TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 531.623 | Formula: C29H29N3O5S
H donors: 2 H acceptors: 6 LogP: 5.52 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)NC(=O)c1ccccc1)C(=O)O)CC
InChi: 1S/C29H29N3O5S/c1-3-10-26-30-24(4-2)27(29(34)35)32(26)19-20-15-17-21(18-16-20)23-13-8-9-14-25(23)38(36,37)31-28(33)22-11-6-5-7-12-22/h5-9,11-18H,3-4,10,19H2,1-2H3,(H,31,33)(H,34,35)
InChiKey: JURUDOAGUPKVFW-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
Rattus norvegicus	Angiotensin II type 2 (AT-2) 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 multilocularis	G-protein coupled receptor, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	307 aa	22.5 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
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 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	299 aa	25.1 %
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	296 aa	23.0 %
Onchocerca volvulus		Angiotensin II type 2 (AT-2) receptor	363 aa	306 aa	22.5 %
Brugia malayi	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	20.3 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	21.4 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II type 2 (AT-2) receptor	363 aa	341 aa	22.0 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	342 aa	24.6 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	346 aa	18.2 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	398 aa	18.3 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	306 aa	22.2 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	325 aa	20.9 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	341 aa	23.2 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	23.1 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II type 2 (AT-2) receptor	363 aa	310 aa	23.5 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	308 aa	27.3 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	22.1 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	328 aa	20.7 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Angiotensin II type 1a (AT-1a) receptor	359 aa	342 aa	22.2 %
Onchocerca volvulus		Angiotensin II type 2 (AT-2) receptor	363 aa	311 aa	23.8 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	364 aa	20.9 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	398 aa	18.1 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	21.8 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	333 aa	21.3 %
Schistosoma mansoni	adenoreceptor	Angiotensin II type 2 (AT-2) receptor	363 aa	328 aa	22.0 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	356 aa	23.3 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	340 aa	24.1 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	399 aa	25.3 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	335 aa	23.0 %
Onchocerca volvulus		Angiotensin II type 2 (AT-2) receptor	363 aa	305 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.7362	0.7362
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Schistosoma mansoni	alpha-1 adrenergic receptor	0.0006	0.028	0.028
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Schistosoma mansoni	neuropeptide receptor	0.0006	0.028	0.028
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0542	1
Echinococcus granulosus	cpg binding protein	0.0035	0.4688	0.6224
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.7362	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0006	0.028	0.028
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0006	0.028	0.028
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	0.0006	0.028	0.028
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Schistosoma mansoni	amine GPCR	0.0006	0.028	0.028
Schistosoma mansoni	peptide (allatostatin/somatostatin)-like receptor	0.0006	0.028	0.028
Schistosoma mansoni	opsin-like receptor	0.0006	0.028	0.028
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0006	0.028	0.028
Brugia malayi	CXXC zinc finger family protein	0.0033	0.4403	0.5822
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.7362	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0006	0.028	0.028
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0651	0.0524
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Schistosoma mansoni	hypothetical protein	0.0006	0.028	0.028
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0006	0.028	0.028
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	0.0006	0.028	0.028
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.7362	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0006	0.028	0.028
Onchocerca volvulus		0.0033	0.4403	1
Schistosoma mansoni	histamine-responsive GPCR (AAF21638)	0.0006	0.028	0.028
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.7362	0.7362
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0651	0.0524
Schistosoma mansoni	biogenic amine receptor	0.0006	0.028	0.028
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Schistosoma mansoni	neuropeptide f receptor 76f	0.0006	0.028	0.028
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0006	0.028	0.028
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0006	0.028	0.028
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0006	0.028	0.028
Schistosoma mansoni	amine GPCR	0.0006	0.028	0.028
Schistosoma mansoni	biogenic amine receptor	0.0006	0.028	0.028
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.7362	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0651	0.0651
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0651	0.0524
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0956	0.0953
Schistosoma mansoni	cpg binding protein	0.0035	0.4688	0.4688
Schistosoma mansoni	growth hormone secretagogue receptor	0.0006	0.028	0.028
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0542	1
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0006	0.028	0.028
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.4403	0.5822
Schistosoma mansoni	histamine h1 receptor	0.0006	0.028	0.028
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.7362	0.7362
Schistosoma mansoni	thyrotropin-releasing hormone receptor	0.0006	0.028	0.028
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0006	0.028	0.028
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0956	0.0953
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0006	0.028	0.028
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0651	0.0524
Schistosoma mansoni	biogenic amine receptor	0.0006	0.028	0.028
Schistosoma mansoni	hypothetical protein	0.0006	0.028	0.028
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0936	0.0926
Schistosoma mansoni	amine GPCR	0.0006	0.028	0.028
Schistosoma mansoni	peptide (allatostatin)-like receptor	0.0006	0.028	0.028
Schistosoma mansoni	amine GPCR	0.0006	0.028	0.028
Schistosoma mansoni	cpg binding protein	0.0033	0.4403	0.4403
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.7362	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Schistosoma mansoni	neuropeptide F-like receptor	0.0006	0.028	0.028
Schistosoma mansoni	amine GPCR	0.0006	0.028	0.028
Schistosoma mansoni	neuropeptide receptor	0.0006	0.028	0.028
Schistosoma mansoni	adenoreceptor	0.0006	0.028	0.028
Schistosoma mansoni	neuropeptide F-like receptor	0.0006	0.028	0.028
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0127	0.0127
Schistosoma mansoni	opsin-like receptor	0.0006	0.028	0.028
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0956	0.0953
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0062	0.8869	0.5
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0006	0.028	0.028
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.7362	1
Schistosoma mansoni	biogenic amine (dopamine) receptor	0.0006	0.028	0.028
Plasmodium falciparum	zinc finger protein, putative	0.0004	0	0.5
Schistosoma mansoni	ancient conserved domain protein 2 (cyclin m2)	0.0006	0.028	0.028
Schistosoma mansoni	hypothetical protein	0.0006	0.028	0.028
Schistosoma mansoni	neuropeptide receptor	0.0006	0.028	0.028
Schistosoma mansoni	myosin xvIII	0.0006	0.028	0.028
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0006	0.028	0.028
Schistosoma mansoni	neuropeptide receptor	0.0006	0.028	0.028
Schistosoma mansoni	rhodopsin-like orphan GPCR	0.0006	0.028	0.028
Echinococcus multilocularis	cpg binding protein	0.0035	0.4688	0.6224
Schistosoma mansoni	opsin-like receptor	0.0006	0.028	0.028
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Trichomonas vaginalis	helicase, putative	0.0007	0.0542	1
Schistosoma mansoni	cpg binding protein	0.0035	0.4688	0.4688
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0542	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0542	1
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	0.0006	0.028	0.028
Entamoeba histolytica	hypothetical protein	0.0004	0	0.5
Schistosoma mansoni	hypothetical protein	0.0006	0.028	0.028

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.7 nM	In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta	ChEMBL.	No reference
IC50 (binding)	= 1.7 nM	In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace 125I-Sar,Ile8-AII in rabbit aorta	ChEMBL.	No reference
IC50 (binding)	= 7000 nM	In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain	ChEMBL.	No reference
IC50 (binding)	= 7000 nM	In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 125I-Sar,Ile8-AII in rat midbrain	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: CHEMBL165349

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 280972