TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 498.595 | Formula: C25H30N4O5S
H donors: 4 H acceptors: 5 LogP: 2.36 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccccc1C)Nc1ccc(cc1)CC(=O)N1CSCC1C(=O)NCCCCC(=O)O
InChi: 1S/C25H30N4O5S/c1-17-6-2-3-7-20(17)28-25(34)27-19-11-9-18(10-12-19)14-22(30)29-16-35-15-21(29)24(33)26-13-5-4-8-23(31)32/h2-3,6-7,9-12,21H,4-5,8,13-16H2,1H3,(H,26,33)(H,31,32)(H2,27,28,34)
InChiKey: KUCVPMRGKUEUCN-UHFFFAOYSA-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

No synonyms found for this compound

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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	integrin beta subunit	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
Schistosoma japonicum	Integrin beta-PS precursor, 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
Schistosoma japonicum	ko:K06464 integrin beta 2, putative	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 multilocularis	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
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Echinococcus granulosus	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Schistosoma mansoni	purine nucleoside phosphorylase	0.0322	0.0482	0.0482
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0322	0.0482	0.0482
Trypanosoma brucei	uridine phosphorylase	0.0322	0.0482	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Echinococcus granulosus	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0322	0.0482	0.5
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0322	0.0482	0.5
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0322	0.0482	0.0482
Mycobacterium leprae	probable uridine phosphorylase	0.2288	1	1
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0322	0.0482	0.0209
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Treponema pallidum	uridine phosphorylase (udp)	0.0322	0.0482	0.5
Entamoeba histolytica	hypothetical protein	0.0322	0.0482	0.5
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0322	0.0482	0.5
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0322	0.0482	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0322	0.0482	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0322	0.0482	0.5
Toxoplasma gondii	phosphorylase family protein	0.0322	0.0482	0.5
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0322	0.0482	0.5
Toxoplasma gondii	phosphorylase family protein	0.0322	0.0482	0.5
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0322	0.0482	0.0482
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0322	0.0482	0.5
Schistosoma mansoni	uridine phosphorylase	0.2288	1	1
Leishmania major	nucleoside phosphorylase-like protein	0.0322	0.0482	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Chlamydia trachomatis	AMP nucleosidase	0.0322	0.0482	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Mycobacterium tuberculosis	Hypothetical protein	0.0322	0.0482	0.5
Giardia lamblia	UPL-1	0.0322	0.0482	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0322	0.0482	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0322	0.0482	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0322	0.0482	0.5
Loa Loa (eye worm)	integrin beta-2	0.0378	0.0753	0.0285
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0322	0.0482	0.5
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Leishmania major	methylthioadenosine phosphorylase, putative	0.0322	0.0482	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Loa Loa (eye worm)	uridine phosphorylase	0.2288	1	1
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.0753	0.0285
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0322	0.0482	0.5
Echinococcus multilocularis	uridine phosphorylase 1	0.2288	1	1
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0322	0.0482	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0322	0.0482	0.5
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Echinococcus granulosus	uridine phosphorylase 1	0.2288	1	1
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0322	0.0482	0.5
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0322	0.0482	0.5
Treponema pallidum	pfs protein (pfs)	0.0322	0.0482	0.5
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0322	0.0482	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Schistosoma mansoni	purine nucleoside phosphorylase	0.0322	0.0482	0.0482
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0322	0.0482	0.0209
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0322	0.0482	0.0209
Trichomonas vaginalis	conserved hypothetical protein	0.0322	0.0482	0.5
Schistosoma mansoni	uridine phosphorylase	0.2288	1	1
Plasmodium falciparum	purine nucleoside phosphorylase	0.0322	0.0482	0.5
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0322	0.0482	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 nM	Inhibition of VLA-4 receptor expressed in CHO cells	ChEMBL.	15582407
IC50 (binding)	= 10 nM	Inhibition of VLA-4 receptor expressed in CHO cells	ChEMBL.	15582407

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

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 321313