TDR Targets

Basic information

Technical information

TDR Targets ID: 157523
Name: N-[2-[4-[[1-(5-acetamido-2-chlorophenyl)-3-bu tyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]ph enyl]sulfonyl-2-chlorobenzamide
MW: 692.611 | Formula: C34H31Cl2N5O5S
H donors: 2 H acceptors: 5 LogP: 6.44 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCCCc1nn(c(=O)n1Cc1ccc(cc1)c1ccccc1S(=O)(=O)NC(=O)c1ccccc1Cl)c1cc(ccc1Cl)NC(=O)C
InChi: 1S/C34H31Cl2N5O5S/c1-3-4-13-32-38-41(30-20-25(37-22(2)42)18-19-29(30)36)34(44)40(32)21-23-14-16-24(17-15-23)26-9-6-8-12-31(26)47(45,46)39-33(43)27-10-5-7-11-28(27)35/h5-12,14-20H,3-4,13,21H2,1-2H3,(H,37,42)(H,39,43)
InChiKey: VDUGRCGZQUBARG-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-[[1-(5-acetamido-2-chloro-phenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloro-benzamide
N-[2-[4-[[1-(5-acetamido-2-chloro-phenyl)-3-butyl-5-keto-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloro-benzamide

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
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	313 aa	25.6 %
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	23.1 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	299 aa	25.1 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	22.1 %
Brugia malayi	putative neuropeptide receptor NPR1	Angiotensin II type 1a (AT-1a) receptor	359 aa	295 aa	27.1 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II type 2 (AT-2) receptor	363 aa	310 aa	23.5 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	306 aa	22.2 %
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	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	20.3 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	346 aa	18.2 %
Schistosoma mansoni	adenoreceptor	Angiotensin II type 2 (AT-2) receptor	363 aa	328 aa	22.0 %
Onchocerca volvulus		Angiotensin II type 2 (AT-2) receptor	363 aa	305 aa	21.6 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	21.4 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	342 aa	24.6 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	296 aa	23.0 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	308 aa	27.3 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	398 aa	18.1 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	308 aa	21.8 %
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
Onchocerca volvulus		Angiotensin II type 2 (AT-2) receptor	363 aa	306 aa	22.5 %
Onchocerca volvulus		Angiotensin II type 2 (AT-2) receptor	363 aa	311 aa	23.8 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	356 aa	23.3 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	325 aa	20.9 %
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	341 aa	23.2 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	398 aa	18.3 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	328 aa	20.7 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II type 2 (AT-2) receptor	363 aa	340 aa	24.1 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	335 aa	23.0 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Angiotensin II type 1a (AT-1a) receptor	359 aa	342 aa	22.2 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	333 aa	21.3 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II type 2 (AT-2) receptor	363 aa	341 aa	22.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0035	0.2584	1
Trichomonas vaginalis	ABC transporter, putative	0.0035	0.2584	1
Echinococcus granulosus	multidrug resistance protein 1	0.0035	0.2584	0.147
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0035	0.2584	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0035	0.2584	0.2584
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0035	0.2584	1
Trypanosoma cruzi	ATP-binding cassette protein, putative	0.0095	1	1
Mycobacterium leprae	Probable lipopolysaccharide transport integral membrane ABC transporter RfbD	0.0014	0	0.5
Schistosoma mansoni	ABC transporter	0.0081	0.8216	0.8216
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0035	0.2584	0.147
Schistosoma mansoni	multidrug resistance protein	0.0035	0.2584	0.2584
Schistosoma mansoni	hypothetical protein	0.0079	0.8033	0.8033
Schistosoma mansoni	ATP-binding cassette sub-family g2 (white protein) (abcg2)	0.0095	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0035	0.2584	1
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0035	0.2584	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0035	0.2584	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0095	1	1
Toxoplasma gondii	ATP-binding cassette G family transporter ABCG84	0.0095	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0016	0.0183	0.0183
Leishmania major	ATP-binding cassette protein subfamily G, member 6, putative	0.0095	1	1
Onchocerca volvulus		0.0035	0.2584	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0035	0.2584	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2584	0.3145
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0035	0.2584	1
Entamoeba histolytica	P-glycoprotein-1	0.0035	0.2584	0.2584
Mycobacterium tuberculosis	Probable conserved transmembrane ATP-binding protein ABC transporter	0.0079	0.8033	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0095	1	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0035	0.2584	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0035	0.2584	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0035	0.2584	0.147
Trypanosoma cruzi	ABC transporter, putative	0.0095	1	1
Echinococcus granulosus	ATP binding cassette sub family G	0.0095	1	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0035	0.2584	1
Loa Loa (eye worm)	ABC transporter	0.0081	0.8216	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.2584	0.3145
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0035	0.2584	0.147
Brugia malayi	ABC transporter family protein	0.0035	0.2584	0.3145
Trichomonas vaginalis	abcb9, putative	0.0035	0.2584	1
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0095	1	1
Brugia malayi	multidrug resistance protein 3	0.0035	0.2584	0.3145
Trypanosoma cruzi	ATP-binding cassette protein subfamily G	0.0016	0.0183	0.0183
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0035	0.2584	0.2446
Plasmodium falciparum	ABC transporter G family member 2	0.0095	1	1
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0035	0.2584	0.2446
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0035	0.2584	0.147
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0035	0.2584	0.147
Loa Loa (eye worm)	multidrug resistance protein 3	0.0035	0.2584	0.3145
Trichomonas vaginalis	ABC transporter, putative	0.0035	0.2584	1
Echinococcus multilocularis	ATP binding cassette sub family G	0.0095	1	1
Echinococcus granulosus	ATP binding cassette sub family G	0.0095	1	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0035	0.2584	0.147
Entamoeba histolytica	P-glycoprotein 5, putative	0.0035	0.2584	0.2584
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0035	0.2584	0.147
Giardia lamblia	ABC transporter	0.0093	0.9817	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0035	0.2584	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0035	0.2584	1
Trypanosoma cruzi	ATP-binding cassette protein subfamily G	0.0016	0.0183	0.0183
Echinococcus multilocularis	ATP binding cassette sub family B	0.0034	0.2401	0.1259
Schistosoma mansoni	multidrug resistance protein	0.0035	0.2584	0.2584
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0035	0.2584	1
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0035	0.2584	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0035	0.2584	0.147
Trichomonas vaginalis	abcb9, putative	0.0035	0.2584	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0035	0.2584	1
Echinococcus multilocularis	ATP binding cassette sub family G	0.0095	1	1
Trypanosoma cruzi	ABC transporter, putative	0.0016	0.0183	0.0183
Echinococcus granulosus	multidrug resistance protein 1	0.0035	0.2584	0.147
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0035	0.2584	0.147
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0035	0.2584	1
Echinococcus multilocularis	multidrug resistance protein 1	0.0035	0.2584	0.147
Trypanosoma cruzi	hypothetical protein, conserved	0.0016	0.0183	0.0183
Echinococcus multilocularis	ATP binding cassette sub family G	0.0095	1	1
Trypanosoma brucei	ABC transporter, putative	0.0095	1	1
Entamoeba histolytica	P-glycoprotein-2	0.0035	0.2584	0.2584
Trichomonas vaginalis	abcb9, putative	0.0035	0.2584	1
Trichomonas vaginalis	taga, putative	0.0035	0.2584	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0035	0.2584	0.2584
Entamoeba histolytica	P-glycoprotein-5	0.0035	0.2584	0.2584
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0035	0.2584	0.3145
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0034	0.2401	0.1259
Leishmania major	ATP-binding cassette protein subfamily G, member 4, putative	0.0095	1	1
Leishmania major	p-glycoprotein	0.0035	0.2584	0.2446
Schistosoma mansoni	multidrug resistance protein	0.0035	0.2584	0.2584
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0035	0.2584	1
Plasmodium vivax	ABC transporter G family member 2, putative	0.0095	1	1
Brugia malayi	ABC transporter family protein	0.0081	0.8216	1
Echinococcus granulosus	multidrug resistance protein 1	0.0035	0.2584	0.147
Trichomonas vaginalis	ABC transporter, putative	0.0035	0.2584	1
Schistosoma mansoni	smdr2	0.0035	0.2584	0.2584
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0035	0.2584	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0035	0.2584	0.2446
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0035	0.2584	0.147
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0035	0.2584	0.3217
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0035	0.2584	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0035	0.2584	1
Entamoeba histolytica	P-glycoprotein-2	0.0035	0.2584	0.2584
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0035	0.2584	1
Entamoeba histolytica	ABC transporter, putative	0.0095	1	1
Trypanosoma brucei	ATP-binding cassette protein, putative	0.0095	1	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0035	0.2584	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.2401	0.2922
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0035	0.2584	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.052 nM	Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation	ChEMBL.	7799397
IC50 (binding)	= 0.052 nM	In vitro ability of the compound to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta	ChEMBL.	No reference
IC50 (binding)	= 0.052 nM	Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation	ChEMBL.	7799397
IC50 (binding)	= 0.052 nM	In vitro ability of the compound to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT1 receptor from rabbit aorta	ChEMBL.	No reference
IC50 (binding)	= 0.052 nM	Antagonist activity at AT1 receptor in rabbit aorta membranes	ChEMBL.	No reference
IC50 (binding)	= 12 nM	In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation	ChEMBL.	7799397
IC50 (binding)	= 12 nM	In vitro ability of the compound to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain	ChEMBL.	No reference
IC50 (binding)	= 12 nM	In vitro binding affinity against angiotensin II (AT2) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rat mid brain AT2 receptor preparation	ChEMBL.	7799397
IC50 (binding)	= 12 nM	In vitro ability of the compound to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain	ChEMBL.	No reference
Ratio (binding)	= 230	Selectivity ratio of IC50 value against AT1/AT2 receptors	ChEMBL.	7799397
Ratio (binding)	= 230	Selectivity ratio of IC50 value against AT1/AT2 receptors	ChEMBL.	7799397
Ratio (binding)	= 230	AT2/AT1 receptor IC50 ratio of the compound	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: CHEMBL265797
PubChem: 10417251

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 157523