TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 542.109 | Formula: C30H40ClN3O4
H donors: 1 H acceptors: 4 LogP: 6.65 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCN(C(=O)[C@H]1CCN([C@@H](C1)C(=O)O)C(=O)N(c1cccc(c1)Cl)c1ccccc1)CCCCC
InChi: 1S/C30H40ClN3O4/c1-3-5-10-18-32(19-11-6-4-2)28(35)23-17-20-33(27(21-23)29(36)37)30(38)34(25-14-8-7-9-15-25)26-16-12-13-24(31)22-26/h7-9,12-16,22-23,27H,3-6,10-11,17-21H2,1-2H3,(H,36,37)/t23-,27-/m0/s1
InChiKey: PLFQYVHLSBEAJT-HOFKKMOUSA-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
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.0203	0.0048	0.0081
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.065	0.577	1
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.065	0.577	1
Plasmodium vivax	peptide deformylase, putative	0.098	1	0.5
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0374	0.2237	0.5
Loa Loa (eye worm)	hypothetical protein	0.0247	0.0615	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0203	0.0048	0.0000068568
Mycobacterium ulcerans	hydrolase	0.0247	0.0615	0.057
Onchocerca volvulus	Matrix metalloproteinase homolog	0.045	0.3216	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0247	0.0615	0.057
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0663	0.5936	1
Toxoplasma gondii	hypothetical protein	0.098	1	1
Trypanosoma brucei	Polypeptide deformylase 1	0.0374	0.2237	0.5
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.098	1	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0374	0.2237	0.5
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.098	1	0.5
Brugia malayi	Matrixin family protein	0.0203	0.0048	0.008
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.0203	0.0048	1
Brugia malayi	Matrixin family protein	0.0203	0.0048	0.008
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0374	0.2237	0.5
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0374	0.2237	0.5
Plasmodium falciparum	peptide deformylase	0.098	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0203	0.0048	0.0000068568
Loa Loa (eye worm)	hypothetical protein	0.0203	0.0048	0.0000068568
Brugia malayi	Peptidase family M13 containing protein	0.0203	0.0048	0.0081
Brugia malayi	Matrixin family protein	0.0203	0.0048	0.008
Brugia malayi	Matrixin family protein	0.0402	0.2601	0.4382
Onchocerca volvulus	Matrilysin homolog	0.0203	0.0048	0.0149
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.098	1	1
Brugia malayi	Matrixin family protein	0.0203	0.0048	0.008
Loa Loa (eye worm)	matrixin family protein	0.0402	0.2601	0.4337
Onchocerca volvulus	Matrilysin homolog	0.045	0.3216	1
Mycobacterium ulcerans	peptide deformylase	0.098	1	1
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0203	0.0048	0.9992
Treponema pallidum	polypeptide deformylase (def)	0.098	1	0.5
Trypanosoma brucei	Peptide deformylase 2	0.0374	0.2237	0.5
Loa Loa (eye worm)	matrixin family protein	0.045	0.3216	0.5381
Onchocerca volvulus		0.0203	0.0048	0.0149
Leishmania major	polypeptide deformylase-like protein, putative	0.0374	0.2237	0.5
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0247	0.0615	0.1036
Mycobacterium leprae	PROBABLE HYDROLASE	0.0247	0.0615	0.057
Brugia malayi	Angiotensin-converting enzyme family protein	0.0663	0.5936	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 20 nM	Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells	ChEMBL.	No reference
IC50 (binding)	= 20 nM	Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells	ChEMBL.	No reference
IC50 (binding)	>> 5000 nM	Inhibition of [3H]-diltiazem binding to L-type calcium channels of rabbit skeletal muscle	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

ChEMBL: CHEMBL155976

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 269751