TDR Targets

Basic information

Technical information

TDR Targets ID: 25998
Name: 5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)ph enyl]phenyl]methyl]pyrazole-3-carboxylic acid
MW: 430.502 | Formula: C24H26N6O2
H donors: 2 H acceptors: 6 LogP: 4.89 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1nn(c(c1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)CC
InChi: 1S/C24H26N6O2/c1-3-5-10-21-20(22(24(31)32)30(4-2)27-21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23-25-28-29-26-23/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,31,32)(H,25,26,28,29)
InChiKey: UXNPBCUEDIVJJE-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

5-butyl-2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3-pyrazolecarboxylic acid
5-butyl-2-ethyl-4-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxylic acid
5-butyl-2-ethyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]pyrazole-3-carboxylic 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 multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	314 aa	25.5 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	333 aa	21.3 %
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	306 aa	25.8 %
Echinococcus granulosus	growth hormone secretagogue receptor type 1	Angiotensin II type 1a (AT-1a) receptor	359 aa	342 aa	22.2 %
Schistosoma mansoni	adenoreceptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	23.7 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	404 aa	19.6 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	22.8 %
Brugia malayi	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	20.3 %
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	308 aa	27.3 %
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 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	24.6 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	24.3 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	23.1 %
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	313 aa	25.6 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	355 aa	23.9 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	307 aa	22.5 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	335 aa	23.0 %
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	399 aa	25.3 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	303 aa	25.4 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	296 aa	23.0 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	325 aa	20.9 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	346 aa	18.2 %
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
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
Leishmania major	cytosolic malate dehydrogenase	0.0134	0.3565	0.3421
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0134	0.3565	1
Echinococcus granulosus	lactate dehydrogenase a	0.0346	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0219	0.0615
Leishmania major	malate dehydrogenase	0.0134	0.3565	0.3421
Echinococcus multilocularis	L lactate dehydrogenase B chain	0.0346	1	1
Wolbachia endosymbiont of Brugia malayi	malate dehydrogenase	0.0346	1	0.5
Chlamydia trachomatis	malate dehydrogenase	0.0134	0.3565	1
Echinococcus granulosus	cytosolic malate dehydrogenase	0.0134	0.3565	0.253
Echinococcus multilocularis	malate dehydrogenase	0.0134	0.3565	0.253
Brugia malayi	Malate dehydrogenase, cytoplasmic	0.0134	0.3565	0.3421
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0134	0.3565	1
Echinococcus granulosus	malate dehydrogenase	0.0134	0.3565	0.253
Mycobacterium leprae	PROBABLE MALATE DEHYDROGENASE MDH	0.0134	0.3565	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0266	0.0237
Toxoplasma gondii	lactate dehydrogenase LDH2	0.0346	1	1
Plasmodium falciparum	L-lactate dehydrogenase	0.0346	1	1
Brugia malayi	Probable malate dehydrogenase, mitochondrial precursor	0.0134	0.3565	0.3421
Entamoeba histolytica	malate dehydrogenase,cytoplasmic, putative	0.0134	0.3565	0.3421
Trypanosoma brucei	cytosolic malate dehydrogenase	0.0134	0.3565	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0219	0.0615
Mycobacterium tuberculosis	Probable malate dehydrogenase Mdh	0.0134	0.3565	1
Leishmania major	mitochondrial malate dehydrogenase	0.0134	0.3565	0.3421
Echinococcus multilocularis	lactate dehydrogenase a	0.0346	1	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0219	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0266	0.0237
Giardia lamblia	Malate dehydrogenase	0.0134	0.3565	0.5
Trypanosoma brucei	glycosomal malate dehydrogenase	0.0134	0.3565	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0219	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0219	0.0189
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0134	0.3565	1
Echinococcus granulosus	lactate dehydrogenase protein	0.0346	1	1
Trypanosoma brucei	mitochondrial malate dehydrogenase	0.0134	0.3565	1
Echinococcus multilocularis	cytosolic malate dehydrogenase	0.0134	0.3565	0.253
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0134	0.3565	1
Trypanosoma cruzi	glycosomal malate dehydrogenase, putative	0.0134	0.3565	1
Leishmania major	glycosomal malate dehydrogenase	0.0134	0.3565	0.3421
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0219	0.0534
Trypanosoma brucei	malate dehydrogenase-related	0.0134	0.3565	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0219	0.0534
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Echinococcus multilocularis	cytosolic malate dehydrogenase	0.0134	0.3565	0.253
Brugia malayi	hypothetical protein	0.0026	0.0266	0.0048
Echinococcus multilocularis	malate dehydrogenase	0.0134	0.3565	0.253
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0266	0.0237
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.1385	0.3885
Echinococcus granulosus	cytosolic malate dehydrogenase	0.0134	0.3565	0.253
Leishmania major	malate dehydrogenase, putative	0.0346	1	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0266	0.0048
Schistosoma mansoni	L-lactate dehydrogenase	0.0346	1	1
Trypanosoma cruzi	mitochondrial malate dehydrogenase, putative	0.0134	0.3565	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1385	0.3832
Echinococcus granulosus	lactate dehydrogenase a	0.0346	1	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Entamoeba histolytica	malate dehydrogenase, putative	0.0134	0.3565	0.3421
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0266	0.0237
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1385	0.3832
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0219	0.0534
Plasmodium vivax	malate dehydrogenase, putative	0.0346	1	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.1385	0.1192
Echinococcus multilocularis	L lactate dehydrogenase	0.0211	0.5908	0.525
Mycobacterium ulcerans	malate dehydrogenase	0.0134	0.3565	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Echinococcus granulosus	L lactate dehydrogenase	0.0211	0.5908	0.525
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.1385	0.3832
Toxoplasma gondii	malate dehydrogenase MDH	0.0346	1	1
Plasmodium vivax	lactate dehydrogenase	0.0346	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0219	0.0534
Plasmodium falciparum	lactate dehydrogenase, putative	0.0134	0.3565	0.3545
Loa Loa (eye worm)	malate dehydrogenase	0.0134	0.3565	0.3545
Toxoplasma gondii	lactate dehydrogenase LDH1	0.0346	1	1
Schistosoma mansoni	malate dehydrogenase	0.0134	0.3565	0.253
Plasmodium vivax	lactate/malate dehydrogenase, putative	0.0134	0.3565	0.3545
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Echinococcus granulosus	malate dehydrogenase	0.0134	0.3565	0.253
Echinococcus granulosus	L lactate dehydrogenase B chain	0.0346	1	1
Schistosoma mansoni	malate dehydrogenase	0.0134	0.3565	0.253
Schistosoma mansoni	L-lactate dehydrogenase	0.0134	0.3565	0.253
Schistosoma mansoni	malate dehydrogenase	0.0346	1	1
Schistosoma mansoni	malate dehydrogenase	0.0134	0.3565	0.253
Entamoeba histolytica	malate dehydrogenase, putative	0.0346	1	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0219	0.0534
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Leishmania major	malate dehydrogenase, putative	0.0134	0.3565	0.3421
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0134	0.3565	1
Echinococcus multilocularis	lactate dehydrogenase protein	0.0346	1	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.1385	0.1149
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0219	0.0534
Trypanosoma cruzi	malate dehydrogenase, putative	0.0134	0.3565	1
Trichomonas vaginalis	malate dehydrogenase, putative	0.0134	0.3565	1
Onchocerca volvulus		0.0025	0.0219	0.5
Echinococcus multilocularis	lactate dehydrogenase a	0.0346	1	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.003	0.0085
Loa Loa (eye worm)	hypothetical protein	0.0346	1	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0219	0.0534
Trichomonas vaginalis	malate and lactate dehydrogenase, putative	0.0134	0.3565	1
Trypanosoma cruzi	cytosolic malate dehydrogenase, putative	0.0134	0.3565	1
Loa Loa (eye worm)	malate dehydrogenase	0.0134	0.3565	0.3545
Trypanosoma cruzi	malate dehydrogenase, putative	0.0134	0.3565	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0219	0.0534
Echinococcus multilocularis	lactate dehydrogenase a	0.0346	1	1
Plasmodium falciparum	malate dehydrogenase	0.0346	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.7 nM	Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1	ChEMBL.	8246227
IC50 (functional)	= 2.7 nM	Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar Ile-AII at the rabbit aorta Angiotensin II receptor, type 1	ChEMBL.	8246227
pKB (binding)	= 9.8	In vitro inhibition of ATII induced contractions of the isolated rabbit aorta.	ChEMBL.	No reference
pKB (binding)	= 9.8	In vitro inhibition of ATII induced contractions of the isolated 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: CHEMBL431887
PubChem: 14971713

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 25998