TDR Targets

Basic information

Technical information

TDR Targets ID: 1735810
Name: (2S)-3-[4-(1,3-diethyl-4-methyl-2,6-dioxopyri midin-5-yl)phenyl]-2-[[1-(2-methoxyethyl)cycl opentanecarbonyl]amino]propanoic acid
MW: 499.599 | Formula: C27H37N3O6
H donors: 2 H acceptors: 5 LogP: 2.91 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: COCCC1(CCCC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)c1c(C)n(CC)c(=O)n(c1=O)CC
InChi: 1S/C27H37N3O6/c1-5-29-18(3)22(23(31)30(6-2)26(29)35)20-11-9-19(10-12-20)17-21(24(32)33)28-25(34)27(15-16-36-4)13-7-8-14-27/h9-12,21H,5-8,13-17H2,1-4H3,(H,28,34)(H,32,33)/t21-/m0/s1
InChiKey: JOABXWLBYGYELJ-NRFANRHFSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

(2S)-3-[4-(1,3-diethyl-4-methyl-2,6-dioxo-pyrimidin-5-yl)phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
(2S)-3-[4-(1,3-diethyl-4-methyl-2,6-dioxo-5-pyrimidinyl)phenyl]-2-[[[1-(2-methoxyethyl)cyclopentyl]-oxomethyl]amino]propanoic acid
(2S)-3-[4-(1,3-diethyl-2,4-diketo-6-methyl-pyrimidin-5-yl)phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propionic acid
(2S)-3-[4-(1,3-diethyl-4-methyl-2,6-dioxo-pyrimidin-5-yl)phenyl]-2-[[1-(2-methoxyethyl)cyclopentyl]carbonylamino]propanoic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12)	Starlite/ChEMBL	References
Homo sapiens	integrin, beta 7	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Integrin beta-PS precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma mansoni	integrin beta subunit	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Brugia malayi	Integrin beta pat-3 precursor	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus granulosus	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	integrin beta 2	Get druggable targets OG5_127959	All targets in OG5_127959
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Loa Loa (eye worm)	integrin beta-2	Get druggable targets OG5_127959	All targets in OG5_127959

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
Onchocerca volvulus		0.0027	0.004	0.9357
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0142	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.0053
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0027	0.0043	1
Trypanosoma brucei	Aminopeptidase M1, putative	0.0027	0.0043	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0043
Entamoeba histolytica	hypothetical protein	0.0036	0.0142	1
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0027	0.0043	1
Brugia malayi	Peptidase family M1 containing protein	0.0027	0.0043	0.0057
Brugia malayi	hypothetical protein	0.0036	0.0142	0.019
Echinococcus granulosus	integrin beta 2	0.0616	0.6423	1
Echinococcus granulosus	leukotriene A 4 hydrolase	0.051	0.5266	0.8198
Schistosoma mansoni	lipoxygenase	0.0138	0.1248	0.237
Toxoplasma gondii	hypothetical protein	0.0027	0.004	0.8464
Echinococcus multilocularis	neuropeptide s receptor	0.0546	0.5655	0.5655
Brugia malayi	EGF-like domain containing protein	0.0027	0.004	0.0053
Giardia lamblia	Tenascin-X	0.0027	0.004	0.5
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0027	0.0043	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0066
Trypanosoma brucei	Aminopeptidase M1, putative	0.0027	0.0043	1
Mycobacterium ulcerans	aminopeptidase N PepN	0.0027	0.0043	0.5
Echinococcus granulosus	adam	0.0027	0.004	0.0062
Brugia malayi	TATA binding protein associated factor	0.0027	0.0043	0.0057
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0043
Mycobacterium ulcerans	aminopeptidase N PepN	0.0027	0.0043	0.5
Toxoplasma gondii	aminopeptidase n, putative	0.0027	0.0043	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0142	1
Brugia malayi	hypothetical protein	0.0126	0.1118	0.1494
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0027	0.0043	1
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0027	0.0043	1
Brugia malayi	Peptidase family M1 containing protein	0.0027	0.0043	0.0057
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.0053
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0027	0.0043	1
Giardia lamblia	Neurogenic locus notch-like protein	0.0027	0.004	0.5
Echinococcus granulosus	neuropeptide s receptor	0.0546	0.5655	0.8805
Echinococcus multilocularis	transient receptor potential cation channel	0.0191	0.1813	0.1813
Loa Loa (eye worm)	integrin beta-2	0.0714	0.7484	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0043	0.0057
Giardia lamblia	Tenascin-37	0.0027	0.004	0.5
Brugia malayi	EGF-like domain containing protein	0.0027	0.004	0.0053
Echinococcus multilocularis	adam	0.0027	0.004	0.004
Loa Loa (eye worm)	aminopeptidase N	0.0027	0.0043	0.0057
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0025	0.5815
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0027	0.0043	1
Loa Loa (eye worm)	hypothetical protein	0.0292	0.2912	0.3891
Echinococcus multilocularis	serotonin receptor	0.0292	0.2912	0.2912
Echinococcus multilocularis	fibrillin 1	0.0027	0.004	0.004
Brugia malayi	hypothetical protein	0.0027	0.0043	0.0057
Schistosoma mansoni	transient receptor potential cation channel subfamily A member	0.0187	0.1769	0.336
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.1259	0.1682
Giardia lamblia	Tenascin precursor	0.0027	0.004	0.5
Echinococcus granulosus	aminopeptidase N	0.0027	0.0043	0.0066
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0027	0.0043	1
Trypanosoma cruzi	aminopeptidase, putative	0.0027	0.0043	1
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0027	0.0043	1
Giardia lamblia	Neurogenic locus Notch protein precursor	0.0027	0.004	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.019	0.181	0.2819
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0025	0.0033
Schistosoma mansoni	integrin beta subunit	0.049	0.5054	0.9598
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0043
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0043
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0142	0.027
Loa Loa (eye worm)	leukotriene A4 hydrolase	0.051	0.5266	0.7036
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0043	0.0057
Brugia malayi	EGF-like domain containing protein	0.0027	0.004	0.0053
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.0053
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.1259	0.1682
Trypanosoma brucei	aminopeptidase, putative	0.0027	0.0043	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0066
Brugia malayi	Kelch motif family protein	0.0126	0.1118	0.1494
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0066
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0027	0.0043	1
Brugia malayi	hypothetical protein	0.0025	0.0025	0.0033
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0025	0.5815
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0025	0.5815
Loa Loa (eye worm)	hypothetical protein	0.0027	0.004	0.0053
Echinococcus multilocularis	fibrillin 2	0.0027	0.004	0.004
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0043
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0142	0.0222
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0138	0.1248	0.1248
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0027	0.0043	0.0081
Brugia malayi	Peptidase family M1 containing protein	0.0027	0.0043	0.0057
Giardia lamblia	Tenascin-like	0.0027	0.004	0.5
Brugia malayi	hypothetical protein	0.0234	0.2286	0.3054
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0066
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0027	0.0043	0.0081
Giardia lamblia	hypothetical protein	0.0027	0.004	0.5
Trypanosoma cruzi	aminopeptidase, putative	0.0027	0.0043	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0066
Echinococcus granulosus	fibrillin 2	0.0027	0.004	0.0062
Brugia malayi	Integrin beta pat-3 precursor	0.0714	0.7484	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0027	0.0043	0.0081
Schistosoma mansoni	hypothetical protein	0.0036	0.0142	0.027
Echinococcus multilocularis	serotonin receptor	0.0292	0.2912	0.2912
Echinococcus multilocularis	ankyrin repeat protein	0.0187	0.1769	0.1769
Echinococcus granulosus	ankyrin repeat protein	0.0187	0.1769	0.2754
Echinococcus multilocularis	leukotriene A 4 hydrolase	0.051	0.5266	0.5266
Brugia malayi	MH2 domain containing protein	0.0139	0.1259	0.1682
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0043	0.0057
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0027	0.0043	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0292	0.2912	0.5531
Giardia lamblia	High cysteine protein	0.0027	0.004	0.5
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0027	0.0043	1
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0027	0.0043	0.0057
Brugia malayi	EGF-like domain containing protein	0.0027	0.004	0.0053
Echinococcus multilocularis	neuropeptide receptor A26	0.0546	0.5655	0.5655
Brugia malayi	hypothetical protein	0.0027	0.0043	0.0057
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0027	0.0043	0.0066
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0027	0.0043	1
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0126	0.1118	0.1494
Toxoplasma gondii	aminopeptidase N protein	0.0027	0.0043	1
Schistosoma mansoni	leukotriene A4 hydrolase (M01 family)	0.051	0.5266	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.1118	0.1494
Entamoeba histolytica	hypothetical protein	0.0036	0.0142	1
Toxoplasma gondii	aminopeptidase N, putative	0.0027	0.0043	1
Schistosoma mansoni	lipoxygenase	0.0097	0.0797	0.1514
Echinococcus granulosus	biogenic amine 5HT receptor	0.0292	0.2912	0.4534
Echinococcus granulosus	neuropeptide receptor A26	0.0546	0.5655	0.8805
Echinococcus multilocularis	protein jagged 2	0.0027	0.004	0.004
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0027	0.0043	1
Onchocerca volvulus		0.0027	0.0043	1
Onchocerca volvulus		0.0027	0.0043	1
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0027	0.0043	1
Echinococcus multilocularis	aminopeptidase N	0.0027	0.0043	0.0043
Echinococcus granulosus	fibrillin 1	0.0027	0.004	0.0062
Giardia lamblia	High cysteine protein	0.0027	0.004	0.5
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0027	0.0043	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0138	0.1248	0.1943
Entamoeba histolytica	hypothetical protein	0.0036	0.0142	1
Loa Loa (eye worm)	hypothetical protein	0.0292	0.2912	0.3891
Loa Loa (eye worm)	TATA binding protein associated factor	0.0027	0.0043	0.0057
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0027	0.0043	1
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0027	0.0043	1
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0027	0.0043	0.0081
Echinococcus multilocularis	integrin beta 2	0.0616	0.6423	0.6423
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0027	0.0043	0.0043
Onchocerca volvulus		0.0027	0.0043	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 382 nM	Inhibition of human VCAM1 binding to integrin alpha4beta1 receptor in human Ramos cells labeled with Calcein AM	ChEMBL.	23312474
IC50 (binding)	= 565 nM	Inhibition of human MAdCAM1 binding to integrin alpha4beta7 receptor in human RPMI 8866 cells labeled with Calcein AM	ChEMBL.	23312474

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: CHEMBL2332749

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 1735810