TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 589.645 | Formula: C36H27N7O2
H donors: 0 H acceptors: 5 LogP: 5.89 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N(c1ccc2c(c1)c(=O)n(cn2)Cc1ccc(cc1)c1ccccc1c1nnnn1C)c1ccccc1)c1ccccc1
InChi: 1S/C36H27N7O2/c1-41-34(38-39-40-41)31-15-9-8-14-30(31)26-18-16-25(17-19-26)23-42-24-37-33-21-20-29(22-32(33)36(42)45)43(28-12-6-3-7-13-28)35(44)27-10-4-2-5-11-27/h2-22,24H,23H2,1H3
InChiKey: YNFAAQMACYFJII-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

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
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	303 aa	25.4 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	348 aa	26.4 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	399 aa	25.3 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	314 aa	25.5 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	325 aa	20.9 %
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	355 aa	23.9 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	308 aa	27.3 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	23.1 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	341 aa	23.2 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	25.8 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	299 aa	25.1 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	348 aa	26.4 %
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 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	24.6 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
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 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	296 aa	23.0 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	307 aa	22.5 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	24.3 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	356 aa	22.2 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Angiotensin II type 1a (AT-1a) receptor	359 aa	342 aa	22.2 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	404 aa	19.6 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	404 aa	19.1 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	335 aa	23.0 %
Schistosoma mansoni	adenoreceptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	23.7 %
Brugia malayi	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	20.3 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	333 aa	21.3 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	22.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0664	0.1973
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0664	0.1973
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0026	0.0478	0.1387
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0026	0.0478	0.142
Echinococcus granulosus	thioredoxin glutathione reductase	0.0074	0.1984	0.5491
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0026	0.0478	0.0581
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0026	0.0478	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0333	0.099
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0011	0.0013	0.0038
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0074	0.1984	0.5491
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0026	0.0478	0.0581
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0026	0.0478	0.5
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.0333	0.0198
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0026	0.0478	0.1058
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0026	0.0478	0.0218
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.03	0.0288
Schistosoma mansoni	DNA helicase recq1	0.0021	0.0333	0.099
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0333	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0013	0.00000000026994
Brugia malayi	Pre-SET motif family protein	0.0032	0.0664	0.0409
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0119	0.3367	1
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0333	0.0109
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0221	0.6545	0.6541
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0026	0.0478	0.0581
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0026	0.0478	0.1387
Trypanosoma cruzi	trypanothione reductase, putative	0.0074	0.1984	0.5877
Brugia malayi	Fibroblast growth factor family protein	0.0332	1	1
Loa Loa (eye worm)	hypothetical protein	0.0122	0.348	0.3472
Plasmodium falciparum	thioredoxin reductase	0.0026	0.0478	0.1058
Loa Loa (eye worm)	glutathione reductase	0.0074	0.1984	0.1974
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0026	0.0478	0.241
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0026	0.0478	1
Plasmodium falciparum	thioredoxin reductase	0.0074	0.1984	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0026	0.0478	0.1387
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0026	0.0478	0.1387
Mycobacterium tuberculosis	Probable oxidoreductase	0.0026	0.0478	0.1058
Brugia malayi	Protein kinase domain containing protein	0.0123	0.3513	0.3336
Treponema pallidum	NADH oxidase	0.0026	0.0478	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0026	0.0478	0.0581
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0026	0.0478	0.1058
Trypanosoma brucei	trypanothione reductase	0.0074	0.1984	0.5491
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.03	0.8998
Trichomonas vaginalis	CMGC family protein kinase	0.0119	0.3367	0.4264
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.0333	0.0046
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.0333	0.0109
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0026	0.0478	0.1387
Echinococcus multilocularis	mitogen activated protein kinase	0.0119	0.3367	1
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.0333	0.0034
Leishmania major	trypanothione reductase	0.0074	0.1984	0.5491
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0664	0.1973
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0119	0.3367	1
Echinococcus granulosus	mitogen activated protein kinase	0.0119	0.3367	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0026	0.0478	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0026	0.0478	0.0581
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0119	0.3367	0.3359
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.03	0.0856
Trichomonas vaginalis	CMGC family protein kinase	0.0119	0.3367	0.4264
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0026	0.0478	0.241
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0011	0.0013	0.0064
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0026	0.0478	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0664	0.1188
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0026	0.0478	0.0581
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0664	0.1973
Loa Loa (eye worm)	hypothetical protein	0.0332	1	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0628	0.107
Brugia malayi	Pre-SET motif family protein	0.0221	0.6545	0.6451
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0119	0.3367	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0664	0.0652
Brugia malayi	glutathione reductase	0.0074	0.1984	0.1765
Trichomonas vaginalis	CMGC family protein kinase	0.0119	0.3367	0.4264
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.0333	1
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0333	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0332	1	1
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.0333	0.0321
Entamoeba histolytica	recQ family DNA helicase	0.0011	0.0013	0.0381
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0333	0.0069
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.03	0.1511
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0664	0.1188
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.0333	0.0198
Trichomonas vaginalis	CMGC family protein kinase	0.0119	0.3367	0.4264
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0074	0.1984	1
Toxoplasma gondii	exonuclease III APE	0.002	0.03	0.0891
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0119	0.3367	1
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0333	0.0321
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0333	0.0069
Trichomonas vaginalis	mercuric reductase, putative	0.0026	0.0478	0.0248
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0026	0.0478	0.142
Trichomonas vaginalis	glutathione reductase, putative	0.0026	0.0478	0.0248
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.03	0.6171
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.03	0.0035
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.03	0.0856
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.0333	0.0109
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.0333	0.0109
Plasmodium vivax	thioredoxin reductase, putative	0.0074	0.1984	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0333	0.0046
Giardia lamblia	Kinase, CMGC MAPK	0.0119	0.3367	0.3162
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0026	0.0478	0.1058
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0026	0.0478	0.1387
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0026	0.0478	0.0184
Giardia lamblia	Hypothetical protein	0.0332	1	1
Schistosoma mansoni	ap endonuclease	0.002	0.03	0.0891
Plasmodium falciparum	glutathione reductase	0.0026	0.0478	0.1058
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0026	0.0478	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0664	0.1973
Toxoplasma gondii	NADPH-glutathione reductase	0.0026	0.0478	0.142
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0333	0.0109
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0119	0.3367	1
Plasmodium falciparum	glutathione reductase	0.0074	0.1984	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.0333	0.099
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0333	0.0109
Schistosoma mansoni	ap endonuclease	0.002	0.03	0.0891
Trypanosoma brucei	protein kinase, putative	0.0119	0.3367	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0026	0.0478	0.1387
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0026	0.0478	0.1387
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0026	0.0478	0.5
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.0333	0.0109
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0026	0.0478	0.1058
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0026	0.0478	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0333	0.0321
Brugia malayi	MAP kinase sur-1	0.0119	0.3367	0.3186
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0333	0.0956
Toxoplasma gondii	thioredoxin reductase	0.0074	0.1984	0.5893
Loa Loa (eye worm)	thioredoxin reductase	0.0074	0.1984	0.1974
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0119	0.3367	1
Brugia malayi	Thioredoxin reductase	0.0074	0.1984	0.1765
Onchocerca volvulus		0.0251	0.7494	1
Plasmodium vivax	glutathione reductase, putative	0.0074	0.1984	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.0333	0.0109
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0026	0.0478	0.0581
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0026	0.0478	0.1058
Plasmodium vivax	SET domain protein, putative	0.0032	0.0664	0.3348
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0664	0.1188
Schistosoma mansoni	blooms syndrome DNA helicase	0.0011	0.0013	0.0038
Trichomonas vaginalis	set domain proteins, putative	0.0251	0.7494	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0026	0.0478	0.0581
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0026	0.0478	0.0581
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0119	0.3367	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0119	0.3367	1
Schistosoma mansoni	serine/threonine protein kinase	0.0119	0.3367	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0026	0.0478	0.0581
Schistosoma mansoni	DNA helicase recq5	0.0021	0.0333	0.099
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0119	0.3367	1
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0119	0.3367	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.5 nM	Binding affinity against AT1 receptor in rabbit aorta	ChEMBL.	No reference
IC50 (binding)	= 2.5 nM	Binding affinity against AT1 receptor in rabbit aorta	ChEMBL.	No reference
Ratio (binding)	= 7.8	Ratio of receptor binding affinity of compound against rat midbrain tiss+ue (AT2) to that of rabbit aorta (AT1)	ChEMBL.	No reference
Ratio (binding)	= 7.8	Ratio of receptor binding affinity of compound against rat midbrain tiss+ue (AT2) to that of rabbit aorta (AT1)	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: CHEMBL28816

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 38056