TDR Targets

Basic information

Technical information

TDR Targets ID: 269334
Name: 2-[[4-[[3-butyl-5-(naphthalen-2-ylmethylsulfa nyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamo yl]benzoic acid
MW: 550.671 | Formula: C32H30N4O3S
H donors: 2 H acceptors: 5 LogP: 6.7 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCCCc1nnc(n1Cc1ccc(cc1)NC(=O)c1ccccc1C(=O)O)SCc1ccc2c(c1)cccc2
InChi: 1S/C32H30N4O3S/c1-2-3-12-29-34-35-32(40-21-23-13-16-24-8-4-5-9-25(24)19-23)36(29)20-22-14-17-26(18-15-22)33-30(37)27-10-6-7-11-28(27)31(38)39/h4-11,13-19H,2-3,12,20-21H2,1H3,(H,33,37)(H,38,39)
InChiKey: ZSPXHRNCRWZZCF-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

2-[[4-[[3-butyl-5-(2-naphthylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
2-[[4-[[3-butyl-5-(2-naphthalenylmethylthio)-1,2,4-triazol-4-yl]methyl]anilino]-oxomethyl]benzoic acid
2-[[4-[[3-butyl-5-(2-naphthylmethylthio)-1,2,4-triazol-4-yl]methyl]phenyl]carbamoyl]benzoic acid
2-[[[4-[[3-butyl-5-(2-naphthylmethylthio)-1,2,4-triazol-4-yl]methyl]phenyl]amino]-oxomethyl]benzoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Oryctolagus cuniculus	Angiotensin II type 1a (AT-1a) 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 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	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	333 aa	21.3 %
Brugia malayi	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	20.3 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	22.8 %
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	G-protein coupled receptor, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	307 aa	22.5 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	296 aa	23.0 %
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 %
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	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	24.6 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	299 aa	25.1 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	348 aa	26.4 %
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 %
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 %
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 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	303 aa	25.4 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	348 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.7931	0.7931
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.1112	0.0911
Brugia malayi	steroid hormone receptor	0.0012	0.1112	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1112	0.0911
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.1112	0.0911
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.1112	0.1112
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.7931	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.1112	0.0911
Echinococcus multilocularis	tar DNA binding protein	0.0073	1	1
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.1112	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.1112	0.0911
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.1112	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	1	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0059	0.7931	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.1112	0.0911
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.7061	0.7061
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.1112	0.0911
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1112	0.0911
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.1112	0.0911
Brugia malayi	hypothetical protein	0.0006	0.0316	0.0098
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0059	0.7931	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.1112	0.0911
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.022	0.022
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.7931	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.1112	0.0911
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0006	0.0316	0.0098
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.1112	0.0911
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0059	0.7931	0.5
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0059	0.7931	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0073	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.1112	0.0911
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.7931	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0316	0.0098
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.1112	0.0911
Loa Loa (eye worm)	TAR-binding protein	0.0073	1	1
Schistosoma mansoni	coup transcription factor	0.0012	0.1112	0.1112
Brugia malayi	TAR-binding protein	0.0073	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.1112	0.0911
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.1112	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.1112	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.1112	0.0911
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.1112	0.0911
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.1112	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.1112	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1112	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1112	0.0911
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.1112	0.1112
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.1112	0.1112
Onchocerca volvulus		0.0012	0.1112	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.1112	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0316	0.0098
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.7061	0.6995
Brugia malayi	ecdysteroid receptor	0.0012	0.1112	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.1112	0.0911
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.7061	0.6995
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.1112	0.1112
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.1112	0.0911
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.1112	0.1112
Brugia malayi	hypothetical protein	0.0006	0.0316	0.0098
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.1112	0.0911
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.1112	0.1112
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.1112	0.0911
Echinococcus multilocularis	mitogen activated protein kinase	0.0059	0.7931	0.7885
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.1112	0.1112
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.1112	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.1112	0.0911
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0059	0.7931	0.7885
Schistosoma mansoni	tar DNA-binding protein	0.0073	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.1112	0.1112
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1112	0.0911
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.1112	0.0911
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.1112	0.0911
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.7931	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.7931	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.1112	0.0911
Brugia malayi	nuclear hormone receptor	0.0012	0.1112	0.0911
Loa Loa (eye worm)	RNA binding protein	0.0073	1	1
Brugia malayi	MAP kinase sur-1	0.0059	0.7931	0.7885
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.1112	1
Brugia malayi	nuclear receptor NHR-88	0.0012	0.1112	0.0911
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.1112	0.1112
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.1112	0.0911
Schistosoma mansoni	nuclear receptor	0.0005	0.022	0.022
Echinococcus granulosus	tar DNA binding protein	0.0073	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.1112	0.0911
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.7061	0.6995
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0059	0.7931	0.5
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0006	0.0316	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1112	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.1112	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1112	0.0911
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.1112	0.0911
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0059	0.7931	0.7885
Brugia malayi	nuclear receptor RXR	0.0006	0.0316	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0316	0.0098
Schistosoma mansoni	nuclear receptor nhr-48	0.0005	0.022	0.022
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.7061	0.6995
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0316	0.0098
Echinococcus granulosus	mitogen activated protein kinase	0.0059	0.7931	0.7885
Schistosoma mansoni	tar DNA-binding protein	0.0073	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0073	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.7061	0.6995
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.7931	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.1112	0.0911
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.1112	0.0911
Schistosoma mansoni	zinc finger protein	0.0005	0.022	0.022
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0005	0.022	0.022
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0005	0.022	0.022
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.1112	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0012	0.1112	0.0911
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.1112	0.0911
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.1112	0.1112
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0006	0.0316	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0316	0.0098
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.7061	0.7061
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.1112	0.0911
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.1112	0.0911
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.1112	0.1112
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0059	0.7931	0.5
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0316	0.0098
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0006	0.0316	0.0316
Schistosoma mansoni	tar DNA-binding protein	0.0073	1	1
Giardia lamblia	Kinase, CMGC MAPK	0.0059	0.7931	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.7061	0.6995
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.1112	0.0911
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.1112	0.0911
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.022	0.022
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0006	0.0316	0.0098
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.1112	0.1112
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.1112	0.0911
Brugia malayi	Nuclear hormone receptor-like 1	0.0006	0.0316	0.0098
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.7061	0.7061
Schistosoma mansoni	nuclear receptor	0.0005	0.022	0.022
Echinococcus granulosus	mitogen activated protein kinase 3	0.0059	0.7931	0.7885
Trypanosoma brucei	protein kinase, putative	0.0059	0.7931	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 49 nM	Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1	ChEMBL.	8496939
IC50 (binding)	= 49 nM	Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1	ChEMBL.	8496939
IC50 (binding)	= 49 nM	Antagonist activity at AT1 receptor in Oryctolagus cuniculus (rabbit) aorta	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: CHEMBL348568
PubChem: 11757293

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 269334