TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 644.78 | Formula: C35H40N4O6S
H donors: 1 H acceptors: 5 LogP: 5.66 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CCCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)NC(=O)C1CC1)N(C(=O)OCC(C)C)C
InChi: 1S/C35H40N4O6S/c1-5-6-11-32-36-30-19-18-27(38(4)35(42)45-22-23(2)3)20-29(30)34(41)39(32)21-24-12-14-25(15-13-24)28-9-7-8-10-31(28)46(43,44)37-33(40)26-16-17-26/h7-10,12-15,18-20,23,26H,5-6,11,16-17,21-22H2,1-4H3,(H,37,40)
InChiKey: LABWOBZQQQGAEC-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
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	23.1 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	398 aa	18.3 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	346 aa	18.2 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	328 aa	20.7 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	21.4 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	356 aa	23.3 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	398 aa	18.1 %
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	305 aa	21.6 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	299 aa	25.1 %
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	306 aa	22.5 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	333 aa	21.3 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
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	313 aa	25.6 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	21.8 %
Brugia malayi	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	20.3 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	307 aa	22.5 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	308 aa	27.3 %
Schistosoma mansoni	adenoreceptor	Angiotensin II type 2 (AT-2) receptor	363 aa	328 aa	22.0 %
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 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	22.1 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	342 aa	24.6 %
Onchocerca volvulus		Angiotensin II type 2 (AT-2) receptor	363 aa	311 aa	23.8 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	340 aa	24.1 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II type 2 (AT-2) receptor	363 aa	341 aa	22.0 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	364 aa	20.9 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	399 aa	25.3 %
Brugia malayi	putative neuropeptide receptor NPR1	Angiotensin II type 1a (AT-1a) receptor	359 aa	295 aa	27.1 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	335 aa	23.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II type 2 (AT-2) receptor	363 aa	310 aa	23.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0453	0.0944	0.5629
Mycobacterium ulcerans	UDP-N-acetylmuramate--L-alanine ligase	0.2675	0.5774	0.5758
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl tripeptide synthase	0.1365	0.2926	0.2189
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0063	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0387
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0387
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0047	0.0063	0.003
Loa Loa (eye worm)	FolC protein	0.0453	0.0944	1
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0081	0.0135	0.1428
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0063	0.0663
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0081	0.0135	0.0804
Plasmodium vivax	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0453	0.0944	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0063	0.0663
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0063	0.0663
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0066	0.0103	0.1089
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0081	0.0135	0.1428
Echinococcus multilocularis	calpain A	0.0066	0.0103	0.0613
Mycobacterium ulcerans	folylpolyglutamate synthase protein FolC	0.1365	0.2926	0.29
Echinococcus multilocularis	folylpolyglutamate synthase, mitochondrial	0.0453	0.0944	0.5629
Chlamydia trachomatis	bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase	0.2675	0.5774	0.5758
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0387
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0066	0.0103	0.0613
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0135	0.1428
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramate-alanine ligase	0.2675	0.5774	0.5333
Chlamydia trachomatis	UDP-N-acetylmuramoylalanine--D-glutamate ligase	0.1365	0.2926	0.29
Chlamydia trachomatis	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase	0.1365	0.2926	0.29
Echinococcus granulosus	folylpolyglutamate synthase, mitochondrial	0.0453	0.0944	1
Treponema pallidum	UDP-N-acetylmuramate--L-alanine ligase	0.2675	0.5774	0.4025
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0066	0.0103	0.1089
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylmuramyl pentapeptide synthase	0.462	1	1
Brugia malayi	calpain family protein 1	0.0063	0.0096	0.1015
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF)	0.462	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0063	0.0663
Entamoeba histolytica	acyl-coA synthetase, putative	0.0047	0.0063	1
Brugia malayi	calpain family protein 1	0.0063	0.0096	0.1015
Leishmania major	folylpolyglutamate synthetase	0.0453	0.0944	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0055	0.0585
Mycobacterium tuberculosis	Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.462	1	1
Plasmodium falciparum	dihydrofolate synthase/folylpolyglutamate synthase	0.0453	0.0944	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0055	0.0585
Mycobacterium leprae	possible ligase	0.0453	0.0944	0.0887
Schistosoma mansoni	apoptosis regulator bax	0.0081	0.0135	0.1428
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0063	0.0663
Schistosoma mansoni	hypothetical protein	0.0081	0.0135	0.1428
Brugia malayi	FolC bifunctional protein	0.0453	0.0944	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0387
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.462	1	1
Echinococcus multilocularis	calpain family protein 1, d	0.0044	0.0055	0.0329
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0063	0.0663
Trypanosoma brucei	folylpolyglutamate synthase, putative	0.0453	0.0944	1
Schistosoma mansoni	hypothetical protein	0.0081	0.0135	0.1428
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0047	0.0063	0.003
Echinococcus granulosus	calpain A	0.0066	0.0103	0.1089
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0063	0.0026
Schistosoma mansoni	folylpolyglutamate synthase	0.0453	0.0944	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0047	0.0063	0.0026
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0063	1
Loa Loa (eye worm)	calpain family protein 1	0.0044	0.0055	0.0585
Mycobacterium ulcerans	UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase	0.1365	0.2926	0.29
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.0036	0.0004
Toxoplasma gondii	bifunctional protein FolC subfamily protein	0.0453	0.0944	0.5
Loa Loa (eye worm)	calpain family protein 1	0.0063	0.0096	0.1015
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0047	0.0063	0.0026
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0063	0.0663
Trypanosoma cruzi	folylpolyglutamate synthetase	0.0453	0.0944	1
Mycobacterium tuberculosis	Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS)	0.1365	0.2926	0.2903
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0036	0.0387
Mycobacterium ulcerans	UDP-N-acetylmuramyl tripeptide synthase	0.0453	0.0944	0.0911
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0063	0.0026
Mycobacterium leprae	PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS)	0.1365	0.2926	0.2882
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0063	0.0026
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0063	0.0096	0.1015
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0096	0.1015
Plasmodium vivax	acyl-CoA synthetase, putative	0.0035	0.0036	0.0387
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0081	0.0135	0.1428
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0063	1
Treponema pallidum	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE)	0.2675	0.5774	0.4025
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0096	0.1015
Trypanosoma cruzi	folylpolyglutamate synthase, putative	0.0453	0.0944	1
Mycobacterium leprae	ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF	0.462	1	1
Loa Loa (eye worm)	apoptosis regulator protein	0.0081	0.0135	0.1428
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0066	0.0103	0.1089
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0047	0.0063	0.0026
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0047	0.0063	0.0026
Echinococcus granulosus	folylpolyglutamate synthase mitochondrial	0.0453	0.0944	1
Trichomonas vaginalis	dihydrofolate synthase/folylpolyglutamate synthase, putative	0.0453	0.0944	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0063	0.0663
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0081	0.0135	0.0804
Onchocerca volvulus	Putative folylpolyglutamate synthase	0.0453	0.0944	1
Mycobacterium ulcerans	hypothetical protein	0.0047	0.0063	0.0026
Mycobacterium tuberculosis	Possible ligase	0.0453	0.0944	0.0914
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0081	0.0135	0.1428
Mycobacterium ulcerans	UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase	0.2675	0.5774	0.5758
Onchocerca volvulus		0.0047	0.0063	0.0083
Schistosoma mansoni	hypothetical protein	0.0081	0.0135	0.1428
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.079	0.1676	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.4 nM	In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane	ChEMBL.	No reference
IC50 (binding)	= 7.4 nM	In vitro displacement of 125I-[Sar1, Ile8] from AT1 receptors in rabbit aorta membrane	ChEMBL.	No reference
IC50 (binding)	= 120 nM	In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors in rat midbrain	ChEMBL.	No reference
IC50 (binding)	= 120 nM	In vitro displacement of 125I-[Sar1, Ile8] from AT2 receptors 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: CHEMBL164769

Bibliographic References

No literature references available for this target.

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Detailed information for compound 283628