TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 624.635 | Formula: C32H36N2O11
H donors: 8 H acceptors: 9 LogP: 0.78 Rotable bonds: 15
Rule of 5 violations (Lipinski): 3
SMILES: OCC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@@H]([C@@H](CNC(=O)Cc1ccc(cc1)c1ccc(cc1)O)O)O)(OCc1ccccc1)C(=O)O
InChi: 1S/C32H36N2O11/c35-17-27(40)34-28-24(37)15-32(31(42)43,44-18-20-4-2-1-3-5-20)45-30(28)29(41)25(38)16-33-26(39)14-19-6-8-21(9-7-19)22-10-12-23(36)13-11-22/h1-13,24-25,28-30,35-38,41H,14-18H2,(H,33,39)(H,34,40)(H,42,43)/t24-,25+,28+,29+,30+,32+/m0/s1
InChiKey: OYVPUTMZTUBFKJ-OVRIQYAISA-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
Mus musculus	CD22 antigen	Starlite/ChEMBL	References
Homo sapiens	CD22 molecule	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
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.0015	0.0333
Toxoplasma gondii	ubiquitin-conjugating enzyme subfamily protein	0.0045	0.0055	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0045	0.0055	0.1226
Entamoeba histolytica	fatty acid elongase, putative	0.0089	0.0746	1
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0687	1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0018	0.0169
Plasmodium vivax	ubiquitin-conjugating enzyme E2 N, putative	0.0045	0.0055	0.0037
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0018	0.0076
Entamoeba histolytica	fatty acid elongase, putative	0.0089	0.0746	1
Onchocerca volvulus		0.0042	0.0018	0.5
Trypanosoma brucei	ubiquitin-protein ligase, putative	0.0045	0.0055	1
Leishmania major	ubiquitin-conjugating enzyme e2, putative	0.0045	0.0055	1
Loa Loa (eye worm)	ubiquitin conjugating enzyme protein 13	0.0045	0.0055	0.1226
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.0015	0.0138
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0687	1	0.5
Echinococcus granulosus	geminin	0.0197	0.2413	1
Brugia malayi	beta-lactamase	0.0042	0.0018	0.0169
Echinococcus granulosus	ubiquitin conjugating enzyme E2 N	0.0045	0.0055	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0018	0.0408
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0018	0.0408
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0018	0.0408
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0018	0.0408
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0045	0.0055	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.027	0.3537	0.3525
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0018	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0018	0.0408
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0018	0.0408
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0018	0.0408
Brugia malayi	beta-lactamase family protein	0.0042	0.0018	0.0169
Trichomonas vaginalis	ubiquitin-conjugating enzyme E2, putative	0.0045	0.0055	1
Onchocerca volvulus		0.0042	0.0018	0.5
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0045	0.0055	1
Echinococcus multilocularis	geminin	0.0197	0.2413	1
Entamoeba histolytica	fatty acid elongase, putative	0.0089	0.0746	1
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0687	1	1
Brugia malayi	Ubiquitin conjugating enzyme protein 13	0.0045	0.0055	0.0507
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0264	0.5899
Echinococcus granulosus	jumonji domain containing protein	0.0047	0.0095	0.0394
Brugia malayi	beta-lactamase family protein	0.0042	0.0018	0.0169
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0042	0.0015	0.0333
Echinococcus multilocularis	ubiquitin conjugating enzyme E2 N	0.0045	0.0055	0.0228
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0687	1	1
Schistosoma mansoni	hypothetical protein	0.0197	0.2413	1
Schistosoma mansoni	ubiquitin conjugating enzyme 13	0.0045	0.0055	0.0228
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.0448	1
Entamoeba histolytica	fatty acid elongase, putative	0.0089	0.0746	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0111	0.1083	0.4487
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0687	1	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0042	0.0015	0.0138
Brugia malayi	jmjC domain containing protein	0.0111	0.1083	1
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0018	0.5
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0018	0.0408
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0687	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0018	0.0076
Echinococcus multilocularis	jumonji domain containing protein	0.0047	0.0095	0.0394
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0018	0.5
Brugia malayi	hypothetical protein	0.0068	0.0425	0.3929
Schistosoma mansoni	hypothetical protein	0.0197	0.2413	1
Brugia malayi	ubiquitin conjugating enzyme protein 13	0.0045	0.0055	0.0507
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0687	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0088	0.073	0.3024
Entamoeba histolytica	fatty acid elongase, putative	0.0089	0.0746	1
Trypanosoma cruzi	ubiquitin-conjugating enzyme E2, putative	0.0045	0.0055	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0018	0.0076
Onchocerca volvulus		0.0042	0.0018	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0111	0.1083	0.4487

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.1 uM	Antagonist activity at mouse CD22 after 1 hr by competitive ELISA	ChEMBL.	21349726
IC50 (functional)	= 0.13 uM	Antagonist activity at human CD22 after 1 hr by competitive ELISA	ChEMBL.	21349726
IC50 (binding)	= 171 uM	Inhibition of human MAG after 1 hr by competitive ELISA	ChEMBL.	21349726
Ratio IC50 (binding)	= 38.4	Ratio of IC50 for 9-(4'-hydroxy-4-biphenyl)acetamido-9-deoxy-Neu5Gca2-6GalOMP to IC50 for compound at mouse CD22	ChEMBL.	21349726

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: CHEMBL1684360

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 1502662