TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 904.131 | Formula: C40H75NNa2O14S2
H donors: 6 H acceptors: 10 LogP: 9.95 Rotable bonds: 38
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@@H]1O)OS(=O)(=O)[O-])O.[Na+].[Na+]
InChi: 1S/C40H77NO14S2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)33(41-36(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-52-40-38(45)39(55-57(49,50)51)37(44)35(54-40)32-53-56(46,47)48;;/h27,29,33-35,37-40,42,44-45H,3-26,28,30-32H2,1-2H3,(H,41,43)(H,46,47,48)(H,49,50,51);;/q;2*+1/p-2/b29-27+;;/t33-,34+,35-,37+,38-,39-,40+;;/m0../s1
InChiKey: AFHATEUUZAGNQE-VPTZOFOHSA-L

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	selectin P (granule membrane protein 140kDa, antigen CD62)	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)	hypothetical protein	0.0187	0.0772	0.0772
Leishmania major	glycerol uptake protein, putative	0.0187	0.0772	0.5
Treponema pallidum	alginate O-acetylation protein (algI)	0.0187	0.0772	0.5
Entamoeba histolytica	hypothetical protein, conserved	0.0187	0.0772	0.5
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0187	0.0772	0.0772
Onchocerca volvulus		0.0187	0.0772	0.5
Trichomonas vaginalis	porcupine, putative	0.0187	0.0772	0.5
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.2167	1	1
Loa Loa (eye worm)	MBOAT family protein	0.2167	1	1
Echinococcus granulosus	zinc finger protein	0.198	0.913	0.9057
Entamoeba histolytica	vacuolar protein sorting 26	0.0187	0.0772	0.5
Schistosoma mansoni	zinc finger protein	0.2167	1	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0187	0.0772	0.5
Loa Loa (eye worm)	hhat protein	0.0187	0.0772	0.0772
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0772	0.0772
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0772	0.0772
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0187	0.0772	0.5
Trypanosoma cruzi	GUP1, putative	0.0187	0.0772	0.5
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0187	0.0772	0.5
Leishmania major	glycerol uptake protein, putative	0.0187	0.0772	0.5
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.2167	1	1
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0187	0.0772	0.5
Loa Loa (eye worm)	hhat protein	0.0187	0.0772	0.0772
Trichomonas vaginalis	conserved hypothetical protein	0.0187	0.0772	0.5
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0187	0.0772	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0187	0.0772	0.5
Trypanosoma cruzi	glycerol uptake protein, putative	0.0187	0.0772	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0187	0.0772	0.0772
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0187	0.0772	0.5
Echinococcus multilocularis	zinc finger protein	0.198	0.913	0.9057
Trypanosoma cruzi	glycerol uptake protein, putative	0.0187	0.0772	0.5
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0187	0.0772	0.0772
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0187	0.0772	0.5
Trypanosoma cruzi	GUP1, putative	0.0187	0.0772	0.5
Toxoplasma gondii	hypothetical protein	0.0187	0.0772	0.5
Leishmania major	hypothetical protein, conserved	0.0187	0.0772	0.5
Loa Loa (eye worm)	MBOAT family protein	0.0187	0.0772	0.0772
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0187	0.0772	0.5
Leishmania major	glycerol uptake protein, putative	0.0187	0.0772	0.5
Leishmania major	glycerol uptake protein, putative	0.0187	0.0772	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0187	0.0772	0.5
Trypanosoma brucei	glycerol uptake protein, putative	0.0187	0.0772	0.5
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0187	0.0772	0.5
Loa Loa (eye worm)	hypothetical protein	0.0187	0.0772	0.0772
Leishmania major	glycerol uptake protein, putative	0.0187	0.0772	0.5
Entamoeba histolytica	hypothetical protein	0.0187	0.0772	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0187	0.0772	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.4 uM	In vitro inhibitory concentration against Selectin P in a cell-free binding assay	ChEMBL.	9379443

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: CHEMBL3215361

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 1864361