TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 734.152 | Formula: C37H47Cl3N4O5
H donors: 3 H acceptors: 5 LogP: 6.88 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: C1CCC(CC1)NC1CCCCC1.CCCCc1nc(c(n1Cc1ccc(cc1)NC(=O)c1c(Cl)ccc(c1C(=O)O)Cl)CC(=O)OC)Cl
InChi: 1S/C25H24Cl3N3O5.C12H23N/c1-3-4-5-19-30-23(28)18(12-20(32)36-2)31(19)13-14-6-8-15(9-7-14)29-24(33)21-16(26)10-11-17(27)22(21)25(34)35;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h6-11H,3-5,12-13H2,1-2H3,(H,29,33)(H,34,35);11-13H,1-10H2
InChiKey: XQEDYBZRWPPJKG-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
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Angiotensin II receptor	359 aa	346 aa	18.2 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II receptor	359 aa	335 aa	23.3 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Angiotensin II receptor	359 aa	352 aa	20.5 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Angiotensin II receptor	359 aa	337 aa	24.0 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	312 aa	19.2 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Angiotensin II receptor	359 aa	334 aa	23.7 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	314 aa	25.8 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II receptor	359 aa	407 aa	19.4 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	303 aa	25.1 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Angiotensin II receptor	359 aa	351 aa	21.9 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II receptor	359 aa	356 aa	24.2 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II receptor	359 aa	303 aa	22.4 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II receptor	359 aa	336 aa	22.3 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Angiotensin II receptor	359 aa	308 aa	22.4 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II receptor	359 aa	314 aa	26.1 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II receptor	359 aa	314 aa	20.1 %
Brugia malayi	GnHR receptor homolog	Angiotensin II receptor	359 aa	364 aa	20.9 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II receptor	359 aa	327 aa	24.2 %
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 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	386 aa	24.9 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II receptor	359 aa	406 aa	20.0 %
Schistosoma mansoni	adenoreceptor	Angiotensin II receptor	359 aa	329 aa	24.0 %
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	growth hormone secretagogue receptor type 1	Angiotensin II receptor	359 aa	351 aa	21.9 %
Brugia malayi	putative neuropeptide receptor NPR1	Angiotensin II receptor	359 aa	295 aa	27.5 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II receptor	359 aa	299 aa	25.1 %
Onchocerca volvulus		Angiotensin II receptor	359 aa	294 aa	23.8 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II receptor	359 aa	348 aa	25.9 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II receptor	359 aa	330 aa	26.7 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II receptor	359 aa	311 aa	23.5 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II receptor	359 aa	316 aa	25.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	UDP-galactopyranose mutase	0.0062	0.1208	1
Brugia malayi	hypothetical protein	0.0009	0.0068	0.0283
Entamoeba histolytica	hypothetical protein	0.002	0.0301	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0011	0.0122	0.2484
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0138	0.057
Brugia malayi	amine oxidase, flavin-containing family protein	0.0062	0.1208	0.4994
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0074	0.1482	0.6123
Schistosoma mansoni	ap endonuclease	0.0018	0.0264	0.0264
Toxoplasma gondii	exonuclease III APE	0.0018	0.0264	0.0871
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0264	0.1092
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0264	0.1092
Trypanosoma brucei	DNA polymerase IV, putative	0.0011	0.0122	0.2484
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0062	0.1208	0.11
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0074	0.1482	0.1482
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0264	0.1309
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0062	0.1208	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0012	0.0138	0.0159
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1208	0.4994
Schistosoma mansoni	ap endonuclease	0.0018	0.0264	0.0264
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0074	0.1482	0.1709
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0264	0.0166
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0012	0.0138	0.057
Entamoeba histolytica	hypothetical protein	0.002	0.0301	1
Plasmodium vivax	hypothetical protein, conserved	0.0062	0.1208	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0011	0.0122	0.0141
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0062	0.1208	0.1208
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0264	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0122	0.0504
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1208	0.4994
Echinococcus multilocularis	GPCR, family 2	0.0012	0.0138	0.0138
Echinococcus multilocularis	dna polymerase eta	0.0011	0.0122	0.0122
Echinococcus granulosus	roundabout 2	0.0008	0.0042	0.0049
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0006	0.0001	0.0001
Brugia malayi	ImpB/MucB/SamB family protein	0.0011	0.0122	0.0504
Trypanosoma brucei	PAB1-binding protein , putative	0.0014	0.0174	0.418
Onchocerca volvulus		0.0112	0.228	0.976
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0012	0.0138	0.0159
Echinococcus multilocularis	roundabout 2	0.0008	0.0042	0.0042
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0264	0.0305
Leishmania major	hypothetical protein, conserved	0.0014	0.0174	0.0479
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0264	0.0871
Echinococcus granulosus	dna polymerase eta	0.0011	0.0122	0.0141
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0062	0.1208	0.1394
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.002	0.0301	0.0301
Brugia malayi	hypothetical protein	0.0062	0.1208	0.4994
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0062	0.1208	1
Brugia malayi	hypothetical protein	0.002	0.0301	0.1245
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0012	0.0138	0.0138
Schistosoma mansoni	DNA polymerase eta	0.0011	0.0122	0.0122
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0264	0.7116
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0042	0.0176
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0062	0.1208	0.11
Trypanosoma brucei	unspecified product	0.0011	0.0122	0.2484
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0062	0.1208	1
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.0408	0.8668	1
Brugia malayi	hypothetical protein	0.0014	0.0174	0.0719
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0264	0.1309
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0074	0.1482	0.1482
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0062	0.1208	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0012	0.0138	0.057
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0074	0.1482	0.1482
Schistosoma mansoni	hypothetical protein	0.0012	0.0138	0.0138
Brugia malayi	SWIRM domain containing protein	0.0062	0.1208	0.4994
Entamoeba histolytica	hypothetical protein	0.002	0.0301	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0011	0.0122	0.0122
Echinococcus multilocularis		0.0062	0.1208	0.1208
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0012	0.0138	0.0138
Schistosoma mansoni	hypothetical protein	0.002	0.0301	0.0301
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0011	0.0122	0.0122
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.002	0.0301	0.0348
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1208	0.4994
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0264	0.0144
Schistosoma mansoni	transcription factor LCR-F1	0.002	0.0301	0.0301
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0264	0.0871
Toxoplasma gondii	histone lysine-specific demethylase	0.0062	0.1208	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0264	1
Schistosoma mansoni	hypothetical protein	0.0012	0.0138	0.0138
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0062	0.1208	1
Echinococcus granulosus	GPCR family 2	0.0012	0.0138	0.0159
Mycobacterium ulcerans	monoamine oxidase	0.0062	0.1208	0.11
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0011	0.0122	0.0122
Trypanosoma cruzi	PAB1-binding protein , putative	0.0014	0.0174	0.0479
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0001	0.0005
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Schistosoma mansoni	hypothetical protein	0.0022	0.0353	0.0353
Entamoeba histolytica	hypothetical protein	0.002	0.0301	1
Onchocerca volvulus		0.0062	0.1208	0.5172
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0038	0.0703	0.2906
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0038	0.0703	0.2906
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0442	0.1825
Echinococcus multilocularis	dna polymerase kappa	0.0011	0.0122	0.0122
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0011	0.0122	0.0504
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0006	0.001	0.001
Echinococcus granulosus	protoporphyrinogen oxidase	0.0408	0.8668	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0011	0.0122	0.2484
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Schistosoma mansoni	hypothetical protein	0.0067	0.1312	0.1312
Echinococcus granulosus	dna polymerase kappa	0.0011	0.0122	0.0141
Schistosoma mansoni	hypothetical protein	0.0067	0.1312	0.1312
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1208	0.4994
Brugia malayi	latrophilin 2 splice variant baaae	0.0026	0.0442	0.1825
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0062	0.1208	0.1394
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.047	1	1
Schistosoma mansoni	cell adhesion molecule	0.0006	0.0001	0.0001
Plasmodium falciparum	protoporphyrinogen oxidase	0.0062	0.1208	1
Loa Loa (eye worm)	hypothetical protein	0.0008	0.0042	0.0176
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0074	0.1482	0.6123
Schistosoma mansoni	amine oxidase	0.0062	0.1208	0.1208
Echinococcus granulosus	geminin	0.0067	0.1312	0.1514
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1208	0.4994
Trypanosoma brucei	RNA helicase, putative	0.0022	0.0353	1
Schistosoma mansoni	hypothetical protein	0.0026	0.0442	0.0442
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0074	0.1482	0.1482
Onchocerca volvulus	Tyrosine kinase homolog	0.0114	0.2336	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0062	0.1208	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0011	0.0122	0.0504
Trypanosoma brucei	DNA polymerase eta, putative	0.0011	0.0122	0.2484
Mycobacterium tuberculosis	Possible oxidoreductase	0.0062	0.1208	0.1271
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0264	0.793
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0074	0.1482	0.1709
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0264	0.5
Schistosoma mansoni	hypothetical protein	0.0006	0.001	0.001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Schistosoma mansoni	hypothetical protein	0.0012	0.0138	0.0138
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0264	0.5
Mycobacterium ulcerans	dehydrogenase	0.0062	0.1208	0.11
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0062	0.1208	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0074	0.1482	0.1482
Trypanosoma cruzi	PAB1-binding protein , putative	0.0014	0.0174	0.0479
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0118	0.242	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0011	0.0122	0.2484
Brugia malayi	Latrophilin receptor protein 2	0.0012	0.0138	0.057
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0006	0.001	0.0011
Schistosoma mansoni	hypothetical protein	0.0012	0.0138	0.0138
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0038	0.0703	0.2906
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.047	1	0.5
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.047	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0118	0.242	1
Mycobacterium ulcerans	oxidoreductase	0.0062	0.1208	0.11
Echinococcus multilocularis	geminin	0.0067	0.1312	0.1312
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0264	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0062	0.1208	0.4994
Echinococcus multilocularis	protoporphyrinogen oxidase	0.047	1	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0264	1
Schistosoma mansoni	amine oxidase	0.0062	0.1208	0.1208
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0062	0.1208	0.1271
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0703	0.2906
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0174	0.0719
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0264	0.0264
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0062	0.1208	0.1208
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0444	0.9455	0.9455
Plasmodium vivax	hypothetical protein, conserved	0.0062	0.1208	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.018 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

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: CHEMBL1744348

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 1523276