TDR Targets

Basic information

Technical information

TDR Targets ID: 176537
Name: 2-[(1-benzylpiperidin-4-yl)amino]-1-[4-[3,5-b is(trifluoromethyl)benzoyl]-2-(3,4-dichloroph enyl)piperazin-1-yl]ethanone
MW: 701.529 | Formula: C33H32Cl2F6N4O2
H donors: 1 H acceptors: 2 LogP: 6.89 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1CCN(CC1c1ccc(c(c1)Cl)Cl)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CNC1CCN(CC1)Cc1ccccc1
InChi: 1S/C33H32Cl2F6N4O2/c34-27-7-6-22(16-28(27)35)29-20-44(31(47)23-14-24(32(36,37)38)17-25(15-23)33(39,40)41)12-13-45(29)30(46)18-42-26-8-10-43(11-9-26)19-21-4-2-1-3-5-21/h1-7,14-17,26,29,42H,8-13,18-20H2
InChiKey: WSYQSMJFBSIBRN-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

2-[(1-benzyl-4-piperidyl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone
2-[(1-benzyl-4-piperidinyl)amino]-1-[4-[[3,5-bis(trifluoromethyl)phenyl]-oxomethyl]-2-(3,4-dichlorophenyl)-1-piperazinyl]ethanone
1-[4-[3,5-bis(trifluoromethyl)phenyl]carbonyl-2-(3,4-dichlorophenyl)piperazin-1-yl]-2-[[1-(phenylmethyl)piperidin-4-yl]amino]ethanone
2-[(1-benzyl-4-piperidyl)amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazino]ethanone
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]-2-[[1-(phenylmethyl)piperidin-4-yl]amino]ethanone
1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]-2-[[1-(phenylmethyl)-4-piperidyl]amino]ethanone
1-[4-[[3,5-bis(trifluoromethyl)phenyl]-oxomethyl]-2-(3,4-dichlorophenyl)-1-piperazinyl]-2-[[1-(phenylmethyl)-4-piperidinyl]amino]ethanone
2-[[1-(benzyl)-4-piperidyl]amino]-1-[4-[3,5-bis(trifluoromethyl)benzoyl]-2-(3,4-dichlorophenyl)piperazin-1-yl]ethanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Neurokinin 1 receptor	Starlite/ChEMBL	References
Homo sapiens	tachykinin receptor 2	Starlite/ChEMBL	References
Homo sapiens	tachykinin receptor 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04224 tachykinin receptor 3, putative	Get druggable targets OG5_137770	All targets in OG5_137770

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K04255 opsin 4 (melanopsin), putative	Neurokinin 1 receptor	407 aa	339 aa	20.6 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Neurokinin 1 receptor	407 aa	341 aa	22.9 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Neurokinin 1 receptor	407 aa	341 aa	26.1 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Neurokinin 1 receptor	407 aa	373 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cathepsin L-like precursor	0.0119	0.0074	0.0438
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.008	0.0024	0.0038
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.008	0.0024	0.0139
Entamoeba histolytica	cysteine proteinase, putative	0.0119	0.0074	1
Onchocerca volvulus		0.0119	0.0074	1
Leishmania major	cathepsin L-like protease	0.0119	0.0074	0.5
Leishmania major	cathepsin L-like protease	0.0119	0.0074	0.5
Echinococcus granulosus	geminin	0.0186	0.0161	0.095
Echinococcus granulosus	cathepsin l1	0.0119	0.0074	0.0438
Entamoeba histolytica	cysteine protease, putative	0.0119	0.0074	1
Onchocerca volvulus		0.0119	0.0074	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0119	0.0074	0.0438
Schistosoma mansoni	enhancer of zeste ezh	0.1378	0.1695	0.1695
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.0074	0.012
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.0074	0.012
Leishmania major	cathepsin L-like protease	0.0119	0.0074	0.5
Toxoplasma gondii	cathepsin CPC1	0.7826	1	1
Leishmania major	cathepsin L-like protease	0.0119	0.0074	0.5
Leishmania major	cathepsin L-like protease	0.0119	0.0074	0.5
Plasmodium vivax	vivapain-2	0.0119	0.0074	0.0074
Echinococcus multilocularis	cysteine protease	0.0119	0.0074	0.0438
Schistosoma mansoni	cathepsin F (C01 family)	0.0119	0.0074	0.0074
Echinococcus multilocularis	histone lysine N methyltransferase E(z)	0.1378	0.1695	1
Leishmania major	cathepsin L-like protease	0.0119	0.0074	0.5
Brugia malayi	Cathepsin L-like precursor	0.0119	0.0074	0.0438
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0119	0.0074	0.0438
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.0074	0.012
Loa Loa (eye worm)	SET domain-containing protein	0.1378	0.1695	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0074	0.0303
Loa Loa (eye worm)	ctsf protein	0.0119	0.0074	0.0303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Loa Loa (eye worm)	cysteine protease	0.0119	0.0074	0.0303
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0119	0.0074	0.0303
Echinococcus granulosus	lysosomal alpha glucosidase	0.0179	0.0152	0.0895
Onchocerca volvulus		0.0104	0.0055	0.6098
Leishmania major	cathepsin L-like protease	0.0119	0.0074	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.7826	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.0074	0.012
Brugia malayi	Papain family cysteine protease containing protein	0.0119	0.0074	0.0438
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Echinococcus multilocularis	muscleblind protein 1	0.0164	0.0133	0.0782
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0119	0.0074	0.0438
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0119	0.0074	0.0438
Brugia malayi	Cathepsin L-like precursor	0.0119	0.0074	0.0438
Trypanosoma cruzi	cysteine peptidase, putative	0.0119	0.0074	1
Brugia malayi	Cathepsin L-like precursor	0.0119	0.0074	0.0438
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Onchocerca volvulus	Cathepsin F homolog	0.0119	0.0074	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0119	0.0074	0.0438
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Onchocerca volvulus		0.0119	0.0074	1
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.2983	0.3763	0.3763
Echinococcus multilocularis	muscleblind protein	0.0164	0.0133	0.0782
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0119	0.0074	0.012
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.7826	1	1
Schistosoma mansoni	alpha-glucosidase	0.0154	0.012	0.012
Echinococcus granulosus	histone lysine N methyltransferase Ez	0.1378	0.1695	1
Onchocerca volvulus	Cathepsin L homolog	0.0119	0.0074	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Echinococcus granulosus	muscleblind protein	0.0164	0.0133	0.0782
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.7826	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0119	0.0074	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0119	0.0074	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0119	0.0074	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.4865	0.6186	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.0074	0.012
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0133	0.0652
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.008	0.0024	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Schistosoma mansoni	hypothetical protein	0.0186	0.0161	0.0161
Brugia malayi	Cathepsin L-like precursor	0.008	0.0024	0.0139
Onchocerca volvulus		0.0119	0.0074	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0179	0.0152	0.0895
Brugia malayi	Cathepsin L-like precursor	0.0119	0.0074	0.0438
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Schistosoma mansoni	cathepsin F (C01 family)	0.0119	0.0074	0.0074
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0179	0.0152	0.0895
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.0074	0.012
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0179	0.0152	0.0895
Entamoeba histolytica	cysteine proteinase, putative	0.008	0.0024	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0119	0.0074	0.0438
Schistosoma mansoni	alpha-glucosidase	0.0154	0.012	0.012
Entamoeba histolytica	cysteine proteinase, putative	0.0119	0.0074	1
Schistosoma mansoni	cathepsin F (C01 family)	0.008	0.0024	0.0024
Onchocerca volvulus	Cathepsin L homolog	0.0119	0.0074	1
Brugia malayi	cathepsin L-like precursor	0.008	0.0024	0.0139
Brugia malayi	Cathepsin L-like precursor	0.008	0.0024	0.0139
Toxoplasma gondii	cathepsin CPC2	0.2983	0.3763	0.3716
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0119	0.0074	0.0074
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.008	0.0024	0.0038
Loa Loa (eye worm)	fibroinase	0.0119	0.0074	0.0303
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.7826	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.0074	0.012
Toxoplasma gondii	preprocathepsin c precursor, putative	0.7826	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.7826	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Plasmodium vivax	vivapain-2	0.0119	0.0074	0.0074
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Trypanosoma cruzi	cruzipain precursor, putative	0.0119	0.0074	1
Echinococcus granulosus	cathepsin l1	0.008	0.0024	0.0139
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.0074	0.012
Echinococcus multilocularis	geminin	0.0186	0.0161	0.095
Brugia malayi	Cathepsin L-like precursor	0.0119	0.0074	0.0438
Trypanosoma cruzi	cysteine peptidase, putative	0.0119	0.0074	1
Onchocerca volvulus		0.0119	0.0074	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.2983	0.3763	0.3763
Schistosoma mansoni	memapsin-2 (A01 family)	0.0865	0.1036	0.1036
Onchocerca volvulus		0.0119	0.0074	1
Leishmania major	cathepsin L-like protease	0.0119	0.0074	0.5
Brugia malayi	Muscleblind-like protein	0.0164	0.0133	0.0782
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0119	0.0074	0.012
Onchocerca volvulus		0.0119	0.0074	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0179	0.0152	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0164	0.0133	0.0652
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0119	0.0074	0.0303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.0074	0.012
Echinococcus multilocularis	cysteine protease	0.0119	0.0074	0.0438
Schistosoma mansoni	hypothetical protein	0.0186	0.0161	0.0161
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0119	0.0074	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.0074	0.012
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0119	0.0074	0.0074
Brugia malayi	SET domain containing protein	0.1378	0.1695	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0119	0.0074	0.0074

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	= 7.1	Inhibition of the SP-induced NK1-mediated enhancement of the EFS-induced sympathetic neurogenic contractions of gpvd,used as a measure of antagonist activity.	ChEMBL.	12372524
Ki (binding)	= 5.3 nM	Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.	ChEMBL.	12372524
Ki (binding)	= 5.3 nM	Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 1 in CHO cells by using [3H]-Sar SP as the radioligand.	ChEMBL.	12372524
Ki (binding)	= 17 nM	Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.	ChEMBL.	12372524
Ki (binding)	= 17 nM	Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]-NKA as the radioligand.	ChEMBL.	12372524
pA2 (functional)	= 7.1	Inhibition of the SP-induced NK1-mediated enhancement of the EFS-induced sympathetic neurogenic contractions of gpvd,used as a measure of antagonist activity.	ChEMBL.	12372524

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: CHEMBL321270
PubChem: 15887537

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 176537