TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 752.956 | Formula: C41H56N2O9S
H donors: 2 H acceptors: 4 LogP: 6.77 Rotable bonds: 16
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@@H](C(=O)N[C@H](/C=C/S(=O)(=O)C)CCc1ccccc1)NC(=O)c1ccc(cc1)CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)C
InChi: 1S/C41H56N2O9S/c1-26(2)24-35(37(45)42-32(21-23-53(6,46)47)18-15-29-10-8-7-9-11-29)43-36(44)31-16-13-30(14-17-31)25-48-38-28(4)34-19-12-27(3)33-20-22-40(5)50-39(49-38)41(33,34)52-51-40/h7-11,13-14,16-17,21,23,26-28,32-35,38-39H,12,15,18-20,22,24-25H2,1-6H3,(H,42,45)(H,43,44)/b23-21+/t27-,28-,32+,33+,34+,35+,38+,39-,40-,41-/m1/s1
InChiKey: UMUVMCKZUALSEQ-DKDCZLABSA-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

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
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Onchocerca volvulus		0.0026	0.0496	0.0496
Brugia malayi	Pre-SET motif family protein	0.003	0.0665	0.0764
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0496	0.057
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.2037	0.5
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.2037	0.295
Brugia malayi	Peroxidasin	0.00259152	1	1
Onchocerca volvulus		0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Brugia malayi	Animal haem peroxidase family protein	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Schistosoma mansoni	alpha glucosidase	0.0036	0.0949	0.1374
Onchocerca volvulus		0.003	0.0665	0.0665
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0496	0.057
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.0949	0.1374
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.2037	0.5
Giardia lamblia	High cysteine protein	0.000837261	0	0.5
Schistosoma mansoni	peroxidasin	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Onchocerca volvulus	Peroxidase homolog	0.00259152	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0496	0.057
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Loa Loa (eye worm)	hypothetical protein	0.0081	0.2975	0.3419
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0949	0.5
Onchocerca volvulus		0.0065	0.2271	0.2271
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Onchocerca volvulus		0.0094	0.3568	0.3568
Onchocerca volvulus	Peroxidasin homolog	0.00259152	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0949	0.5
Schistosoma mansoni	jun-related protein	0.0067	0.2374	0.3438
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0665	0.0963
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0162	0.6665	0.7658
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Brugia malayi	hypothetical protein	0.0065	0.2271	0.2609
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0162	0.6665	0.9653
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.0949	0.1374
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0162	0.6665	0.7658
Echinococcus multilocularis	peroxidasin	0.0026	0.0496	0.0718
Onchocerca volvulus	Chorion peroxidase homolog	0.00259152	1	1
Plasmodium vivax	SET domain protein, putative	0.003	0.0665	0.5
Echinococcus granulosus	peroxidasin	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.00259152	1	1
Echinococcus granulosus	geminin	0.0167	0.6905	1
Brugia malayi	Animal haem peroxidase family protein	0.00259152	1	1
Schistosoma mansoni	hypothetical protein	0.0067	0.2374	0.3438
Schistosoma mansoni	peroxidasin	0.0026	0.0496	0.0718
Echinococcus multilocularis	jun protein	0.0083	0.3078	0.4458
Echinococcus granulosus	peroxidasin	0.0026	0.0496	0.0718
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.0949	0.109
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0665	0.0963
Onchocerca volvulus		0.00259152	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0026	0.0496	0.057
Onchocerca volvulus		0.0026	0.0496	0.0496
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0207	0.8703	1
Brugia malayi	Animal haem peroxidase family protein	0.00259152	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0496	0.057
Onchocerca volvulus	Peroxidase homolog	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Loa Loa (eye worm)	animal heme peroxidase	0.00259152	1	1
Schistosoma mansoni	alpha-glucosidase	0.0139	0.5642	0.8171
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.2037	0.5
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.0949	0.109
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.2037	1
Onchocerca volvulus	Dual oxidase homolog	0.0026	0.0496	0.0496
Schistosoma mansoni	hypothetical protein	0.0051	0.1634	0.2367
Brugia malayi	hypothetical protein	0.0026	0.0496	0.057
Schistosoma mansoni	alpha-glucosidase	0.0139	0.5642	0.8171
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.2037	0.295
Brugia malayi	Blistered cuticle protein 3	0.0026	0.0496	0.057
Onchocerca volvulus	Peroxidase homolog	0.0026	0.0496	0.0496
Schistosoma mansoni	peroxidasin	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Brugia malayi	Peroxidasin	0.0026	0.0496	0.057
Trypanosoma brucei	glucosidase, putative	0.0036	0.0949	0.5
Brugia malayi	Animal haem peroxidase family protein	0.00259152	1	1
Brugia malayi	hypothetical protein	0.00259152	1	1
Brugia malayi	Animal haem peroxidase family protein	0.00259152	1	1
Brugia malayi	bZIP transcription factor family protein	0.0083	0.3078	0.3537
Trichomonas vaginalis	set domain proteins, putative	0.0235	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Onchocerca volvulus	Peroxidasin homolog	0.00259152	1	1
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0496	0.057
Schistosoma mansoni	peroxidasin	0.0026	0.0496	0.0718
Loa Loa (eye worm)	animal heme peroxidase	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.00259152	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.2037	0.295
Onchocerca volvulus		0.00259152	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0026	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Echinococcus multilocularis	geminin	0.0167	0.6905	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.0949	0.207
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0083	0.3078	0.4458
Onchocerca volvulus	Dual oxidase homolog	0.00259152	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0496	0.057
Toxoplasma gondii	EGF family domain-containing protein	0.000837261	0	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0615	0.0891
Echinococcus multilocularis	peroxidasin	0.00259152	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0665	0.0963
Onchocerca volvulus	Peroxidasin homolog	0.0026	0.0496	0.0496
Onchocerca volvulus	Chorion peroxidase homolog	0.0026	0.0496	0.0496
Loa Loa (eye worm)	hypothetical protein	0.003	0.0665	0.0764
Echinococcus granulosus	jun protein	0.0083	0.3078	0.4458
Schistosoma mansoni	hypothetical protein	0.0167	0.6905	1
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0496	0.057
Brugia malayi	Blistered cuticle protein 3	0.00259152	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.2037	0.295
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.2037	1
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0665	0.0963
Loa Loa (eye worm)	animal heme peroxidase	0.00259152	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0083	0.3078	0.4458
Schistosoma mansoni	hypothetical protein	0.0167	0.6905	1
Loa Loa (eye worm)	animal heme peroxidase	0.0026	0.0496	0.057
Onchocerca volvulus	Peroxidase homolog	0.0026	0.0496	0.0496
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0162	0.6665	0.9653
Brugia malayi	Pre-SET motif family protein	0.0207	0.8703	1
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Loa Loa (eye worm)	hypothetical protein	0.00259152	1	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0162	0.6665	0.9653
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0665	0.0963
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0665	0.0963
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0949	0.5
Brugia malayi	Animal haem peroxidase family protein	0.0026	0.0496	0.057
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.2037	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0036	0.0949	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0496	0.057
Onchocerca volvulus		0.0026	0.0496	0.0496
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0665	0.0963

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.65 nM	Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum V1/S	ChEMBL.	19435664
IC50 (functional)	= 1.89 nM	Antiplasmodial activity against atovaquone-resistant Plasmodium falciparum FCR3	ChEMBL.	19435664
IC50 (functional)	= 2.48 nM	Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7	ChEMBL.	19435664
IC50 (functional)	= 4.21 nM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 synchronized ring stage parasites infected in erythrocytes assessed as reduction in parasitemia after 48 hrs by Giemsa staining	ChEMBL.	19435664
IC50 (functional)	= 4.21 nM	Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of parasite growth	ChEMBL.	25913864
IC50 (functional)	= 4.96 nM	Antiplasmodial activity against chloroquine-sensitive and mefloquine-resistant Plasmodium falciparum D6	ChEMBL.	19435664

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	19435664

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: CHEMBL1783732

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 1521491