TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 326.452 | Formula: C20H22O2S
H donors: 0 H acceptors: 2 LogP: 3.39 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CS(=C(C(=O)Cc1ccccc1)C(=O)CCc1ccccc1)C
InChi: 1S/C20H22O2S/c1-23(2)20(19(22)15-17-11-7-4-8-12-17)18(21)14-13-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3
InChiKey: JJHQOFPXYJHAJP-UHFFFAOYSA-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
Schistosoma mansoni	alpha-glucosidase	0.0158	0.8406	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1247	0.1247
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0041	0.1091	0.0815
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.1091	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0105	0.5118	0.8342
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0041	0.1091	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0183	1	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0067	0.2746	0.2647
Mycobacterium tuberculosis	Probable oxidoreductase	0.0117	0.5851	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0051	0.1765	0.1765
Onchocerca volvulus		0.0106	0.5172	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1765	0.2099
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1765	0.1653
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0041	0.1091	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1547	0.1547
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0105	0.5118	0.8342
Mycobacterium tuberculosis	Probable reductase	0.0105	0.5118	0.8342
Plasmodium vivax	thioredoxin reductase, putative	0.0046	0.1429	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.004	0.1075	0.0954
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0051	0.1765	0.1509
Leishmania major	trypanothione reductase	0.0046	0.1429	1
Schistosoma mansoni	alpha glucosidase	0.0041	0.1091	0.1298
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0041	0.1091	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0041	0.1091	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1765	0.2099
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0051	0.1765	0.1653
Schistosoma mansoni	alpha-glucosidase	0.0158	0.8406	1
Brugia malayi	Bromodomain containing protein	0.0084	0.3821	0.3629
Loa Loa (eye worm)	thioredoxin reductase	0.0046	0.1429	0.1429
Echinococcus granulosus	thioredoxin glutathione reductase	0.0046	0.1429	0.1313
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0046	0.1429	0.1313
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0105	0.5118	0.8342
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0025	0.0134	0.016
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0183	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0117	0.5851	1
Plasmodium falciparum	thioredoxin reductase	0.0046	0.1429	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.1091	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.1091	0.5
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0105	0.5118	0.8342
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0105	0.5118	0.8342
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0067	0.2746	0.2647
Plasmodium falciparum	glutathione reductase	0.0046	0.1429	0.5
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0117	0.5851	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0046	0.1429	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0183	1	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1413	0.1413
Brugia malayi	Thioredoxin reductase	0.0046	0.1429	0.1164
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0051	0.1765	0.2099
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.1091	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.004	0.1075	0.0954
Brugia malayi	glutathione reductase	0.0046	0.1429	0.1164
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0041	0.1091	0.1091
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.1091	0.5
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0041	0.1091	0.0969
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0117	0.5851	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1765	0.1653
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0041	0.1091	0.5
Schistosoma mansoni	bromodomain containing protein	0.0071	0.2997	0.3566
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0051	0.1765	0.1653
Plasmodium vivax	glutathione reductase, putative	0.0046	0.1429	0.5
Echinococcus granulosus	neutral alpha glucosidase AB	0.0041	0.1091	0.0969
Loa Loa (eye worm)	hypothetical protein	0.008	0.352	0.352
Trypanosoma brucei	trypanothione reductase	0.0046	0.1429	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0041	0.1091	0.5
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0183	1	1
Loa Loa (eye worm)	glutathione reductase	0.0046	0.1429	0.1429
Brugia malayi	Bromodomain containing protein	0.0043	0.1242	0.097
Toxoplasma gondii	thioredoxin reductase	0.0046	0.1429	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= -7.1 %	Activation of human estrogen receptor beta expressed in HEK293 cells at 10 uM beta-galactosidase reporter gene assay relative to 3,17-beta-estradiol	ChEMBL.	18517258
Activity (binding)	= 0.5 %	Activation of human estrogen receptor alpha expressed in HEK293 cells at 10 uM by beta-galactosidase reporter gene assay relative to 3,17 beta-estradiol	ChEMBL.	18517258

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: CHEMBL521359

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 1018220