TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 680.749 | Formula: C37H40N6O7
H donors: 7 H acceptors: 7 LogP: 2.2 Rotable bonds: 11
Rule of 5 violations (Lipinski): 3
SMILES: O=C(N[C@H]1CC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N[C@H](C(=O)N[C@@H](CNC1=O)Cc1ccccc1)Cc1ccccc1)CCC(=O)O
InChi: 1S/C37H40N6O7/c44-32(15-16-34(46)47)41-31-20-33(45)42-30(19-25-21-38-28-14-8-7-13-27(25)28)37(50)43-29(18-24-11-5-2-6-12-24)36(49)40-26(22-39-35(31)48)17-23-9-3-1-4-10-23/h1-14,21,26,29-31,38H,15-20,22H2,(H,39,48)(H,40,49)(H,41,44)(H,42,45)(H,43,50)(H,46,47)/t26-,29+,30+,31+/m1/s1
InChiKey: TWASNCSXXCVMQQ-DEGSFCBCSA-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	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
Trypanosoma cruzi	ribokinase, putative	0.0021	0.0668	0.0668
Brugia malayi	Cathepsin L-like precursor	0.0012	0.0159	0.0159
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Mycobacterium leprae	Probable adenosine kinase adk	0.0021	0.0668	0.5
Trypanosoma cruzi	adenosine kinase, putative	0.0021	0.0668	0.0668
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Trypanosoma cruzi	cysteine peptidase, putative	0.0018	0.0501	0.0501
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0018	0.0501	0.0501
Echinococcus granulosus	cathepsin l1	0.0018	0.0501	0.0501
Onchocerca volvulus	Cathepsin F homolog	0.0018	0.0501	0.0395
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0501	0.7489
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.0501	0.7489
Trypanosoma brucei	adenosine kinase, putative	0.018	1	1
Entamoeba histolytica	tagatose-6-phosphate kinase, putative	0.0021	0.0668	1
Onchocerca volvulus	Ribokinase homolog	0.0021	0.0668	0.0589
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Trichomonas vaginalis	ribokinase, putative	0.0021	0.0668	1
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0501	0.0395
Onchocerca volvulus		0.0021	0.0668	0.0589
Echinococcus multilocularis	cysteine protease	0.0018	0.0501	0.0501
Onchocerca volvulus		0.0018	0.0501	0.0395
Leishmania major	adenosine kinase-like protein	0.0021	0.0668	0.0177
Toxoplasma gondii	kinase, pfkB family protein	0.018	1	1
Schistosoma mansoni	ribokinase	0.0021	0.0668	0.0668
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.3401	0.3401
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0501	0.7489
Leishmania major	cathepsin L-like protease	0.0067	0.3401	0.3054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Loa Loa (eye worm)	ctsf protein	0.0018	0.0501	0.0347
Onchocerca volvulus	Putative pyridoxal kinase	0.0021	0.0668	0.0589
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0501	0.0501
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0021	0.0668	0.0177
Entamoeba histolytica	cysteine proteinase, putative	0.0012	0.0159	0.2383
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0501	0.0501
Echinococcus granulosus	adenosine kinase	0.018	1	1
Trypanosoma brucei	ribokinase, putative	0.0021	0.0668	0.0668
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.0501	0.7489
Trichomonas vaginalis	conserved hypothetical protein	0.0021	0.0668	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0501	0.0501
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Echinococcus multilocularis	cysteine protease	0.0018	0.0501	0.0501
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0668	0.0517
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0501	0.0501
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.3401	0.3401
Mycobacterium tuberculosis	Ribokinase RbsK	0.0021	0.0668	0.5
Echinococcus granulosus	ribokinase	0.0021	0.0668	0.0668
Onchocerca volvulus		0.0018	0.0501	0.0395
Onchocerca volvulus		0.0018	0.0501	0.0395
Mycobacterium ulcerans	carbohydrate kinase CbhK	0.0021	0.0668	0.5
Trypanosoma cruzi	adenosine kinase, putative	0.018	1	1
Schistosoma mansoni	adenosine kinase	0.018	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Echinococcus multilocularis	adenosine kinase	0.018	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Schistosoma mansoni	adenosine kinase	0.018	1	1
Plasmodium vivax	vivapain-2	0.0018	0.0501	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0501	0.7489
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0018	0.0501	1
Trypanosoma brucei	ribokinase, putative	0.0021	0.0668	0.0668
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Loa Loa (eye worm)	hypothetical protein	0.018	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0012	0.0159	0.2383
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.0021	0.0668	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0012	0.0159	0.2383
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0501	0.7489
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.0501	0.7489
Entamoeba histolytica	Hypothetical protein T24C12.3, putative	0.0021	0.0668	1
Onchocerca volvulus		0.0018	0.0501	0.0395
Onchocerca volvulus		0.0018	0.0501	0.0395
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0668	0.0517
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0501	0.7489
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Leishmania major	putative PfkB family sugar kinase	0.0021	0.0668	0.0177
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0501	0.0501
Echinococcus granulosus	cathepsin l1	0.0012	0.0159	0.0159
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Leishmania major	tagatose-6-phosphate kinase-like protein	0.0021	0.0668	0.0177
Entamoeba histolytica	fructokinase, putative	0.0021	0.0668	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0501	0.0501
Trypanosoma brucei	adenosine kinase, putative	0.018	1	1
Loa Loa (eye worm)	cysteine protease	0.0018	0.0501	0.0347
Onchocerca volvulus		0.0018	0.0501	0.0395
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0501	0.0501
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Brugia malayi	hypothetical protein	0.0021	0.0668	0.0668
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0012	0.0159	0.0159
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0501	0.0395
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0501	0.0501
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0501	0.0501
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.0021	0.0668	0.0668
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0501	0.7489
Plasmodium vivax	vivapain-2	0.0018	0.0501	1
Toxoplasma gondii	kinase, pfkB family protein	0.0021	0.0668	0.0177
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0061	0.306	0.306
Entamoeba histolytica	ribokinase, putative	0.0021	0.0668	1
Trypanosoma cruzi	adenosine kinase, putative	0.0021	0.0668	0.0668
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0501	0.7489
Leishmania major	adenosine kinase, putative	0.018	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0501	0.7489
Onchocerca volvulus		0.016	0.88	1
Mycobacterium tuberculosis	Adenosine kinase	0.0021	0.0668	0.5
Trypanosoma cruzi	major cysteine proteinase, putative	0.0053	0.2559	0.2559
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Trypanosoma cruzi	adenosine kinase, putative	0.018	1	1
Entamoeba histolytica	cysteine protease, putative	0.0018	0.0501	0.7489
Loa Loa (eye worm)	fibroinase	0.0018	0.0501	0.0347
Leishmania major	cathepsin L-like protease	0.0067	0.3401	0.3054
Brugia malayi	Ribokinase	0.0021	0.0668	0.0668
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0501	0.0501
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0501	0.7489
Leishmania major	ribokinase, putative	0.0021	0.0668	0.0177
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Trichomonas vaginalis	ribokinase, putative	0.0021	0.0668	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0012	0.0159	0.0159
Trypanosoma cruzi	cruzipain precursor, putative	0.0067	0.3401	0.3401
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0501	0.7489
Trichomonas vaginalis	ribokinase, putative	0.0021	0.0668	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0501	0.0347
Leishmania major	cathepsin L-like protease	0.0067	0.3401	0.3054
Onchocerca volvulus		0.0018	0.0501	0.0395
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.3401	0.3401
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0018	0.0501	1
Brugia malayi	Cathepsin L-like precursor	0.0018	0.0501	0.0501
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0018	0.0501	0.0347
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.0501	0.7489
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0501	0.0501
Mycobacterium ulcerans	fructokinase, PfkB	0.0021	0.0668	0.5
Giardia lamblia	Ribokinase	0.0021	0.0668	0.5
Leishmania major	adenosine kinase-like protein	0.0021	0.0668	0.0177
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.0021	0.0668	0.0668
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0018	0.0501	0.0501
Echinococcus multilocularis	ribokinase	0.0021	0.0668	0.0668
Brugia malayi	cathepsin L-like precursor	0.0012	0.0159	0.0159
Brugia malayi	Papain family cysteine protease containing protein	0.0018	0.0501	0.0501
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0018	0.0501	0.0347
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.3401	0.3401
Entamoeba histolytica	kinase, PfkB family	0.0021	0.0668	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0018	0.0501	1
Brugia malayi	Cathepsin L-like precursor	0.0012	0.0159	0.0159

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -7.9	Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments	ChEMBL.	12139452
Log Ki (binding)	= 7.9	Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments	ChEMBL.	12139452

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

No external resources registered for this compound

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 202271