TDR Targets

Basic information

Technical information

TDR Targets ID: 420086
Name: (2S,5S,9R,13R)-2,13-dibenzyl-5-(1H-indol-3-yl methyl)-9-(4-methylsulfonylpiperazin-1-yl)-3, 6,11,14-tetrazacyclotetradecane-1,4,7,10-tetr one
MW: 727.872 | Formula: C38H45N7O6S
H donors: 5 H acceptors: 6 LogP: 2.55 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: O=C1N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CNC(=O)[C@@H](C1)N1CCN(CC1)S(=O)(=O)C)Cc1ccccc1
InChi: 1S/C38H45N7O6S/c1-52(50,51)45-18-16-44(17-19-45)34-23-35(46)42-33(22-28-24-39-31-15-9-8-14-30(28)31)37(48)43-32(21-27-12-6-3-7-13-27)36(47)41-29(25-40-38(34)49)20-26-10-4-2-5-11-26/h2-15,24,29,32-34,39H,16-23,25H2,1H3,(H,40,49)(H,41,47)(H,42,46)(H,43,48)/t29-,32+,33+,34-/m1/s1
InChiKey: PPMHMYJMIKXCDK-ODRDEDCPSA-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

(2S,5S,9R,13R)-2,13-dibenzyl-5-(1H-indol-3-ylmethyl)-9-(4-methylsulfonyl-1-piperazinyl)-3,6,11,14-tetrazacyclotetradecane-1,4,7,10-tetrone
(2S,5S,9R,13R)-5-(1H-indol-3-ylmethyl)-9-(4-methylsulfonylpiperazin-1-yl)-2,13-bis(phenylmethyl)-3,6,11,14-tetrazacyclotetradecane-1,4,7,10-tetrone
(2S,5S,9R,13R)-2,13-dibenzyl-5-(1H-indol-3-ylmethyl)-9-(4-mesylpiperazino)-3,6,11,14-tetrazacyclotetradecane-1,4,7,10-diquinone
(2S,5S,8R,12R)-2-(1H-indol-3-ylmethyl)-12-(4-methylsulfonylpiperazin-1-yl)-5,8-bis(phenylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
(2S,5S,8R,12R)-2-(1H-indol-3-ylmethyl)-12-(4-methylsulfonyl-1-piperazinyl)-5,8-bis(phenylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone
(2S,5S,8R,12R)-5,8-bis(benzyl)-2-(1H-indol-3-ylmethyl)-12-(4-mesylpiperazin-1-yl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-diquinone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tachykinin receptor 2	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
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0022	0.0336	0.1368
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0012	0.0036	0.0147
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0097	0.2459	0.2459
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0022	0.0336	0.1368
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0097	0.2459	1
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0097	0.2459	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0022	0.0336	0.0336
Echinococcus granulosus	FTZ F1 alpha	0.0022	0.0336	0.1368
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0012	0.0036	0.0147
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0022	0.0336	0.0336
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0022	0.0336	0.0336
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0022	0.0336	0.0336
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0336	0.0336
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0022	0.0336	0.0336
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0097	0.2459	0.5
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0097	0.2459	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0036	0.0036
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0097	0.2459	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0336	0.1368
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0097	0.2459	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0022	0.0336	0.0336
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0022	0.0336	0.1368
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2459	0.2459
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0097	0.2459	0.5
Treponema pallidum	ATP-dependent RNA helicase	0.0097	0.2459	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0022	0.0336	0.1368
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0022	0.0336	0.0336
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0022	0.0336	0.1368
Schistosoma mansoni	coup transcription factor	0.0022	0.0336	0.1368
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0336	0.0336
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0022	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0336	0.0336
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0022	0.0336	0.0336
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0336	0.1368
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0036	0.0036
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0336	0.0336
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0022	0.0336	0.1368
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0036	0.0036
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0097	0.2459	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0097	0.2459	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0022	0.0336	0.1368
Schistosoma mansoni	retinoic acid receptor RXR	0.0022	0.0336	0.1368
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0022	0.0336	0.1368
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0336	0.0336
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0097	0.2459	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0097	0.2459	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0336	0.0336
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0097	0.2459	0.5
Leishmania major	eukaryotic initiation factor 4a, putative	0.0097	0.2459	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0036	0.0036
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0097	0.2459	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0022	0.0336	0.0336
Plasmodium vivax	RNA helicase-1, putative	0.0097	0.2459	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0022	0.0336	0.0336
Onchocerca volvulus	Bile acid receptor homolog	0.0361	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0022	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0336	0.0336
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0022	0.0336	0.1368
Brugia malayi	photoreceptor-specific nuclear receptor	0.0022	0.0336	0.0336
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0336	0.1368
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0097	0.2459	0.5
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0022	0.0336	0.1368
Schistosoma mansoni	nuclear hormone receptor	0.0022	0.0336	0.1368
Echinococcus multilocularis	ecdysone induced protein 78C	0.0022	0.0336	0.1368
Brugia malayi	nuclear receptor RXR	0.0012	0.0036	0.0036
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0022	0.0336	0.1368
Schistosoma mansoni	RAR-like nuclear receptor	0.0022	0.0336	0.1368
Brugia malayi	hypothetical protein	0.0012	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0036	0.0036
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0022	0.0336	0.1368
Loa Loa (eye worm)	hypothetical protein	0.0361	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0022	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0336	0.0336
Leishmania major	eukaryotic initiation factor 4a, putative	0.0097	0.2459	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0022	0.0336	0.0336
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0022	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0036	0.0036
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0022	0.0336	0.1368
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0036	0.0147
Brugia malayi	Steroid receptor seven-up type 2	0.0022	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0036	0.0036
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0097	0.2459	1
Schistosoma mansoni	thyroid hormone receptor	0.0022	0.0336	0.1368
Brugia malayi	Nuclear hormone receptor-like 1	0.0022	0.0336	0.0336
Echinococcus granulosus	ecdysone induced protein 78C	0.0022	0.0336	0.1368
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0022	0.0336	0.1368
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0097	0.2459	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0022	0.0336	0.0336
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0022	0.0336	0.0336
Brugia malayi	nuclear hormone receptor	0.0022	0.0336	0.0336
Brugia malayi	steroid hormone receptor	0.0022	0.0336	0.0336
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0022	0.0336	0.1368
Brugia malayi	nuclear receptor NHR-88	0.0022	0.0336	0.0336
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0022	0.0336	0.0336
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0022	0.0336	0.1368
Brugia malayi	hypothetical protein	0.0012	0.0036	0.0036
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0022	0.0336	0.1368
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0022	0.0336	0.0336
Echinococcus multilocularis	FTZ F1 alpha	0.0022	0.0336	0.1368
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0022	0.0336	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0336	0.0336
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0012	0.0036	0.0036
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0012	0.0036	0.0147
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0022	0.0336	0.1368
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0022	0.0336	0.1368
Brugia malayi	eukaryotic initiation factor 4A	0.0097	0.2459	0.2459
Onchocerca volvulus		0.0022	0.0336	0.0336
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0097	0.2459	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.5	Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells	ChEMBL.	15615542
Log Ki (binding)	= 8.5	Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 cells	ChEMBL.	15615542
pKb (functional)	= 9.3	Antagonist activity at NK2 receptor in rat urinary bladder assessed as effect on betaAla8]NKA(4-10)-induced mechanical activity	ChEMBL.	15615542
pKb (functional)	= 9.3	Antagonist activity at NK2 receptor in rat urinary bladder assessed as effect on betaAla8]NKA(4-10)-induced mechanical activity	ChEMBL.	15615542

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: CHEMBL387700
PubChem: 11285910

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 420086