TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 535.565 | Formula: C28H25NO8S
H donors: 1 H acceptors: 3 LogP: 4.56 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(OC)c2c(c1S(=O)(=O)NCc1ccc3c(c1)cccc3)oc1c(c2=O)cc(c(c1)OC)OC
InChi: 1S/C28H25NO8S/c1-33-21-12-19-20(13-22(21)34-2)37-27-25(26(19)30)23(35-3)14-24(36-4)28(27)38(31,32)29-15-16-9-10-17-7-5-6-8-18(17)11-16/h5-14,29H,15H2,1-4H3
InChiKey: GWOOOBUWHZFONI-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	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0032	0.0032
Trichomonas vaginalis	glucosylceramidase, putative	0.0167	0.0398	0.0398
Entamoeba histolytica	hypothetical protein	0.0036	0.0002	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.0425	0.0425
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.3349	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.3349	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0032	0.0032
Echinococcus multilocularis	geminin	0.0167	0.0397	0.0397
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.0662	0.0662
Mycobacterium ulcerans	lipase LipD	0.0036	0	0.5
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.3349	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.0662	0.0662
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0032	0.0032
Mycobacterium ulcerans	hypothetical protein	0.0036	0	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0032	0.0032
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0032	0.0032
Trichomonas vaginalis	glucosylceramidase, putative	0.0167	0.0398	0.0398
Mycobacterium leprae	conserved hypothetical protein	0.0036	0	0.5
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.3349	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0167	0.0398	0.0398
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0002	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0032	0.0032
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0032	0.0032
Giardia lamblia	Kinase, CMGC MAPK	0.3349	1	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0032	0.0032
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.3349	1	1
Mycobacterium ulcerans	beta-lactamase	0.0036	0	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.0002	0.0002
Entamoeba histolytica	hypothetical protein	0.0036	0.0002	0.5
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.3349	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.3349	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.3349	1	1
Echinococcus granulosus	geminin	0.0167	0.0397	0.0397
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.0662	0.0662
Trichomonas vaginalis	glucosylceramidase, putative	0.0176	0.0425	0.0425
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0002	0.0002
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.3349	1	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0255	0.0662	0.0662
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0227	0.0578	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0032	0.0032
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.0662	0.0662
Trichomonas vaginalis	CMGC family protein kinase	0.3349	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0167	0.0398	0.0398
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0818	0.2362	0.2362
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.0662	0.0662
Plasmodium vivax	hypothetical protein, conserved	0.0036	0	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0002	0.0002
Echinococcus multilocularis	mitogen activated protein kinase	0.3349	1	1
Mycobacterium leprae	Probable lipase LipE	0.0036	0	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0167	0.0398	0.0398
Echinococcus multilocularis	mitogen activated protein kinase 3	0.3349	1	1
Schistosoma mansoni	hypothetical protein	0.0167	0.0397	0.0397
Trichomonas vaginalis	glucosylceramidase, putative	0.0255	0.0662	0.0662
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0255	0.0662	0.0662
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.3349	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0167	0.0398	0.0398
Trichomonas vaginalis	glucosylceramidase, putative	0.0167	0.0398	0.0398
Echinococcus granulosus	mitogen activated protein kinase	0.3349	1	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.3349	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0002	0.0002
Schistosoma mansoni	hypothetical protein	0.0167	0.0397	0.0397
Onchocerca volvulus	Glucosylceramidase homolog	0.0167	0.0398	1
Brugia malayi	hypothetical protein	0.0036	0.0002	0.0002
Trypanosoma brucei	protein kinase, putative	0.3349	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.3349	1	1
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.3349	1	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.3349	1	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0002	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 25 %	Inhibition of ACAT at 10 ug/ml	ChEMBL.	20403694

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: CHEMBL1095086

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1125200