TDR Targets

Basic information

Technical information

TDR Targets ID: 142667
Name: 4-[3-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-tr iazol-4-yl]phenoxy]propyl]piperidine
MW: 452.591 | Formula: C29H32N4O
H donors: 1 H acceptors: 2 LogP: 5.77 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nnc(n1c1ccccc1OCCCC1CCNCC1)c1ccc(cc1)c1ccccc1
InChi: 1S/C29H32N4O/c1-22-31-32-29(26-15-13-25(14-16-26)24-9-3-2-4-10-24)33(22)27-11-5-6-12-28(27)34-21-7-8-23-17-19-30-20-18-23/h2-6,9-16,23,30H,7-8,17-21H2,1H3
InChiKey: QTEHMOPQNLCPBL-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	arginine vasopressin receptor 2	Starlite/ChEMBL	References
Homo sapiens	arginine vasopressin receptor 1A	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0058	0.0985
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0058	0.0152
Leishmania major	cathepsin L-like protease	0.001	0.0055	1
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0046	0.0435	1
Echinococcus multilocularis	cysteine protease	0.001	0.0055	0.1256
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0046	0.0435	1
Leishmania major	cathepsin L-like protease	0.001	0.0055	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Onchocerca volvulus	Cathepsin F homolog	0.001	0.0055	0.9051
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Trypanosoma cruzi	protein tyrosine phosphatase, putative	0.001	0.0048	0.8833
Brugia malayi	hypothetical protein	0.0011	0.0058	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.001	0.0055	0.1256
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.001	0.0055	0.1256
Onchocerca volvulus		0.001	0.0055	0.9051
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0007	0.0017	0.04
Schistosoma mansoni	cathepsin F (C01 family)	0.001	0.0055	0.0142
Treponema pallidum	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.057	0.6085	0.5
Brugia malayi	Dual specificity protein phosphatase CDC14B	0.0009	0.0034	0.5809
Plasmodium vivax	aspartyl protease, putative	0.0011	0.0058	0.1346
Brugia malayi	Pepsin A precursor	0.0011	0.0058	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.001	0.0055	0.1256
Brugia malayi	Cathepsin L-like precursor	0.001	0.0055	0.9333
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.001	0.0055	0.1256
Chlamydia trachomatis	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.057	0.6085	0.3627
Trypanosoma cruzi	protein tyrosine phosphatase PRL	0.001	0.0048	0.8833
Plasmodium vivax	vivapain-2	0.001	0.0055	0.1256
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0046	0.0435	0.1127
Leishmania major	cathepsin L-like protease	0.001	0.0055	1
Trypanosoma cruzi	protein tyrosine phosphatase-like protein, putative	0.001	0.0048	0.8833
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0058	0.0152
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Toxoplasma gondii	aspartyl protease	0.0011	0.0058	0.0025
Plasmodium vivax	aspartyl protease, putative	0.0011	0.0058	0.1346
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.001	0.0055	0.1256
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.001	0.0055	0.1256
Brugia malayi	aspartic protease BmAsp-2, identical	0.0011	0.0058	1
Trypanosoma cruzi	protein tyrosine phosphatase-like protein, putative	0.001	0.0048	0.8833
Loa Loa (eye worm)	hypothetical protein	0.001	0.0055	0.0892
Onchocerca volvulus		0.001	0.0055	0.9051
Schistosoma mansoni	memapsin-2 (A01 family)	0.0011	0.0058	0.0152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Onchocerca volvulus		0.001	0.0055	0.9051
Toxoplasma gondii	aspartyl protease ASP1	0.0046	0.0435	0.0402
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.001	0.0055	0.1256
Schistosoma mansoni	cathepsin F (C01 family)	0.0007	0.0017	0.0045
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Plasmodium falciparum	plasmepsin X	0.0011	0.0058	0.1346
Onchocerca volvulus	Cathepsin L homolog	0.001	0.0055	0.9051
Echinococcus granulosus	cathepsin l cysteine peptidase	0.001	0.0055	0.1256
Loa Loa (eye worm)	aspartyl protease 6	0.0011	0.0058	0.0985
Brugia malayi	Cathepsin L-like precursor	0.001	0.0055	0.9333
Brugia malayi	Papain family cysteine protease containing protein	0.001	0.0055	0.9333
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.001	0.0055	0.1256
Plasmodium vivax	aspartyl proteinase, putative	0.0011	0.0058	0.1346
Toxoplasma gondii	aspartyl protease ASP3	0.0011	0.0058	0.0025
Echinococcus multilocularis	cathepsin L cysteine protease	0.001	0.0055	0.1256
Leishmania major	cysteine peptidase A (CPA)	0.001	0.0055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0007	0.0017	0.04
Mycobacterium ulcerans	3-phosphoshikimate 1-carboxyvinyltransferase	0.0934	1	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0011	0.0058	0.0025
Onchocerca volvulus		0.001	0.0055	0.9051
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0009	0.0034	0.0398
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.001	0.0055	0.0892
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0058	0.0152
Schistosoma mansoni	protein tyrosine phosphatase prl	0.001	0.0048	0.0125
Leishmania major	cathepsin L-like protease	0.001	0.0055	1
Trypanosoma cruzi	cysteine peptidase, putative	0.001	0.0055	1
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0011	0.0058	0.0985
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0934	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Plasmodium vivax	aspartyl protease, putative	0.0011	0.0058	0.1346
Schistosoma mansoni	cathepsin F (C01 family)	0.001	0.0055	0.0142
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0046	0.0435	1
Mycobacterium tuberculosis	3-dehydroquinate synthase AroB	0.0363	0.3857	0.5
Brugia malayi	aspartic protease BmAsp-1, identical	0.0011	0.0058	1
Echinococcus granulosus	cathepsin l1	0.001	0.0055	0.1256
Echinococcus granulosus	protein tyrosine phosphatase PRL	0.001	0.0048	0.1109
Leishmania major	cathepsin L-like protease	0.001	0.0055	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.001	0.0055	0.1256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Brugia malayi	Cathepsin L-like precursor	0.001	0.0055	0.9333
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0011	0.0058	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0046	0.0435	1
Plasmodium falciparum	plasmepsin VII	0.0011	0.0058	0.1346
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.001	0.0055	0.1256
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Echinococcus granulosus	cathepsin l1	0.0007	0.0017	0.04
Brugia malayi	Cathepsin L-like precursor	0.001	0.0055	0.9333
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.001	0.0048	0.8833
Trypanosoma cruzi	protein tyrosine phosphatase, putative	0.001	0.0048	0.8833
Plasmodium vivax	protein tyrosine phosphatase, putative	0.001	0.0048	0.1109
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.001	0.0055	0.1256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Trypanosoma cruzi	protein tyrosine phosphatase-like protein, putative	0.001	0.0048	0.8833
Entamoeba histolytica	cysteine proteinase, putative	0.001	0.0055	1
Loa Loa (eye worm)	fibroinase	0.001	0.0055	0.0892
Onchocerca volvulus		0.0011	0.0058	1
Toxoplasma gondii	cathepsin CPL	0.001	0.0055	0.0021
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Echinococcus multilocularis	protein tyrosine phosphatase PRL	0.001	0.0048	0.1109
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0058	0.0152
Mycobacterium ulcerans	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.057	0.6085	0.3627
Onchocerca volvulus	Cathepsin L homolog	0.001	0.0055	0.9051
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0058	0.0152
Onchocerca volvulus		0.001	0.0055	0.9051
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.057	0.6085	0.5
Leishmania major	cathepsin L-like protease	0.001	0.0055	1
Entamoeba histolytica	cysteine protease, putative	0.001	0.0055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Plasmodium vivax	plasmepsin IV, putative	0.0046	0.0435	1
Plasmodium falciparum	plasmepsin VIII, putative	0.0011	0.0058	0.1346
Mycobacterium leprae	probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS	0.0934	1	1
Trypanosoma cruzi	protein tyrosine phosphatase, putative	0.001	0.0048	0.8833
Loa Loa (eye worm)	cysteine protease	0.001	0.0055	0.0892
Plasmodium falciparum	plasmepsin VI	0.0046	0.0435	1
Plasmodium falciparum	plasmepsin II	0.0046	0.0435	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.001	0.0055	0.1256
Onchocerca volvulus		0.0011	0.0058	1
Plasmodium vivax	aspartyl proteinase, putative	0.0046	0.0435	1
Trypanosoma cruzi	cysteine peptidase, putative	0.001	0.0055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0058	0.0152
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.001	0.0055	0.1256
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0435	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.001	0.0055	0.1256
Onchocerca volvulus		0.001	0.0055	0.9051
Plasmodium falciparum	plasmepsin IX	0.0011	0.0058	0.1346
Plasmodium vivax	plasmepsin V, putative	0.0011	0.0058	0.1346
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0007	0.0017	0.297
Trypanosoma cruzi	cysteine peptidase, putative	0.001	0.0055	1
Plasmodium falciparum	plasmepsin III	0.0011	0.0058	0.1346
Schistosoma mansoni	protein tyrosine phosphatase prl	0.001	0.0048	0.0125
Trypanosoma cruzi	protein tyrosine phosphatase-like protein, putative	0.001	0.0048	0.8833
Trypanosoma cruzi	cruzipain precursor, putative	0.001	0.0055	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0058	0.0985
Plasmodium falciparum	cysteine proteinase falcipain 3	0.001	0.0055	0.1256
Schistosoma mansoni	cathepsin D (A01 family)	0.0135	0.1395	0.3615
Brugia malayi	hypothetical protein	0.0011	0.0058	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.001	0.0055	0.0892
Brugia malayi	cathepsin L-like precursor	0.0007	0.0017	0.297
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Entamoeba histolytica	cysteine proteinase, putative	0.001	0.0055	1
Brugia malayi	Cathepsin L-like precursor	0.001	0.0055	0.9333
Plasmodium falciparum	plasmepsin IV	0.0046	0.0435	1
Schistosoma mansoni	3-dehydroquinate synthase	0.0363	0.3857	1
Onchocerca volvulus		0.001	0.0055	0.9051
Entamoeba histolytica	cysteine proteinase, putative	0.0007	0.0017	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0007	0.0017	0.297
Schistosoma mansoni	cathepsin D (A01 family)	0.0135	0.1395	0.3615
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0058	0.0152
Echinococcus granulosus	cathepsin L cysteine proteinase	0.001	0.0055	0.1256
Plasmodium falciparum	plasmepsin V	0.0011	0.0058	0.1346
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Plasmodium falciparum	protein tyrosine phosphatase	0.001	0.0048	0.1109
Brugia malayi	Cathepsin L-like precursor	0.001	0.0055	0.9333
Brugia malayi	Cathepsin L-like precursor	0.0007	0.0017	0.297
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.001	0.0055	0.1256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1
Trypanosoma brucei	phosphatase of regenerating liver-type phosphatase, putative	0.001	0.0048	0.8833
Loa Loa (eye worm)	ctsf protein	0.001	0.0055	0.0892
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.001	0.0055	0.1256
Echinococcus multilocularis	cysteine protease	0.001	0.0055	0.1256
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Mycobacterium tuberculosis	3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS)	0.0363	0.3857	0.5
Plasmodium vivax	vivapain-2	0.001	0.0055	0.1256
Leishmania major	cathepsin L-like protease	0.001	0.0055	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0007	0.0017	0.3182
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0011	0.0058	0.0152
Trypanosoma cruzi	cysteine peptidase, putative	0.001	0.0055	1
Plasmodium falciparum	plasmepsin I	0.0046	0.0435	1
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0046	0.0435	0.0402
Leishmania major	cathepsin L-like protease	0.001	0.0055	1
Trichomonas vaginalis	conserved hypothetical protein	0.0009	0.0034	0.0782
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.001	0.0055	0.1256
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.001	0.0055	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 7.84 nM	Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]-AVP as radioligand	ChEMBL.	12036368
Ki (binding)	= 7.84 nM	Binding affinity at cloned human Vasopressin V1a receptor stably expressed in CHO cells, using [3H]-AVP as radioligand	ChEMBL.	12036368
Ki (binding)	= 7370 nM	Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]-AVP as radioligand	ChEMBL.	12036368
Ki (binding)	= 7370 nM	Binding affinity at cloned human Vasopressin V2 receptor stably expressed in CHO cells, using [3H]-AVP as radioligand	ChEMBL.	12036368
Ratio (binding)	= 940	Selectivity ratio of affinity at human Vasopressin V2 receptor to that of human Vasopressin V1a receptor.	ChEMBL.	12036368

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: CHEMBL315232
PubChem: 11144861

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 142667