TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 623.85 | Formula: C37H45N5O2S
H donors: 2 H acceptors: 3 LogP: 6.37 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc2c(c1)sc(c2)C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)CCCN1CCN(CC1)Cc1ccccn1
InChi: 1S/C37H45N5O2S/c1-28-14-15-30-26-34(45-33(30)24-28)35(43)40-37(16-6-7-17-37)36(44)39-31(25-29-10-3-2-4-11-29)13-9-19-41-20-22-42(23-21-41)27-32-12-5-8-18-38-32/h2-5,8,10-12,14-15,18,24,26,31H,6-7,9,13,16-17,19-23,25,27H2,1H3,(H,39,44)(H,40,43)/t31-/m0/s1
InChiKey: ZWQKRBYKXNRWIE-HKBQPEDESA-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
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.3146	0.3124
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0889	0.2826
Brugia malayi	intermediate filament protein	0.0028	0.0921	0.2639
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.205	0.2025
Onchocerca volvulus		0.0028	0.0921	0.5
Echinococcus multilocularis	geminin	0.0174	1	1
Onchocerca volvulus		0.0028	0.0921	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.205	0.6516
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.3146	1
Echinococcus multilocularis	lamin	0.0028	0.0921	0.0892
Echinococcus multilocularis	musashi	0.0028	0.0921	0.0892
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0921	0.2926
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3146	0.2451
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.205	0.2025
Brugia malayi	Cytochrome P450 family protein	0.0027	0.0874	0.2486
Echinococcus multilocularis	lamin dm0	0.0028	0.0921	0.0892
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.205	0.1244
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0921	0.2926
Brugia malayi	TAR-binding protein	0.0064	0.3146	1
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0015	0.0123	0.039
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.205	0.1244
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3146	0.2451
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3146	0.2451
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0031	0.01
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3146	0.2451
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0921	0.2639
Echinococcus granulosus	lamin dm0	0.0028	0.0921	0.0892
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.3146	1
Echinococcus granulosus	intermediate filament protein	0.0028	0.0921	0.0892
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.3146	0.2451
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.205	0.1244
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.205	0.6375
Loa Loa (eye worm)	cytochrome P450 family protein	0.0027	0.0874	0.2779
Loa Loa (eye worm)	RNA binding protein	0.0064	0.3146	1
Schistosoma mansoni	hypothetical protein	0.0174	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.3146	1
Echinococcus granulosus	tar DNA binding protein	0.0064	0.3146	0.3124
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.205	0.2025
Brugia malayi	RNA binding protein	0.0064	0.3146	1
Schistosoma mansoni	hypothetical protein	0.0174	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.205	0.2025
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0921	0.2926
Echinococcus granulosus	lamin	0.0028	0.0921	0.0892

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 9.8	Displacement of [3H]neurokinin A from human NK2 receptor	ChEMBL.	20408549
pKb (functional)	= 7.9	Antagonist activity at NK2 receptor in Dunkin-Hartley guinea pig colon smooth muscle assessed as inhibition of [beta-Ala8]NKA(4-10)-induced tissue contraction in presence of NK1 receptor antagonist SR-140333	ChEMBL.	20408549

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: CHEMBL1083870

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 1106647