TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 547.789 | Formula: C31H49NO5S
H donors: 2 H acceptors: 5 LogP: 7.33 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: CCCSC(=O)[C@@H]1CCC[C@H]1[C@@H]1C/C=C/C=C(/C#N)\[C@H](O)[C@@H](C)C[C@@H](C[C@@H](C[C@@H]([C@H](CC(=O)O1)O)C)C)C
InChi: 1S/C31H49NO5S/c1-6-14-38-31(36)26-12-9-11-25(26)28-13-8-7-10-24(19-32)30(35)23(5)17-21(3)15-20(2)16-22(4)27(33)18-29(34)37-28/h7-8,10,20-23,25-28,30,33,35H,6,9,11-18H2,1-5H3/b8-7+,24-10-/t20-,21+,22-,23-,25+,26+,27-,28-,30+/m0/s1
InChiKey: BSYFOZJMVYISHK-OZUMBJIGSA-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
Entamoeba histolytica	protein kinase domain containing protein	0.0011727	0.00022342	0.000716901
Giardia lamblia	Kinase, STE STE20	0.0275856	0.212877	0.5
Trichomonas vaginalis	STE family protein kinase	0.0398535	0.311647	1
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.00126576	0.000972649	0.000752016
Echinococcus multilocularis	tyrosine protein kinase Srms	0.00126576	0.000972649	0.000752016
Trypanosoma brucei	Rab-like 5, small G protein	0.00567794	0.0364957	0.17057
Loa Loa (eye worm)	STE/STE20/YSK protein kinase	0.0398535	0.311647	0.312065
Entamoeba histolytica	serine/threonine-protein kinase 3, putative	0.0275856	0.212877	0.68307
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00126576	0.000972649	0.000752016
Trypanosoma brucei	STE20-like serine/threonine-protein kinase 1, putative	0.0275856	0.212877	1
Trypanosoma cruzi	Rab-like 5, small G protein	0.00567794	0.0364957	0.17057
Brugia malayi	STE20-like kinase MST	0.105321	0.838735	0.841512
Brugia malayi	hypothetical protein	0.00567794	0.0364957	0.035682
Echinococcus granulosus	tyrosine protein kinase shark	0.00126576	0.000972649	0.000749396
Echinococcus granulosus	tyrosine kinase	0.00126576	0.000972649	0.000749396
Echinococcus multilocularis	c src tyrosine kinase	0.00126576	0.000972649	0.000752016
Trichomonas vaginalis	conserved hypothetical protein	0.00567794	0.0364957	0.117106
Onchocerca volvulus		0.00567794	0.0364957	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00126576	0.000972649	0.000749396
Echinococcus multilocularis	serine threonine protein kinase	0.0398535	0.311647	0.312582
Plasmodium falciparum	ras-related protein Rab-5A	0.00567794	0.0364957	0.116472
Echinococcus multilocularis	GTP binding protein Parf	0.00567794	0.0364957	0.0364072
Trichomonas vaginalis	STE family protein kinase	0.0398535	0.311647	1
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.00126576	0.000972649	0.000752016
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.00126576	0.000972649	0.000749396
Trypanosoma cruzi	hypothetical protein, conserved	0.00567794	0.0364957	0.17057
Schistosoma mansoni	tyrosine kinase	0.00126576	0.000972649	0.00120752
Echinococcus granulosus	leucine rich repeat serine:threonine protein	0.125351	1	1
Loa Loa (eye worm)	hypothetical protein	0.00567794	0.0364957	0.035682
Brugia malayi	Protein kinase domain containing protein	0.124919	0.996517	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00126576	0.000972649	0.000752016
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.00126576	0.000972649	0.000752016
Toxoplasma gondii	calcium dependent protein kinase CDPK8	0.0011727	0.00022342	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.00567794	0.0364957	0.17057
Brugia malayi	RAB, member of RAS oncogene family-like 5	0.00567794	0.0364957	0.035682
Echinococcus granulosus	serine:threonine protein kinase 3	0.105321	0.838735	0.838699
Echinococcus multilocularis	leucine rich repeat serine:threonine protein	0.124919	0.996517	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.00126576	0.000972649	0.000749396
Echinococcus multilocularis	myosin iiia	0.0275856	0.212877	0.213445
Loa Loa (eye worm)	STE/STE20/MST protein kinase	0.105321	0.838735	0.841512
Echinococcus granulosus	tyrosine protein kinase Blk	0.00126576	0.000972649	0.000749396
Echinococcus granulosus	tyrosine protein kinase Src64B	0.00126576	0.000972649	0.000749396
Trypanosoma cruzi	hypothetical protein, conserved	0.00567794	0.0364957	0.17057
Entamoeba histolytica	serine/threonine protein kinase STE20, putative	0.0275856	0.212877	0.68307
Echinococcus multilocularis	rab protein 3	0.00567794	0.0364957	0.0364072
Schistosoma mansoni	tyrosine kinase	0.00126576	0.000972649	0.00120752
Leishmania major	hypothetical protein, conserved	0.00567794	0.0364957	0.17057
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.00126576	0.000972649	0.000752016
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.00126576	0.000972649	0.000749396
Plasmodium vivax	serine/threonine-specific protein kinase, putative	0.0398535	0.311647	1
Schistosoma mansoni	tyrosine kinase	0.00126576	0.000972649	0.00120752
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.00126576	0.000972649	0.00312099
Leishmania major	hypothetical protein, conserved	0.00567794	0.0364957	0.17057
Schistosoma mansoni	ste20-related kinase	0.0782386	0.620691	1
Schistosoma mansoni	tyrosine kinase	0.00126576	0.000972649	0.00120752
Entamoeba histolytica	protein kinase, putative	0.0398535	0.311647	1
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.00126576	0.000972649	0.000749396
Echinococcus granulosus	tyrosine protein kinase Lyn	0.00176891	0.00502355	0.0048012
Schistosoma mansoni	hypothetical protein	0.00567794	0.0364957	0.0584596
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.00126576	0.000972649	0.000749396
Entamoeba histolytica	hypothetical protein	0.00567794	0.0364957	0.117106
Echinococcus multilocularis	tyrosine protein kinase Blk	0.00126576	0.000972649	0.000752016
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.00126576	0.000972649	0.000752016
Echinococcus granulosus	tyrosine kinase	0.00126576	0.000972649	0.000749396
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.00126576	0.000972649	0.000749396
Trichomonas vaginalis	GTP binding protein rare7l, putative	0.00567794	0.0364957	0.117106
Echinococcus granulosus	serine threonine protein kinase	0.0398535	0.311647	0.311493
Echinococcus multilocularis	tyrosine protein kinase Abl	0.00126576	0.000972649	0.000752016
Echinococcus granulosus	GTP binding protein Parf	0.00567794	0.0364957	0.0362804
Trichomonas vaginalis	hypothetical protein	0.00567794	0.0364957	0.117106
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.00126576	0.000972649	0.00120752
Echinococcus granulosus	tyrosine protein kinase Srms	0.00126576	0.000972649	0.000749396
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00126576	0.000972649	0.000752016
Echinococcus granulosus	rab protein 3	0.00567794	0.0364957	0.0362804
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.00126576	0.000972649	0.000752016
Trichomonas vaginalis	STE family protein kinase	0.0275856	0.212877	0.68307
Loa Loa (eye worm)	hypothetical protein	0.00567794	0.0364957	0.035682
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00126576	0.000972649	0.000749396
Echinococcus granulosus	tyrosine protein kinase Src42A	0.00126576	0.000972649	0.000749396
Echinococcus granulosus	c src tyrosine kinase	0.00126576	0.000972649	0.000749396
Entamoeba histolytica	hypothetical protein	0.00567794	0.0364957	0.117106
Echinococcus granulosus	tyrosine protein kinase Fyn	0.00126576	0.000972649	0.000749396
Plasmodium falciparum	protein kinase, putative	0.0398535	0.311647	1
Echinococcus multilocularis	serine:threonine protein kinase 3	0.105321	0.838735	0.841631
Schistosoma mansoni	tyrosine kinase	0.00126576	0.000972649	0.00120752
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	0.0275856	0.212877	1
Brugia malayi	Ras-related protein ypt4	0.00567794	0.0364957	0.035682
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.00126576	0.000972649	0.000752016
Loa Loa (eye worm)	hypothetical protein	0.00567794	0.0364957	0.035682
Echinococcus multilocularis	tyrosine kinase	0.00126576	0.000972649	0.000752016
Leishmania major	protein kinase, putative	0.0275856	0.212877	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.00126576	0.000972649	0.000752016
Onchocerca volvulus	Mitochondrial Rho GTPase homolog	0.00567794	0.0364957	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.00126576	0.000972649	0.000752016
Trypanosoma cruzi	STE/STE20 serine/threonine-protein kinase, putative	0.0275856	0.212877	1
Echinococcus multilocularis	ras-related protein rab-5	0.00567794	0.0364957	0.0364072
Loa Loa (eye worm)	TKL/LRRK protein kinase	0.124919	0.996517	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.00126576	0.000972649	0.000752016
Echinococcus multilocularis	tyrosine protein kinase shark	0.00126576	0.000972649	0.000752016
Schistosoma mansoni	tyrosine kinase	0.00126576	0.000972649	0.00120752
Schistosoma mansoni	serine/threonine protein kinase	0.0398535	0.311647	0.501918

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 167 ng/ml	Antimalarial activity against Plasmodium falciparum K1 infected in human erythrocytes after 72 hrs by lactate dehydrogenase assay	ChEMBL.	23499502

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum		23499502

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: CHEMBL2349169

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1759591