TDR Targets

Basic information

Technical information

TDR Targets ID: 77083
Name: methyl (2R)-3-methyl-2-[(2-phenylquinoline-4- carbonyl)amino]butanoate
MW: 362.422 | Formula: C22H22N2O3
H donors: 1 H acceptors: 3 LogP: 4.42 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@H](C(C)C)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
InChi: 1S/C22H22N2O3/c1-14(2)20(22(26)27-3)24-21(25)17-13-19(15-9-5-4-6-10-15)23-18-12-8-7-11-16(17)18/h4-14,20H,1-3H3,(H,24,25)/t20-/m1/s1
InChiKey: WLDMUMOPHOPDEC-HXUWFJFHSA-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

(2R)-3-methyl-2-[[oxo-(2-phenyl-4-quinolyl)methyl]amino]butanoic acid methyl ester
methyl (2R)-3-methyl-2-[(2-phenylquinolin-4-yl)carbonylamino]butanoate
(2R)-3-methyl-2-[(2-phenylquinoline-4-carbonyl)amino]butyric acid methyl ester
ZINC03178637

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 multilocularis	tachykinin peptides receptor 99D	Get druggable targets OG5_131969	All targets in OG5_131969
Echinococcus granulosus	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	Protein kinase C brain isozyme	0.0277	0.4098	0.6781
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0367	0.0341
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0492	0.0466
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.0114	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0135	0.1367	0.2233
Brugia malayi	hypothetical protein	0.0067	0.0061	0.0035
Schistosoma mansoni	serine/threonine protein kinase	0.0277	0.4098	1
Loa Loa (eye worm)	hypothetical protein	0.028	0.4142	0.4126
Echinococcus granulosus	RNA directed DNA polymerase	0.016	0.1849	0.3034
Trypanosoma brucei	monoglyceride lipase, putative	0.007	0.0114	1
Echinococcus granulosus	tachykinin peptides receptor 99D	0.036	0.5685	0.9424
Loa Loa (eye worm)	hypothetical protein	0.0206	0.273	0.271
Brugia malayi	protein kinase C II.	0.0187	0.2371	0.235
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0089	0.0492	0.0466
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0187	0.2371	0.235
Schistosoma mansoni	tyrosinase precursor	0.0089	0.0492	0.1142
Onchocerca volvulus		0.0089	0.0492	0.1054
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.036	0.5685	0.9424
Plasmodium falciparum	lysophospholipase, putative	0.007	0.0114	0.5
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.007	0.0114	0.7199
Onchocerca volvulus		0.0089	0.0492	0.1054
Schistosoma mansoni	hypothetical protein	0.0069	0.0106	0.0195
Mycobacterium ulcerans	short chain dehydrogenase	0.0572	0.975	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0089	0.0492	0.0466
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0277	0.4098	0.6781
Schistosoma mansoni	serine/threonine protein kinase	0.0277	0.4098	1
Loa Loa (eye worm)	hypothetical protein	0.028	0.4142	0.4126
Schistosoma mansoni	fatty-acid amide hydrolase	0.0102	0.0729	0.1725
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.007	0.0114	1
Echinococcus granulosus	protein kinase c epsilon type	0.0187	0.2371	0.3904
Loa Loa (eye worm)	hypothetical protein	0.0326	0.5023	0.501
Mycobacterium tuberculosis	Probable oxidoreductase	0.0572	0.975	1
Trypanosoma brucei	monoglyceride lipase, putative	0.007	0.0114	1
Plasmodium falciparum	esterase, putative	0.007	0.0114	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0071	0.0148	1
Brugia malayi	Common central domain of tyrosinase family protein	0.0089	0.0492	0.0466
Plasmodium falciparum	lysophospholipase, putative	0.007	0.0114	0.5
Toxoplasma gondii	AGC kinase	0.0065	0.0027	0.5
Brugia malayi	ShTK domain containing protein	0.0089	0.0492	0.0466
Schistosoma mansoni	amidase	0.0102	0.0729	0.1725
Echinococcus multilocularis	protein kinase c epsilon type	0.0187	0.2371	0.3904
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0114	1
Schistosoma mansoni	serine/threonine protein kinase	0.0187	0.2371	0.5757
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0102	0.0729	0.117
Echinococcus granulosus	protein kinase c iota type	0.0111	0.0908	0.1468
Loa Loa (eye worm)	hypothetical protein	0.028	0.4142	0.4126
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0102	0.0729	0.117
Echinococcus granulosus	protein kinase C gamma type	0.0231	0.3217	0.5313
Echinococcus granulosus	expressed protein	0.0378	0.6031	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.016	0.1849	0.3034
Loa Loa (eye worm)	tyrosinase 1	0.0089	0.0492	0.0466
Leishmania major	monoglyceride lipase, putative	0.007	0.0114	0.5
Echinococcus granulosus	jun protein	0.0085	0.0412	0.0641
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.0114	1
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0089	0.0492	0.0466
Loa Loa (eye worm)	ShTK domain-containing protein	0.0089	0.0492	0.0466
Loa Loa (eye worm)	ShTK domain-containing protein	0.0089	0.0492	0.0466
Loa Loa (eye worm)	hypothetical protein	0.016	0.1849	0.1827
Loa Loa (eye worm)	hypothetical protein	0.0345	0.5389	0.5376
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.007	0.0114	0.5
Echinococcus multilocularis	jun protein	0.0085	0.0412	0.0641
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0085	0.0412	0.0641
Brugia malayi	bZIP transcription factor family protein	0.0085	0.0412	0.0386
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0168	0.1997	0.1976
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0102	0.0729	0.117
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.0114	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0492	0.0466
Plasmodium vivax	PST-A protein	0.007	0.0114	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.0071	0.0148	0.0201
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.0114	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.007	0.0114	1
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Schistosoma mansoni	jun-related protein	0.0069	0.0106	0.0195
Schistosoma mansoni	atypical protein kinase C	0.0111	0.0908	0.2164
Echinococcus multilocularis	expressed protein	0.0378	0.6031	1
Onchocerca volvulus		0.0089	0.0492	0.1054
Onchocerca volvulus		0.028	0.4142	1
Echinococcus multilocularis	protein kinase c iota type	0.0111	0.0908	0.1468
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Plasmodium falciparum	lysophospholipase, putative	0.007	0.0114	0.5
Onchocerca volvulus		0.0089	0.0492	0.1054
Brugia malayi	amidase	0.0102	0.0729	0.0704
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0089	0.0492	0.0466
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0102	0.0729	0.117
Echinococcus multilocularis	serine threonine protein kinase	0.0231	0.3217	0.5313
Schistosoma mansoni	tyrosinase precursor	0.0089	0.0492	0.1142
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0114	1
Loa Loa (eye worm)	hypothetical protein	0.0585	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Brugia malayi	Protein kinase c protein 2	0.0214	0.2879	0.2859
Trypanosoma cruzi	monoglyceride lipase, putative	0.007	0.0114	0.5
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0729	0.0704
Trichomonas vaginalis	AGC family protein kinase	0.0065	0.0027	0.2359
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.016	0.1849	0.3034
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.007	0.0114	0.7199
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0085	0.0412	0.0641

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6208 nM	Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.	ChEMBL.	9191956
Ki (binding)	= 6208 nM	Inhibition of [125I]-MePhe7-Neurokinin B (NKB) binding in human Tachykinin receptor 3 of chinese hamster ovary (hNK-3-CHO) cell membranes.	ChEMBL.	9191956

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

PubChem: 2314026

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 77083