TDR Targets

Basic information

Technical information

TDR Targets ID: 213110
Name: 2-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)ph enyl]phenyl]methyl]amino]pyrimidine-5-carboxy lic acid
MW: 443.501 | Formula: C24H25N7O2
H donors: 2 H acceptors: 7 LogP: 4.25 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1ncc(c(n1)N(Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C)C(=O)O
InChi: 1S/C24H25N7O2/c1-3-4-9-21-25-14-20(24(32)33)23(26-21)31(2)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-29-30-28-22/h5-8,10-14H,3-4,9,15H2,1-2H3,(H,32,33)(H,27,28,29,30)
InChiKey: ONSYFNULOXNZMG-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-butyl-4-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-5-pyrimidinecarboxylic acid
2-butyl-4-[methyl-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylic acid
2-butyl-4-[methyl-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]amino]pyrimidine-5-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
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	399 aa	25.3 %
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	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 %
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 1a (AT-1a) receptor	359 aa	296 aa	23.0 %
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	313 aa	25.6 %
Echinococcus multilocularis	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	24.6 %
Echinococcus granulosus	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	348 aa	26.4 %
Schistosoma mansoni	adenoreceptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	23.7 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	308 aa	27.3 %
Echinococcus granulosus	tm gpcr rhodopsin	Angiotensin II type 1a (AT-1a) receptor	359 aa	306 aa	21.9 %
Loa Loa (eye worm)	neuropeptide F receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	356 aa	22.2 %
Echinococcus multilocularis	allatostatin A receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	348 aa	26.4 %
Schistosoma mansoni	peptide (FMRFamide/somatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	346 aa	18.2 %
Schistosoma japonicum	Rhodopsin, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	355 aa	23.9 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	404 aa	19.1 %
Brugia malayi	ORL1-like opioid receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	333 aa	21.3 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	404 aa	19.6 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	314 aa	25.5 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	329 aa	22.8 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	328 aa	20.7 %
Echinococcus granulosus	neuropeptide receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	317 aa	24.3 %
Onchocerca volvulus		Angiotensin II type 1a (AT-1a) receptor	359 aa	303 aa	25.4 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	325 aa	20.9 %
Brugia malayi	GnHR receptor homolog	Angiotensin II type 1a (AT-1a) receptor	359 aa	364 aa	20.3 %
Loa Loa (eye worm)	hypothetical protein	Angiotensin II type 1a (AT-1a) receptor	359 aa	335 aa	23.0 %
Schistosoma mansoni	opsin-like receptor	Angiotensin II type 1a (AT-1a) receptor	359 aa	299 aa	25.1 %
Echinococcus multilocularis	G-protein coupled receptor, putative	Angiotensin II type 1a (AT-1a) receptor	359 aa	307 aa	22.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	carbonic anhydrase	0.1411	0.439	0.5021
Schistosoma mansoni	carbonic anhydrase-related	0.1411	0.439	0.5021
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0943	0.2879	1
Echinococcus multilocularis	carbonic anhydrase	0.1411	0.439	0.5021
Leishmania major	carbonic anhydrase family protein, putative	0.1404	0.4366	0.4994
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0841	0.0841
Echinococcus multilocularis	glycoprotein Antigen 5	0.0312	0.0841	0.0951
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Entamoeba histolytica	ankyrin, putative	0.0068	0.0053	0.0000000090764
Entamoeba histolytica	carbonic anhydrase, putative	0.1404	0.4366	1
Onchocerca volvulus		0.0198	0.0472	0.5367
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.2756	0.8731	0.5
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0841	0.0841
Schistosoma mansoni	microtubule-associated protein tau	0.0669	0.1993	0.2272
Toxoplasma gondii	hypothetical protein	0.1411	0.439	0.5
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0081	0.0093	0.0093
Echinococcus multilocularis	microtubule associated protein 2	0.0669	0.1993	0.2272
Echinococcus granulosus	carbonic anhydrase	0.1411	0.439	0.5021
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.2756	0.8731	1
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0312	0.0841	0.0951
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0229	0.0571	0.195
Onchocerca volvulus		0.0312	0.0841	1
Brugia malayi	hypothetical protein	0.0119	0.0216	0.0234
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0841	0.0841
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1404	0.4366	1
Echinococcus granulosus	enteropeptidase	0.0312	0.0841	0.0951
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0312	0.0841	0.0951
Onchocerca volvulus		0.0312	0.0841	1
Trichomonas vaginalis	conserved hypothetical protein	0.1469	0.4576	1
Echinococcus granulosus	Mastin	0.0312	0.0841	0.0951
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0068	0.0053	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.2756	0.8731	0.5
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0216	0.2156
Mycobacterium ulcerans	transferase	0.0066	0.0044	0.0071
Mycobacterium ulcerans	hypothetical protein	0.0312	0.0841	0.1817
Echinococcus multilocularis	carbonic anhydrase	0.1411	0.439	0.5021
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Echinococcus granulosus	transmembrane protease serine 3	0.0312	0.0841	0.0951
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.2756	0.8731	0.8731
Onchocerca volvulus		0.0081	0.0093	0.0609
Onchocerca volvulus		0.023	0.0574	0.6649
Schistosoma mansoni	hypothetical protein	0.0312	0.0841	0.0951
Echinococcus granulosus	dynactin 5 p25	0.0068	0.0053	0.0047
Echinococcus granulosus	glycoprotein Antigen 5	0.0312	0.0841	0.0951
Schistosoma mansoni	hypothetical protein	0.0312	0.0841	0.0951
Trichomonas vaginalis	conserved hypothetical protein	0.1469	0.4576	1
Echinococcus multilocularis	carbonic anhydrase	0.1411	0.439	0.5021
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0068	0.0053	0.5
Echinococcus multilocularis	enteropeptidase	0.0312	0.0841	0.0951
Onchocerca volvulus	Huntingtin homolog	0.0119	0.0216	0.2156
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0312	0.0841	0.0951
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1411	0.439	0.5021
Brugia malayi	hypothetical protein	0.0312	0.0841	0.0951
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0841	0.0841
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Brugia malayi	Trypsin family protein	0.0312	0.0841	0.0951
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0878	0.2668	0.9267
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1411	0.439	0.5021
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0216	0.0216
Onchocerca volvulus	Putative sulfate transporter	0.0198	0.0472	0.5367
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0081	0.0093	0.0093
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0755	0.2269	0.7873
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0312	0.0841	0.0951
Mycobacterium leprae	Probable transmembrane transport protein	0.0229	0.0571	0.1219
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.2756	0.8731	1
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1411	0.439	0.439
Schistosoma mansoni	hypothetical protein	0.1411	0.439	0.5021
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0312	0.0841	0.0951
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1411	0.439	0.5021
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0312	0.0841	0.0951
Brugia malayi	Trypsin-like protease protein 5	0.0312	0.0841	0.0951
Echinococcus multilocularis	Mastin	0.0312	0.0841	0.0951
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Onchocerca volvulus		0.0312	0.0841	1
Mycobacterium ulcerans	carbonic anhydrase	0.1404	0.4366	0.954
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0312	0.0841	0.0951
Echinococcus granulosus	microtubule associated protein 2	0.0669	0.1993	0.2272
Echinococcus multilocularis	carbonic anhydrase II	0.2756	0.8731	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0312	0.0841	0.0951
Loa Loa (eye worm)	hypothetical protein	0.1411	0.439	0.439
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1411	0.439	0.5021
Echinococcus granulosus	carbonic anhydrase	0.1411	0.439	0.5021
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.0484	0.0484
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0216	0.0216
Brugia malayi	Trypsin family protein	0.0312	0.0841	0.0951
Brugia malayi	Trypsin family protein	0.0312	0.0841	0.0951
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.2756	0.8731	1
Mycobacterium ulcerans	carbonic anhydrase	0.1469	0.4576	1
Echinococcus granulosus	L aminoadipate semialdehyde	0.0081	0.0093	0.0093
Brugia malayi	Trypsin family protein	0.0312	0.0841	0.0951
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0093	0.0093
Onchocerca volvulus		0.0312	0.0841	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.2756	0.8731	1
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0841	0.0841
Leishmania major	carbonic anhydrase-like protein	0.2756	0.8731	1
Loa Loa (eye worm)	carbonic anhydrase 3	0.2756	0.8731	0.8731
Onchocerca volvulus		0.0312	0.0841	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0312	0.0841	0.0951
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0081	0.0093	0.0093
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0068	0.0053	0.0141
Loa Loa (eye worm)	trypsin family protein	0.0312	0.0841	0.0841
Brugia malayi	Pre-SET motif family protein	0.0202	0.0484	0.0541
Loa Loa (eye worm)	hypothetical protein	0.1411	0.439	0.439
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0312	0.0841	0.0951
Onchocerca volvulus		0.0312	0.0841	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0312	0.0841	0.0951
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1411	0.439	0.5021
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Echinococcus granulosus	carbonic anhydrase II	0.2756	0.8731	1
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0841	0.0841
Schistosoma mansoni	carbonic anhydrase-related	0.1411	0.439	0.5021
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0312	0.0841	0.0951
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Schistosoma mansoni	carbonic anhydrase-related	0.1411	0.439	0.5021
Trichomonas vaginalis	set domain proteins, putative	0.023	0.0574	0.1169
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Plasmodium falciparum	carbonic anhydrase	0.1411	0.439	0.5
Trypanosoma brucei	carbonic anhydrase-like protein	0.2756	0.8731	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0312	0.0841	0.0951
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0841	0.0841
Schistosoma mansoni	carbonic anhydrase	0.1404	0.4366	0.4994
Schistosoma mansoni	cercarial elastase (S01 family)	0.0312	0.0841	0.0951
Echinococcus multilocularis	transmembrane protease serine 3	0.0312	0.0841	0.0951
Echinococcus granulosus	carbonic anhydrase	0.1411	0.439	0.5021

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 7.13	Compound was evaluated for in vitro potency against Angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 7.13-7.17	ChEMBL.	1433184
pA2 (binding)	= 7.13	Compound was evaluated for in vitro potency against Angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 7.13-7.17	ChEMBL.	1433184
pA2 (binding)	= 7.15	Potency of the compound to antagonize the ability of angiotensin II to contract rabbit aorta	ChEMBL.	8410980

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

PubChem: 10321186

Bibliographic References

2 literature references were 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 213110