TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.664 | Formula: C20H38O3SSi
H donors: 1 H acceptors: 2 LogP: 6.3 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCC1=C(O)C(SC1=O)(C)CCCCCCO[Si](C(C)(C)C)(C)C
InChi: 1S/C20H38O3SSi/c1-8-13-16-17(21)20(5,24-18(16)22)14-11-9-10-12-15-23-25(6,7)19(2,3)4/h21H,8-15H2,1-7H3
InChiKey: UOZNVAAVDGJTLI-UHFFFAOYSA-N

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

No curated genes were found associated with this compound

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
Onchocerca volvulus		0.071	0.8146	0.8302
Plasmodium falciparum	cysteine repeat modular protein 1	0.0504	0.5576	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0013	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0013	0.0014
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0013	0.0014
Onchocerca volvulus		0.0057	0.0013	0.0014
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0013	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0013	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0969	0.0987
Echinococcus granulosus	tissue type plasminogen activator	0.0504	0.5576	1
Onchocerca volvulus		0.0057	0.0013	0.0014
Onchocerca volvulus		0.0504	0.5576	0.5683
Onchocerca volvulus		0.0057	0.0013	0.0014
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014
Onchocerca volvulus		0.0134	0.0969	0.0987
Onchocerca volvulus		0.0844	0.9812	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0013	0.0014
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014
Onchocerca volvulus		0.0057	0.0013	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0969	0.0987
Brugia malayi	Trypsin family protein	0.0134	0.0969	0.0987
Onchocerca volvulus		0.0057	0.0013	0.0014
Onchocerca volvulus		0.0134	0.0969	0.0987
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0969	0.0987
Onchocerca volvulus		0.0057	0.0013	0.0014
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014
Brugia malayi	hypothetical protein	0.0134	0.0969	0.0987
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0013	0.0014
Brugia malayi	Trypsin family protein	0.0134	0.0969	0.0987
Loa Loa (eye worm)	hypothetical protein	0.0504	0.5576	0.5683
Brugia malayi	Kringle domain containing protein	0.0504	0.5576	0.5683
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014
Brugia malayi	Trypsin-like protease protein 5	0.0134	0.0969	0.0987
Loa Loa (eye worm)	hypothetical protein	0.0844	0.9812	1
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014
Leishmania major	hypothetical protein, conserved	0.0504	0.5576	0.5
Loa Loa (eye worm)	hypothetical protein	0.0844	0.9812	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0013	0.0014
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0504	0.5576	0.5
Loa Loa (eye worm)	TK/ROR protein kinase	0.0504	0.5576	0.5683
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0013	0.0014
Brugia malayi	Protein kinase domain containing protein	0.0504	0.5576	0.5683
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0969	0.0987
Onchocerca volvulus		0.0057	0.0013	0.0014
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0844	0.9812	0.9791
Loa Loa (eye worm)	trypsin family protein	0.0134	0.0969	0.0987
Onchocerca volvulus		0.0134	0.0969	0.0987
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0013	0.0014
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0013	0.0014
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0969	0.0987
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0134	0.0969	0.0987
Brugia malayi	Trypsin family protein	0.0134	0.0969	0.0987
Brugia malayi	Trypsin family protein	0.0844	0.9812	1
Onchocerca volvulus		0.0057	0.0013	0.0014
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0141	0.1064	0.0106
Onchocerca volvulus		0.0057	0.0013	0.0014
Onchocerca volvulus		0.0057	0.0013	0.0014
Onchocerca volvulus		0.0134	0.0969	0.0987
Toxoplasma gondii	kringle domain-containing protein	0.0504	0.5576	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0504	0.5576	0.5
Echinococcus multilocularis	tissue type plasminogen activator	0.0504	0.5576	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0013	0.0014
Schistosoma mansoni	hypothetical protein	0.0504	0.5576	0.5101
Onchocerca volvulus		0.0134	0.0969	0.0987
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014
Mycobacterium ulcerans	hypothetical protein	0.0134	0.0969	0.5
Onchocerca volvulus		0.0057	0.0013	0.0014
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014
Brugia malayi	PAN domain containing protein	0.0057	0.0013	0.0014

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1 uM	Inhibitory concentration against amastigotes of Leishmania donovani strain MHOM/ET/67/L82 upon incubation at 37 degrees C for 2 hours using alamar blue	ChEMBL.	16161997
IC50 (functional)	= 1 uM	Inhibitory concentration against amastigotes of Leishmania donovani strain MHOM/ET/67/L82 upon incubation at 37 degrees C for 2 hours using alamar blue	ChEMBL.	16161997
IC50 (functional)	= 2 uM	Inhibitory concentration against Trypanosoma brucei rhodesiense STIB 900 upon incubation at 37 degrees C in 5% CO2 for 72 hours	ChEMBL.	16161997
IC50 (functional)	= 2 uM	Inhibitory concentration against Trypanosoma brucei rhodesiense STIB 900 upon incubation at 37 degrees C in 5% CO2 for 72 hours	ChEMBL.	16161997
IC50 (functional)	= 37 uM	In vitro inhibitory concentration against erythrocytic stages of chloroquine and pyrimethamine resistant K1 strain of Plasmodium falciparum	ChEMBL.	16161997
IC50 (functional)	= 37 uM	In vitro inhibitory concentration against erythrocytic stages of chloroquine and pyrimethamine resistant K1 strain of Plasmodium falciparum	ChEMBL.	16161997
IC50 (functional)	= 150 uM	Inhibitory concentration against Trypanosoma cruzi [Tulahuen strain C2C4] in rat skeletal myoblasts upon incubation at 37 degrees C for 4 days in 5% CO2	ChEMBL.	16161997
IC50 (functional)	= 150 uM	Inhibitory concentration against Trypanosoma cruzi [Tulahuen strain C2C4] in rat skeletal myoblasts upon incubation at 37 degrees C for 4 days in 5% CO2	ChEMBL.	16161997
Inhibition (binding)	%	Percent inhibition of recombinant Plasmodium falciparum Beta-Ketoacyl-acyl carrier protein synthase III activity (MBP-pfKASIII) expressed in E. coli cells using [1-14C]-acetyl-CoA as radioligand upon incubation at 37 degrees C for 15 minutes with compound dissloved in 2% DMSO at 10 uM; NA = no activity	ChEMBL.	16161997
Inhibition (binding)	NA 0 %	Percent inhibition of recombinant Plasmodium falciparum Beta-Ketoacyl-acyl carrier protein synthase III activity (MBP-pfKASIII) expressed in E. coli cells using [1-14C]-acetyl-CoA as radioligand upon incubation at 37 degrees C for 15 minutes with compound dissloved in 2% DMSO at 10 uM; NA = no activity	ChEMBL.	16161997

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma brucei gambiense		16161997
Leishmania donovani	ChEMBL23	16161997

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: CHEMBL371411

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 342020