TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.005 | Formula: C29H28ClN3O
H donors: 1 H acceptors: 2 LogP: 5.92 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccccc1)NCc1ccnc2c1cccc2
InChi: 1S/C29H28ClN3O/c30-24-10-6-9-22(18-24)29(34)33-16-14-25(19-26(33)17-21-7-2-1-3-8-21)32-20-23-13-15-31-28-12-5-4-11-27(23)28/h1-13,15,18,25-26,32H,14,16-17,19-20H2/t25-,26+/m0/s1
InChiKey: MWWOEKASVSVWFT-IZZNHLLZSA-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 1	Starlite/ChEMBL	No 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.1004	0.382
Schistosoma mansoni	hypothetical protein	0.0102	0.0632	0.0612
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0292	0.2593	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0043	0.0021	0.5
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0138	0.1004	0.3871
Loa Loa (eye worm)	hypothetical protein	0.101	1	1
Echinococcus granulosus	stromal interaction molecule 1	0.0224	0.1883	0.1865
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0181	0.1445	1
Schistosoma mansoni	Protein orai-1	0.101	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0043	0.0021	0.0082
Leishmania major	hypothetical protein, conserved	0.0056	0.0152	0.0508
Trypanosoma cruzi	cysteine peptidase, putative	0.0043	0.0021	0.0082
Plasmodium vivax	vivapain-2	0.0043	0.0021	0.5
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0056	0.0152	0.0917
Leishmania major	mitochondrial DNA polymerase beta	0.0292	0.2593	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0181	0.1445	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Echinococcus multilocularis	calcium release activated calcium channel	0.101	1	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0093	0.0358
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0181	0.1445	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0056	0.0152	0.0917
Echinococcus multilocularis	stromal interaction molecule 1	0.0224	0.1883	0.1865
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0181	0.1445	0.1426
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0292	0.2593	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0138	0.1004	0.3871
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0056	0.0152	0.0585
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0043	0.0021	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0056	0.0152	0.0585
Schistosoma mansoni	hypothetical protein	0.0121	0.0826	0.0807
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0043	0.0021	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0043	0.0021	0.0082
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0154	0.1165	1
Onchocerca volvulus		0.0181	0.1445	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0181	0.1445	1
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0181	0.1445	0.1426
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0181	0.1445	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0043	0.0021	0.0082
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Toxoplasma gondii	hypothetical protein	0.0047	0.0062	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0181	0.1445	0.5
Echinococcus granulosus	calcium release activated calcium channel	0.101	1	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0181	0.1445	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0181	0.1445	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Trypanosoma cruzi	hypothetical protein, conserved	0.0056	0.0152	0.0585
Loa Loa (eye worm)	hypothetical protein	0.0224	0.1883	0.1865
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0043	0.0021	0.0082
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0292	0.2593	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0181	0.1445	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0043	0.0021	0.0082
Plasmodium vivax	vivapain-2	0.0043	0.0021	0.5
Schistosoma mansoni	Protein orai-1	0.101	1	1
Brugia malayi	hypothetical protein	0.0224	0.1883	0.1865
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0181	0.1445	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 54 nM	Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina	ChEMBL.	No reference
IC50 (binding)	= 54 nM	Inhibition of [3H]-SP radioligand binding to NK1 receptor from bovine retina	ChEMBL.	No reference

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

No literature references available for this target.

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Detailed information for compound 60437