TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 593.386 | Formula: C25H27Cl2N2NaO9
H donors: 5 H acceptors: 7 LogP: 2.13 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H]([C@@H](CNC(=O)c1ccc(c(c1)Cl)Cl)O)O)(OCc1ccccc1)C(=O)[O-].[Na+]
InChi: 1S/C25H28Cl2N2O9.Na/c1-13(30)29-20-18(31)10-25(24(35)36,37-12-14-5-3-2-4-6-14)38-22(20)21(33)19(32)11-28-23(34)15-7-8-16(26)17(27)9-15;/h2-9,18-22,31-33H,10-12H2,1H3,(H,28,34)(H,29,30)(H,35,36);/q;+1/p-1/t18-,19+,20+,21-,22+,25+;/m0./s1
InChiKey: GBJFVCCUQHEIER-PPJYUMFQSA-M

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
Mus musculus	myelin-associated glycoprotein	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	cathepsin F (C01 family)	0.0192	1	1
Giardia lamblia	Cysteine protease	0.0035	0	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0192	1	1
Brugia malayi	Cathepsin L-like precursor	0.0192	1	1
Echinococcus granulosus	cathepsin L	0.0099	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Plasmodium vivax	vivapain-1	0.0099	0.4054	0.4054
Giardia lamblia	Cathepsin B precursor	0.0035	0	0.5
Brugia malayi	Cathepsin L-like precursor	0.0128	0.5946	0.5946
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0035	0	0.5
Schistosoma mansoni	cathepsin s	0.0063	0.1791	0.1791
Brugia malayi	Cathepsin L-like precursor	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0192	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0192	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0192	1	1
Leishmania major	cathepsin L-like protease	0.0192	1	1
Onchocerca volvulus		0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Leishmania major	cathepsin L-like protease	0.0192	1	1
Giardia lamblia	Cathepsin L precursor	0.0035	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0128	0.5946	0.5946
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Plasmodium vivax	vivapain-3	0.0099	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0192	1	1
Brugia malayi	Cathepsin L-like precursor	0.0063	0.1791	0.1791
Entamoeba histolytica	cysteine proteinase, putative	0.0099	0.4054	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0192	1	1
Loa Loa (eye worm)	hypothetical protein	0.0192	1	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1791	0.1791
Trypanosoma cruzi	cysteine peptidase, putative	0.0099	0.4054	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Giardia lamblia	Cathepsin B precursor	0.0035	0	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0035	0	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0099	0.4054	0.4054
Echinococcus multilocularis	cysteine protease	0.0192	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0063	0.1791	0.1791
Trypanosoma cruzi	cysteine peptidase, putative	0.0063	0.1791	0.1791
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.5946	0.5946
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0192	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0192	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0192	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.5946	0.5946
Leishmania major	cysteine peptidase A (CPA)	0.0192	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0192	1	1
Brugia malayi	cathepsin L-like precursor	0.0128	0.5946	0.5946
Loa Loa (eye worm)	hypothetical protein	0.0128	0.5946	0.5946
Toxoplasma gondii	cathepsin CPL	0.0192	1	1
Plasmodium vivax	unspecified product	0.0063	0.1791	0.1791
Giardia lamblia	Cathepsin L precursor	0.0035	0	0.5
Leishmania major	cathepsin L-like protease	0.0192	1	1
Loa Loa (eye worm)	fibroinase	0.0192	1	1
Brugia malayi	Cathepsin L-like precursor	0.0192	1	1
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Onchocerca volvulus		0.0192	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0099	0.4054	0.4054
Onchocerca volvulus		0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.5946	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.4054	0.4054
Giardia lamblia	Encystation-specific protease	0.0035	0	0.5
Giardia lamblia	Cysteine protease	0.0035	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Leishmania major	cathepsin L-like protease	0.0192	1	1
Echinococcus granulosus	cathepsin l1	0.0128	0.5946	0.5946
Giardia lamblia	Cathepsin B precursor	0.0035	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0128	0.5946	0.5946
Brugia malayi	Papain family cysteine protease containing protein	0.0192	1	1
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0099	0.4054	0.4054
Giardia lamblia	Cysteine protease	0.0035	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1791	0.1791
Echinococcus multilocularis	cathepsin L cysteine protease	0.0192	1	1
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Brugia malayi	Cathepsin L-like precursor	0.0128	0.5946	0.5946
Giardia lamblia	Cathepsin L-like protease	0.0035	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0192	1	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1791	0.1791
Loa Loa (eye worm)	ctsf protein	0.0192	1	1
Loa Loa (eye worm)	cysteine protease	0.0192	1	1
Echinococcus granulosus	cysteine protease	0.0099	0.4054	0.4054
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Brugia malayi	Cathepsin L-like precursor	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0063	0.1791	0.1791
Entamoeba histolytica	cysteine proteinase, putative	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0192	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0128	0.5946	0.5946
Giardia lamblia	Cathepsin B-like cysteine proteinase 3 precursor	0.0035	0	0.5
Onchocerca volvulus		0.0192	1	1
Onchocerca volvulus		0.0128	0.5946	0.5946
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0128	0.5946	0.5946
Entamoeba histolytica	cysteine proteinase, putative	0.0099	0.4054	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0192	1	1
Giardia lamblia	Hypothetical protein	0.0035	0	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0192	1	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0035	0	0.5
Giardia lamblia	Cathepsin L precursor	0.0035	0	0.5
Leishmania major	cathepsin L-like protease	0.0192	1	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0063	0.1791	0.1791
Onchocerca volvulus	Cathepsin F homolog	0.0192	1	1
Giardia lamblia	Cathepsin L precursor	0.0035	0	0.5
Giardia lamblia	Hypothetical protein	0.0035	0	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0192	1	1
Giardia lamblia	Cathepsin B precursor	0.0035	0	0.5
Giardia lamblia	Cathepsin L-like protease	0.0035	0	0.5
Plasmodium vivax	vivapain-2	0.0192	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0192	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0099	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0192	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0099	0.4054	0.4054
Echinococcus multilocularis	cysteine protease	0.0192	1	1
Giardia lamblia	Cathepsin B precursor	0.0035	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Onchocerca volvulus		0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Onchocerca volvulus		0.0192	1	1
Echinococcus granulosus	cathepsin l1	0.0192	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0192	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0099	0.4054	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Brugia malayi	Papain family cysteine protease containing protein	0.0099	0.4054	0.4054
Leishmania major	cathepsin L-like protease	0.0192	1	1
Leishmania major	cathepsin L-like protease	0.0192	1	1
Leishmania major	cathepsin L-like protease	0.0192	1	1
Echinococcus multilocularis	cathepsin L	0.0099	0.4054	0.4054
Entamoeba histolytica	cysteine proteinase 2	0.0099	0.4054	0.4054
Giardia lamblia	Cathepsin L precursor	0.0035	0	0.5
Trypanosoma cruzi	cysteine proteinase, putative	0.0099	0.4054	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0099	0.4054	0.4054
Giardia lamblia	Cysteine protease	0.0035	0	0.5
Onchocerca volvulus		0.0192	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0192	1	1
Brugia malayi	Cathepsin L-like precursor	0.0192	1	1
Giardia lamblia	Cathepsin L precursor	0.0035	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Giardia lamblia	Cathepsin B precursor	0.0035	0	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0128	0.5946	0.5946
Entamoeba histolytica	cysteine proteinase, putative	0.0099	0.4054	0.4054
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0099	0.4054	0.4054
Plasmodium vivax	vivapain-2	0.0192	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0192	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0192	1	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0099	0.4054	0.4054
Trypanosoma cruzi	cysteine protease, putative	0.0099	0.4054	0.4054
Giardia lamblia	Cathepsin B precursor	0.0035	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0192	1	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0099	0.4054	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.4054	0.4054
Plasmodium vivax	unspecified product	0.0099	0.4054	0.4054
Giardia lamblia	Cathepsin B precursor	0.0035	0	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0192	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0063	0.1791	0.1791
Entamoeba histolytica	cysteine protease, putative	0.0099	0.4054	0.4054
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0192	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0099	0.4054	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0099	0.4054	0.4054
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0192	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 690	Inhibition of MAG N-terminal three domains expressed in CHO cells relative to Gal-beta(1-3)-GalNAc-OSE	ChEMBL.	17507233
Activity (binding)	= 690	Inhibition of MAG N-terminal three domains expressed in CHO cells relative to Gal-beta(1-3)-GalNAc-OSE	ChEMBL.	17507233
Kd (binding)	= 19.2 uM	Binding affinity to mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by SPR analysis	ChEMBL.	20095613
Ratio (binding)	= 1.61	Inhibition of mouse MAGd1-3Fc expressed in CHO-Lec 3.2.8.1 cells by hepten inhibition assay relative to sodium-(2R,4S,5R,6R)-5-acetamido-2-(benzyloxy)-6-((1S,2R)-3-(4-chlorobenzamido)-1,2-dihydroxypropyl)-4-hydroxytetrahydro-2H-pyran-2-carboxylate	ChEMBL.	20095613

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: CHEMBL394182

Bibliographic References

2 literature references were 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 451934