TDR Targets

Basic information

Technical information

TDR Targets ID: 158928
Name: N-[2-[4-[(3-butyl-5-oxo-1-propan-2-yl-1,2,4-t riazol-4-yl)methyl]phenyl]phenyl]sulfonylbenz amide
MW: 532.654 | Formula: C29H32N4O4S
H donors: 1 H acceptors: 4 LogP: 5.25 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCCCc1nn(c(=O)n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)NC(=O)c1ccccc1)C(C)C
InChi: 1S/C29H32N4O4S/c1-4-5-15-27-30-33(21(2)3)29(35)32(27)20-22-16-18-23(19-17-22)25-13-9-10-14-26(25)38(36,37)31-28(34)24-11-7-6-8-12-24/h6-14,16-19,21H,4-5,15,20H2,1-3H3,(H,31,34)
InChiKey: WVYPOJYKXIHIOB-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

N-[2-[4-[(3-butyl-1-isopropyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]sulfonylbenzamide
N-[2-[4-[(3-butyl-1-isopropyl-5-keto-1,2,4-triazol-4-yl)methyl]phenyl]phenyl]sulfonylbenzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Angiotensin II type 2 (AT-2) receptor	Starlite/ChEMBL	References
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 multilocularis	neuropeptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	21.4 %
Brugia malayi	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	20.3 %
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 multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
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	313 aa	25.6 %
Brugia malayi	putative neuropeptide receptor NPR1	Angiotensin II type 1a (AT-1a) receptor	359 aa	295 aa	27.1 %
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	299 aa	25.1 %
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	306 aa	22.5 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	21.8 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	398 aa	18.3 %
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 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	333 aa	21.3 %
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 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	306 aa	22.2 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	398 aa	18.1 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	22.1 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	308 aa	27.3 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Angiotensin II type 1a (AT-1a) receptor	359 aa	342 aa	22.2 %
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	341 aa	23.2 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	325 aa	20.9 %
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 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	364 aa	20.9 %
Onchocerca volvulus		Angiotensin II type 2 (AT-2) receptor	363 aa	311 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	MH2 domain-containing protein	0.005	0.0298	0.0298
Leishmania major	hypothetical protein, conserved	0.0099	0.0784	0.353
Brugia malayi	RNA recognition motif domain containing protein	0.0588	0.5613	0.5613
Loa Loa (eye worm)	Smad1	0.005	0.0298	0.0298
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0028	0.0078	0.013
Brugia malayi	Isocitrate dehydrogenase	0.023	0.2078	0.2078
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0028	0.0078	0.0078
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0028	0.0078	0.0078
Loa Loa (eye worm)	isocitrate dehydrogenase	0.023	0.2078	0.2078
Schistosoma mansoni	smad	0.0022	0.0023	0.0034
Echinococcus multilocularis	isocitrate dehydrogenase	0.023	0.2078	0.349
Brugia malayi	MH2 domain containing protein	0.005	0.0298	0.0298
Echinococcus multilocularis	Smad4	0.005	0.0298	0.05
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0045	0.0242	0.0406
Schistosoma mansoni	Smad4	0.0022	0.0023	0.0034
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0028	0.0078	0.013
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0327	0.3028	0.5085
Echinococcus granulosus	GPCR family 2	0.0327	0.3028	0.5085
Brugia malayi	hypothetical protein	0.0099	0.0784	0.0784
Brugia malayi	Tyrosine-protein kinase abl-1	0.0254	0.231	0.231
Loa Loa (eye worm)	MH1 domain-containing protein	0.0022	0.0023	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0706	0.6773	0.6773
Brugia malayi	hypothetical protein	0.0064	0.0435	0.0435
Toxoplasma gondii	isocitrate dehydrogenase	0.023	0.2078	1
Echinococcus granulosus	mothers against decapentaplegic 2	0.0022	0.0023	0.0039
Echinococcus multilocularis	GPCR, family 2	0.0327	0.3028	0.5085
Schistosoma mansoni	smad1 5 8 and	0.005	0.0298	0.0439
Schistosoma mansoni	smad1 5 8 and	0.005	0.0298	0.0439
Brugia malayi	mothers against decapentaplegic homolog 3	0.0022	0.0023	0.0023
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.023	0.2078	1
Brugia malayi	isocitrate dehydrogenase	0.023	0.2078	0.2078
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0078	0.0078
Schistosoma mansoni	tar DNA-binding protein	0.0588	0.5613	0.8288
Schistosoma mansoni	hypothetical protein	0.0327	0.3028	0.4471
Schistosoma mansoni	unc-13 (munc13)	0.0028	0.0078	0.0115
Echinococcus multilocularis	smad	0.005	0.0298	0.05
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.005	0.0298	0.0439
Schistosoma mansoni	hypothetical protein	0.0327	0.3028	0.4471
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0022	0.0023	0.0039
Echinococcus multilocularis	mothers against decapentaplegic 5	0.005	0.0298	0.05
Brugia malayi	Tyrosine-protein kinase abl-1	0.0378	0.3532	0.3532
Brugia malayi	latrophilin 2 splice variant baaae	0.0706	0.6773	0.6773
Echinococcus granulosus	smad	0.005	0.0298	0.05
Schistosoma mansoni	smad	0.005	0.0298	0.0439
Brugia malayi	MH1 domain containing protein	0.005	0.0298	0.0298
Schistosoma mansoni	isocitrate dehydrogenase	0.0028	0.0078	0.0115
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0028	0.0078	0.0078
Echinococcus granulosus	TGF beta signal transducer SmadC	0.005	0.0298	0.05
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0028	0.0078	0.0078
Brugia malayi	Latrophilin receptor protein 2	0.0327	0.3028	0.3028
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.005	0.0298	0.05
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0327	0.3028	0.3028
Loa Loa (eye worm)	hypothetical protein	0.1032	1	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0623	0.5954	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0327	0.3028	0.5085
Brugia malayi	MH1 domain containing protein	0.0028	0.0076	0.0076
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0028	0.0078	0.013
Loa Loa (eye worm)	MH2 domain-containing protein	0.0022	0.0023	0.0023
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.023	0.2078	0.349
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.023	0.2078	1
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0022	0.0023	0.0039
Brugia malayi	Steroid receptor seven-up type 2	0.0197	0.1747	0.1747
Brugia malayi	MH1 domain containing protein	0.005	0.0298	0.0298
Entamoeba histolytica	tartrate dehydrogenase, putative	0.0028	0.0078	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1032	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0738	0.7089	0.7089
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0076	0.0076
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.023	0.2078	0.3068
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0327	0.3028	0.5085
Schistosoma mansoni	tar DNA-binding protein	0.0588	0.5613	0.8288
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.023	0.2078	1
Schistosoma mansoni	hypothetical protein	0.0045	0.0242	0.0357
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.023	0.2078	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0327	0.3028	0.5085
Schistosoma mansoni	tyrosine kinase	0.0614	0.5866	0.8661
Brugia malayi	Probable isocitrate dehydrogenase	0.0028	0.0078	0.0078
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.023	0.2078	1
Brugia malayi	TAR-binding protein	0.0588	0.5613	0.5613
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.023	0.2078	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0327	0.3028	0.3028
Echinococcus granulosus	mothers against decapentaplegic 5	0.005	0.0298	0.05
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0028	0.0078	0.5
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0028	0.0078	0.5
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0028	0.0078	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0588	0.5613	0.5613
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1032	1	1
Echinococcus granulosus	tar DNA binding protein	0.0588	0.5613	0.9427
Brugia malayi	RNA binding protein	0.0588	0.5613	0.5613
Loa Loa (eye worm)	TK/ABL protein kinase	0.0623	0.5954	0.5954
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0028	0.0078	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.023	0.2078	0.349
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.023	0.2078	1
Echinococcus granulosus	mothers against decapentaplegic 6	0.0022	0.0023	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0023	0.0023
Schistosoma mansoni	hypothetical protein	0.0706	0.6773	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0784	0.0784
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1654	0.1654
Loa Loa (eye worm)	RNA binding protein	0.0588	0.5613	0.5613
Schistosoma mansoni	tar DNA-binding protein	0.0588	0.5613	0.8288
Brugia malayi	Smad1	0.005	0.0298	0.0298
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0022	0.0023	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0588	0.5613	0.8288
Schistosoma mansoni	smad1 5 8 and	0.005	0.0298	0.0439
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0028	0.0078	0.0115
Loa Loa (eye worm)	MH1 domain-containing protein	0.005	0.0298	0.0298
Schistosoma mansoni	Smad4	0.005	0.0298	0.0439
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0588	0.5613	0.5613
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.023	0.2078	0.349
Brugia malayi	MH1 domain containing protein	0.0028	0.0076	0.0076
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0623	0.5954	1
Brugia malayi	MH2 domain containing protein	0.005	0.0298	0.0298
Brugia malayi	Probable isocitrate dehydrogenase	0.0028	0.0078	0.0078
Schistosoma mansoni	hypothetical protein	0.0327	0.3028	0.4471
Brugia malayi	MH2 domain containing protein	0.0022	0.0023	0.0023
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0197	0.1747	0.2934
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0045	0.0242	0.0406
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0197	0.1747	0.2934
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0254	0.231	0.3879
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.023	0.2078	1
Echinococcus granulosus	Smad4	0.005	0.0298	0.05
Loa Loa (eye worm)	nuclear factor I	0.0028	0.0076	0.0076
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.023	0.2078	0.349
Schistosoma mansoni	Smad4	0.0022	0.0023	0.0034
Brugia malayi	MH2 domain containing protein	0.0738	0.7089	0.7089
Toxoplasma gondii	isocitrate dehydrogenase	0.023	0.2078	1
Loa Loa (eye worm)	hypothetical protein	0.0327	0.3028	0.3028
Loa Loa (eye worm)	nuclear hormone receptor	0.0186	0.1643	0.1643
Echinococcus multilocularis	tar DNA binding protein	0.0588	0.5613	0.9427
Schistosoma mansoni	hypothetical protein	0.0327	0.3028	0.4471
Loa Loa (eye worm)	MH2 domain-containing protein	0.0738	0.7089	0.7089
Loa Loa (eye worm)	hypothetical protein	0.0236	0.2135	0.2135
Schistosoma mansoni	tar DNA-binding protein	0.0588	0.5613	0.8288
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.023	0.2078	0.349
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0028	0.0078	0.013

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7 nM	In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII	ChEMBL.	8064808
IC50 (binding)	= 7 nM	In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII	ChEMBL.	8064808
IC50 (binding)	= 4600 nM	In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII	ChEMBL.	8064808
IC50 (binding)	= 4600 nM	In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII	ChEMBL.	8064808

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: CHEMBL318891
PubChem: 10075750

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 158928