aa	25.9 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II receptor	359 aa	311 aa	23.5 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II receptor	359 aa	316 aa	25.0 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	395 aa	23.0 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II receptor	359 aa	316 aa	25.3 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Angiotensin II receptor	359 aa	352 aa	20.5 %
Brugia malayi	GnHR receptor homolog	Angiotensin II receptor	359 aa	364 aa	20.9 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	314 aa	25.8 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Angiotensin II receptor	359 aa	308 aa	22.4 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	294 aa	23.8 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Angiotensin II receptor	359 aa	337 aa	24.0 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II receptor	359 aa	314 aa	20.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II receptor	359 aa	314 aa	26.1 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Angiotensin II receptor	359 aa	346 aa	18.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Brugia malayi	Disorganized muscle protein 1	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Echinococcus multilocularis	neuroglian	0.0053	0.7512	0.7072
Loa Loa (eye worm)	hypothetical protein	0.0045	0.5246	0.5892
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0045	0.5246	0.2306
Echinococcus multilocularis	hemicentin 1	0.0045	0.5246	0.2306
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0045	0.5246	0.5892
Loa Loa (eye worm)	hypothetical protein	0.0045	0.5246	0.5892
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Brugia malayi	Prion-like-	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Echinococcus multilocularis	roundabout 2	0.0045	0.5246	0.2306
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0045	0.5246	0.5892
Loa Loa (eye worm)	hypothetical protein	0.0045	0.5246	0.5892
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Brugia malayi	Prion-like-	0.0042	0.415	0.4661
Loa Loa (eye worm)	TK/ROR protein kinase	0.0057	0.8904	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0045	0.5246	0.5892
Echinococcus multilocularis	tyrosine protein kinase otk	0.0045	0.5246	0.2306
Echinococcus multilocularis	neuroglian	0.0045	0.5246	0.2306
Echinococcus granulosus	neuroglian	0.0053	0.7512	0.7072
Echinococcus granulosus	tyrosine protein kinase transmembrane receptor	0.0057	0.8904	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.5246	0.5892
Echinococcus multilocularis	peroxidasin	0.0045	0.5246	0.2306
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0045	0.5246	0.5892
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Schistosoma mansoni	neurotracting/lsamp/neurotrimin/obcam related cell adhesion molecule	0.0045	0.5246	0.1874
Brugia malayi	kettin	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0045	0.5246	0.5892
Brugia malayi	Prion-like-	0.0042	0.415	0.4661
Echinococcus granulosus	lachesin	0.0045	0.5246	0.2306
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	projectin	0.0042	0.415	0.4661
Brugia malayi	protein unc-22	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0045	0.5246	0.5892
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0045	0.5246	0.5892
Loa Loa (eye worm)	CAMK protein kinase	0.0042	0.415	0.4661
Brugia malayi	Leucine Rich Repeat family protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0045	0.5246	0.5892
Schistosoma mansoni	nephrin	0.0053	0.7512	0.5747
Brugia malayi	Prion-like-	0.0045	0.5246	0.5892
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0045	0.5246	0.2306
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Schistosoma mansoni	septate junction protein	0.0045	0.5246	0.1874
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.415	0.4661
Echinococcus multilocularis	tyrosine protein kinase transmembrane receptor	0.0057	0.8904	1
Brugia malayi	Animal haem peroxidase family protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Echinococcus granulosus	neuroglian	0.0045	0.5246	0.2306
Loa Loa (eye worm)	animal heme peroxidase	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.415	0.4661
Schistosoma mansoni	cell adhesion molecule	0.0045	0.5246	0.1874
Echinococcus granulosus	roundabout 2	0.0056	0.8608	0.9377
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Echinococcus granulosus	twitchin	0.0053	0.7512	0.7072
Loa Loa (eye worm)	disorganized muscle protein 1	0.0042	0.415	0.4661
Echinococcus multilocularis	roundabout 2	0.0045	0.5246	0.2306
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Brugia malayi	Peroxidasin	0.0045	0.5246	0.5892
Loa Loa (eye worm)	hypothetical protein	0.0045	0.5246	0.5892
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0045	0.5246	0.5892
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0045	0.5246	0.2306
Loa Loa (eye worm)	one IG domain family member	0.0042	0.415	0.4661
Echinococcus multilocularis	roundabout 2	0.0056	0.8608	0.9377
Schistosoma mansoni	titin	0.0045	0.5246	0.1874
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0045	0.5246	0.5892
Echinococcus granulosus	hemicentin 1	0.0045	0.5246	0.2306
Echinococcus granulosus	roundabout 2	0.0045	0.5246	0.2306
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Schistosoma mansoni	neuroglian	0.0045	0.5246	0.1874
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.415	0.4661
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0045	0.5246	0.2306
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0045	0.5246	0.5892
Onchocerca volvulus	Basement membrane proteoglycan homolog	0.0045	0.5246	0.2306
Schistosoma mansoni	cell adhesion molecule	0.0045	0.5246	0.1874
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0045	0.5246	0.5892
Schistosoma mansoni	roundabout	0.0045	0.5246	0.1874
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0045	0.5246	0.5892
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Schistosoma mansoni	nephrin	0.0045	0.5246	0.1874
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0045	0.5246	0.5892
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0045	0.5246	0.2306
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Echinococcus granulosus	tyrosine protein kinase otk	0.0045	0.5246	0.2306
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0045	0.5246	0.5892
Brugia malayi	Myb-like DNA-binding domain containing protein	0.0042	0.415	0.4661
Brugia malayi	Wrapper/rega-1/klingon homolog protein 1	0.0042	0.415	0.4661
Schistosoma mansoni	septate junction protein	0.0045	0.5246	0.1874
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Schistosoma mansoni	cell adhesion molecule	0.0045	0.5246	0.1874
Echinococcus granulosus	peroxidasin	0.0045	0.5246	0.2306
Loa Loa (eye worm)	hypothetical protein	0.0056	0.8608	0.9668
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Echinococcus granulosus	roundabout 2	0.0045	0.5246	0.2306
Echinococcus granulosus	contactin	0.0045	0.5246	0.2306
Echinococcus multilocularis	lachesin	0.0045	0.5246	0.2306
Loa Loa (eye worm)	TK protein kinase	0.0057	0.8904	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0042	0.415	0.4661
Loa Loa (eye worm)	hypothetical protein	0.0056	0.8608	0.9668
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0045	0.5246	0.2306
Onchocerca volvulus	Tyrosine kinase homolog	0.0057	0.8904	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0057	0.8904	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0045	0.5246	0.5892
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.415	0.4661
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.415	0.4661
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0045	0.5246	0.1874
Echinococcus multilocularis	hemicentin 1	0.0045	0.5246	0.2306
Loa Loa (eye worm)	hypothetical protein	0.0042	0.415	0.4661

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.4 uM	Inhibitory concentration of the compound that gave 50 percent displacement of specific binding of [3H]-AII (2 nM) to Angiotensin II receptor	ChEMBL.	2329553
IC50 (binding)	= 3.4 uM	Inhibitory concentration of the compound that gave 50 percent displacement of specific binding of [3H]-AII (2 nM) to Angiotensin II receptor	ChEMBL.	2329553
pKa	= 4.5	Dissociation constant (pKa)	ChEMBL.	2329553

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 33729