TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 497.671 | Formula: C23H35N3O5S2
H donors: 3 H acceptors: 5 LogP: 1.8 Rotable bonds: 13
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)C)CSSCCNC(=O)C12CC3CC(C2)CC(C1)C3
InChi: 1S/C23H35N3O5S2/c1-14(27)26-5-2-3-19(26)20(28)25-18(21(29)30)13-33-32-6-4-24-22(31)23-10-15-7-16(11-23)9-17(8-15)12-23/h15-19H,2-13H2,1H3,(H,24,31)(H,25,28)(H,29,30)/t15?,16?,17?,18-,19-,23?/m0/s1
InChiKey: BVOAMFIVKMJTTG-UGUVSMLOSA-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	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
Echinococcus multilocularis	integrin beta 2	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
Loa Loa (eye worm)	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
Echinococcus granulosus	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

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
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0271	0.0444	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1037	0.7504	0.7389
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.1308	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0271	0.0444	0.5
Toxoplasma gondii	phosphorylase family protein	0.0271	0.0444	0.5
Schistosoma mansoni	purine nucleoside phosphorylase	0.1308	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0271	0.0444	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1308	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.1308	1	1
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.1308	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.1308	1	1
Leishmania major	methylthioadenosine phosphorylase, putative	0.0271	0.0444	0.5
Schistosoma mansoni	uridine phosphorylase	0.0271	0.0444	0.0444
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0271	0.0444	0.5
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0271	0.0444	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.1308	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0271	0.0444	0.5
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1308	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1308	1	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0271	0.0444	0.5
Leishmania major	nucleoside phosphorylase-like protein	0.0271	0.0444	0.5
Toxoplasma gondii	phosphorylase family protein	0.0271	0.0444	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.1308	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1308	1	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0271	0.0444	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.1308	1	1
Entamoeba histolytica	hypothetical protein	0.0271	0.0444	0.5
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0271	0.0444	0.0444
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.1308	1	1
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.1037	0.7504	0.7389
Plasmodium falciparum	purine nucleoside phosphorylase	0.0271	0.0444	0.5
Treponema pallidum	uridine phosphorylase (udp)	0.0271	0.0444	0.5
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.1308	1	0.5
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0271	0.0444	0.5
Loa Loa (eye worm)	hypothetical protein	0.1037	0.7504	1
Echinococcus granulosus	integrin beta 2	0.028	0.0529	0.0089
Schistosoma mansoni	uridine phosphorylase	0.0271	0.0444	0.0444
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1308	1	1
Treponema pallidum	pfs protein (pfs)	0.0271	0.0444	0.5
Schistosoma mansoni	purine nucleoside phosphorylase	0.1308	1	1
Trypanosoma brucei	uridine phosphorylase	0.0271	0.0444	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.1308	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0271	0.0444	0.0444
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0271	0.0444	0.5
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.1432	0.1034
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0271	0.0444	0.5
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.1308	1	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0271	0.0444	0.0444
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1308	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.1037	0.7504	0.7389
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.1308	1	1
Loa Loa (eye worm)	integrin beta-2	0.0378	0.1432	0.14
Echinococcus multilocularis	integrin beta 2	0.028	0.0529	0.0089
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0271	0.0444	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.1308	1	1
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0271	0.0444	0.5
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0271	0.0444	0.5
Chlamydia trachomatis	AMP nucleosidase	0.0271	0.0444	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.1308	1	1
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0271	0.0444	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2340 nM	Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells	ChEMBL.	10853676
IC50 (functional)	= 2340 nM	Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells	ChEMBL.	10853676

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.

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Detailed information for compound 311370