TDR Targets

Basic information

Technical information

TDR Targets ID: 938058
Name: 2-phenyl-N-[(1S)-1-phenylpropyl]-3-(2-pyrroli din-1-ylethoxy)quinoline-4-carboxamide
MW: 479.613 | Formula: C31H33N3O2
H donors: 1 H acceptors: 2 LogP: 6.05 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC[C@@H](c1ccccc1)NC(=O)c1c(OCCN2CCCC2)c(nc2c1cccc2)c1ccccc1
InChi: 1S/C31H33N3O2/c1-2-26(23-13-5-3-6-14-23)33-31(35)28-25-17-9-10-18-27(25)32-29(24-15-7-4-8-16-24)30(28)36-22-21-34-19-11-12-20-34/h3-10,13-18,26H,2,11-12,19-22H2,1H3,(H,33,35)/t26-/m0/s1
InChiKey: CKOBJKXFKZEPEL-SANMLTNESA-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

2-phenyl-N-[(1S)-1-phenylpropyl]-3-(2-1-pyrrolidinylethoxy)-4-quinolinecarboxamide
2-phenyl-N-[(1S)-1-phenylpropyl]-3-(2-pyrrolidin-1-ylethoxy)cinchoninamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tachykinin receptor 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tachykinin peptides receptor 99D	Get druggable targets OG5_131969	All targets in OG5_131969
Echinococcus multilocularis	tachykinin peptides receptor 99D	Get druggable targets OG5_131969	All targets in OG5_131969

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 granulosus	beta LACTamase domain containing family member	0.021	0.1369	0.3236
Schistosoma mansoni	hypothetical protein	0.0054	0.0177	0.0225
Trypanosoma brucei	beta lactamase	0.0076	0.0345	0.2415
Mycobacterium ulcerans	lipase LipD	0.021	0.1369	0.153
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.0883	0.1231
Echinococcus granulosus	geminin	0.0586	0.4231	1
Trichomonas vaginalis	D-aminoacylase, putative	0.021	0.1369	0.1763
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.021	0.1369	0.1924
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.021	0.1369	0.106
Mycobacterium ulcerans	glutaminase	0.0954	0.7036	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.1369	0.1946
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0063	0.0249	0.0354
Loa Loa (eye worm)	hypothetical protein	0.021	0.1369	0.1946
Trichomonas vaginalis	D-aminoacylase, putative	0.021	0.1369	0.1763
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.036	0.2512	0.5936
Onchocerca volvulus		0.0063	0.0249	0.0602
Schistosoma mansoni	hypothetical protein	0.0586	0.4231	0.6003
Mycobacterium ulcerans	multidrug-transport integral membrane protein Mmr	0.0231	0.1529	0.1769
Echinococcus multilocularis	lamin dm0	0.0063	0.0249	0.0589
Plasmodium falciparum	histone acetyltransferase GCN5	0.0047	0.0124	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.021	0.1369	0.1924
Trichomonas vaginalis	esterase, putative	0.021	0.1369	0.1763
Onchocerca volvulus		0.021	0.1369	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.021	0.1369	0.106
Echinococcus multilocularis	tar DNA binding protein	0.0146	0.0883	0.2087
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.002	0.0046
Plasmodium vivax	hypothetical protein, conserved	0.021	0.1369	1
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.0883	0.1231
Echinococcus granulosus	survival motor neuron protein 1	0.0263	0.1776	0.4197
Mycobacterium tuberculosis	Probable hydrolase	0.021	0.1369	0.106
Trypanosoma brucei	hypothetical protein, conserved	0.021	0.1369	1
Schistosoma mansoni	hypothetical protein	0.0353	0.2457	0.3473
Loa Loa (eye worm)	TAR-binding protein	0.0146	0.0883	0.1255
Trichomonas vaginalis	penicillin-binding protein, putative	0.021	0.1369	0.1763
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.021	0.1369	0.153
Giardia lamblia	Histone acetyltransferase GCN5	0.0047	0.0124	0.5
Brugia malayi	intermediate filament protein	0.0063	0.0249	0.0327
Brugia malayi	Intermediate filament tail domain containing protein	0.0063	0.0249	0.0327
Mycobacterium ulcerans	hypothetical protein	0.021	0.1369	0.153
Echinococcus multilocularis	lamin	0.0063	0.0249	0.0589
Echinococcus multilocularis	geminin	0.0586	0.4231	1
Schistosoma mansoni	hypothetical protein	0.0586	0.4231	0.6003
Brugia malayi	hypothetical protein	0.0263	0.1776	0.2503
Brugia malayi	RNA, U transporter 1	0.0094	0.0484	0.0662
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.021	0.1369	0.1924
Schistosoma mansoni	survival motor neuron protein	0.0054	0.0177	0.0225
Echinococcus granulosus	lamin	0.0063	0.0249	0.0589
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0173	0.1089	0.1524
Loa Loa (eye worm)	glutaminase 2	0.0954	0.7036	1
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.0883	0.1231
Mycobacterium tuberculosis	Probable esterase LipL	0.021	0.1369	0.106
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0051	0.0156	0.1012
Loa Loa (eye worm)	glutaminase	0.0954	0.7036	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0173	0.1089	0.1524
Brugia malayi	beta-lactamase	0.021	0.1369	0.1924
Loa Loa (eye worm)	hypothetical protein	0.021	0.1369	0.1946
Schistosoma mansoni	intermediate filament proteins	0.0063	0.0249	0.0327
Trichomonas vaginalis	glutaminase, putative	0.0954	0.7036	1
Echinococcus multilocularis	musashi	0.0063	0.0249	0.0589
Loa Loa (eye worm)	RNA binding protein	0.0146	0.0883	0.1255
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.0883	0.1231
Loa Loa (eye worm)	hypothetical protein	0.0263	0.1776	0.2524
Loa Loa (eye worm)	intermediate filament protein	0.0063	0.0249	0.0354
Brugia malayi	glutaminase DH11.1	0.0954	0.7036	1
Brugia malayi	beta-lactamase family protein	0.021	0.1369	0.1924
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0051	0.0156	0.1012
Onchocerca volvulus		0.021	0.1369	1
Trypanosoma cruzi	hypothetical protein, conserved	0.021	0.1369	0.5
Mycobacterium ulcerans	multidrugs-transport integral membrane protein Mmr-like	0.0918	0.6762	0.9591
Echinococcus granulosus	tar DNA binding protein	0.0146	0.0883	0.2087
Mycobacterium tuberculosis	Probable lipase LipD	0.021	0.1369	0.106
Echinococcus granulosus	intermediate filament protein	0.0063	0.0249	0.0589
Loa Loa (eye worm)	hypothetical protein	0.0062	0.024	0.0341
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0173	0.1089	0.2573
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0051	0.0156	0.1012
Mycobacterium leprae	Probable lipase LipE	0.021	0.1369	1
Mycobacterium ulcerans	beta-lactamase	0.021	0.1369	0.153
Brugia malayi	beta-lactamase family protein	0.021	0.1369	0.1924
Brugia malayi	cytoplasmic intermediate filament protein	0.0034	0.0026	0.0009
Echinococcus granulosus	snurportin 1	0.0353	0.2457	0.5805
Brugia malayi	RNA recognition motif domain containing protein	0.0146	0.0883	0.1231
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.021	0.1369	0.106
Leishmania major	hypothetical protein, conserved	0.021	0.1369	0.5
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.0177	0.0225
Entamoeba histolytica	acetyltransferase, GNAT family	0.0047	0.0124	0.5
Echinococcus granulosus	lamin dm0	0.0063	0.0249	0.0589
Schistosoma mansoni	lamin	0.0063	0.0249	0.0327
Trichomonas vaginalis	D-aminoacylase, putative	0.021	0.1369	0.1763
Mycobacterium tuberculosis	Conserved protein	0.021	0.1369	0.106
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0168	0.1052	0.2486
Schistosoma mansoni	tar DNA-binding protein	0.0146	0.0883	0.1231
Echinococcus granulosus	importin subunit beta 1	0.0033	0.002	0.0046
Trichomonas vaginalis	penicillin-binding protein, putative	0.021	0.1369	0.1763
Mycobacterium ulcerans	esterase/lipase LipP	0.021	0.1369	0.153
Brugia malayi	RNA binding protein	0.0146	0.0883	0.1231
Mycobacterium tuberculosis	Conserved protein	0.021	0.1369	0.106
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0034	0.0026	0.0036
Schistosoma mansoni	hypothetical protein	0.0062	0.0239	0.0313
Trypanosoma cruzi	hypothetical protein, conserved	0.021	0.1369	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.021	0.1369	0.106
Mycobacterium ulcerans	class a beta-lactamase, BlaC	0.0158	0.0971	0.0936
Onchocerca volvulus		0.0063	0.0249	0.0602
Loa Loa (eye worm)	acetyltransferase	0.0173	0.1089	0.1548
Echinococcus multilocularis	snurportin 1	0.0353	0.2457	0.5805
Onchocerca volvulus		0.021	0.1369	1
Loa Loa (eye worm)	beta-lactamase	0.021	0.1369	0.1946
Brugia malayi	TAR-binding protein	0.0146	0.0883	0.1231
Loa Loa (eye worm)	hypothetical protein	0.0033	0.002	0.0028
Mycobacterium tuberculosis	Class a beta-lactamase BlaC	0.0158	0.0971	0.0648
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0353	0.2457	0.3492
Schistosoma mansoni	glutaminase	0.0954	0.7036	1
Mycobacterium tuberculosis	Conserved protein	0.021	0.1369	0.106
Echinococcus multilocularis	beta LACTamase domain containing family member	0.021	0.1369	0.3236
Loa Loa (eye worm)	hypothetical protein	0.021	0.1369	0.1946
Mycobacterium leprae	conserved hypothetical protein	0.021	0.1369	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.1369	0.1946
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0051	0.0156	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0249	0.0354
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.021	0.1369	0.1946
Schistosoma mansoni	lamin	0.0063	0.0249	0.0327
Loa Loa (eye worm)	hypothetical protein	0.021	0.1369	0.1946
Toxoplasma gondii	ABC1 family protein	0.021	0.1369	1
Echinococcus granulosus	tachykinin peptides receptor 99D	0.036	0.2512	0.5936
Echinococcus multilocularis	survival motor neuron protein 1	0.0263	0.1776	0.4197
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0146	0.0883	0.1255

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6.8 nM	Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I]-[MePhe7]-NKB	ChEMBL.	10090788

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: CHEMBL2113681

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 938058