TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 659.534 | Formula: C31H28Cl2N2O8S
H donors: 4 H acceptors: 7 LogP: 5.68 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1c(Cl)cccc1Cl)NS(=O)(=O)c1ccc2c(c1)cccc2
InChi: 1S/C31H28Cl2N2O8S/c32-25-6-3-7-26(33)24(25)18-43-22-11-8-19(9-12-22)16-28(31(39)40)34-30(38)27(14-15-29(36)37)35-44(41,42)23-13-10-20-4-1-2-5-21(20)17-23/h1-13,17,27-28,35H,14-16,18H2,(H,34,38)(H,36,37)(H,39,40)/t27-,28-/m0/s1
InChiKey: SJHWRZBMMCDJDX-NSOVKSMOSA-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
Loa Loa (eye worm)	integrin beta-2	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
Schistosoma japonicum	ko:K06464 integrin beta 2, 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 mansoni	integrin beta subunit	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
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
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Giardia lamblia	Aldose reductase	0.0407	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0407	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Entamoeba histolytica	aldose reductase, putative	0.0407	1	1
Giardia lamblia	Aldose reductase	0.0407	1	0.5
Onchocerca volvulus		0.0407	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0407	1	1
Echinococcus granulosus	aldo keto reductase	0.0407	1	1
Echinococcus granulosus	aldo keto reductase	0.0407	1	1
Echinococcus granulosus	hypothetical protein	0.0407	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0407	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0407	1	1
Loa Loa (eye worm)	oxidoreductase	0.0407	1	1
Schistosoma mansoni	pol-related	0.0407	1	1
Entamoeba histolytica	aldose reductase, putative	0.0407	1	1
Echinococcus granulosus	aldo keto reductase	0.0407	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase	0.0407	1	1
Loa Loa (eye worm)	integrin beta-2	0.0378	0.8991	0.8991
Schistosoma mansoni	aldo-keto reductase	0.0407	1	1
Loa Loa (eye worm)	oxidoreductase	0.0407	1	1
Plasmodium vivax	aldehyde reductase, putative	0.0118	0	0.5
Onchocerca volvulus		0.0407	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0407	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0407	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Echinococcus granulosus	aldehyde reductase	0.0289	0.5922	0.5922
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0407	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0407	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0407	1	1
Trypanosoma brucei	prostaglandin f synthase	0.0407	1	1
Schistosoma mansoni	aldo-keto reductase	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Leishmania major	prostaglandin f synthase, putative	0.0407	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0407	1	1
Onchocerca volvulus		0.0407	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0407	1	1
Loa Loa (eye worm)	oxidoreductase	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0407	1	1
Echinococcus granulosus	integrin beta 2	0.028	0.5603	0.5603
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0407	1	1
Loa Loa (eye worm)	oxidoreductase	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0118	0	0.5
Echinococcus multilocularis	integrin beta 2	0.028	0.5603	0.5603
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0407	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0289	0.5922	0.5922
Trypanosoma cruzi	aldo-keto reductase	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Onchocerca volvulus		0.0407	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0118	0	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0407	1	1
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.8991	0.8991
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0407	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Onchocerca volvulus		0.0407	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Onchocerca volvulus		0.0407	1	1
Entamoeba histolytica	aldose reductase, putative	0.0407	1	1
Leishmania major	aldo-keto reductase-like protein	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0407	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.0118	0	0.5
Mycobacterium ulcerans	oxidoreductase	0.0407	1	1
Toxoplasma gondii	aldose reductase, putative	0.0407	1	1
Loa Loa (eye worm)	oxidoreductase	0.0407	1	1
Echinococcus multilocularis	aldo keto reductase	0.0407	1	1
Schistosoma mansoni	integrin beta subunit	0.0223	0.3618	0.3618
Echinococcus multilocularis	aldehyde reductase	0.0289	0.5922	0.5922
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0407	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0407	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0407	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	0 nM	Inhibition of CS-1 fragment binding to Very late antigen 4 expressed in Ramos cells in 10% fetal bovine serum(FBS)(Not determined)	ChEMBL.	14552799
IC50 (binding)	= 2 nM	Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells	ChEMBL.	14552799
IC50 (binding)	= 2 nM	Inhibition of CS-1 fragment binding to Very late antigen 4 (VLA-4) expressed in Ramos cells	ChEMBL.	14552799

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 221614