TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 373.357 | Formula: C19H19NO7
H donors: 1 H acceptors: 2 LogP: 2.63 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)n1c(=O)occ1c1ccc(c(c1)O)OC
InChi: 1S/C19H19NO7/c1-23-15-6-5-11(7-14(15)21)13-10-27-19(22)20(13)12-8-16(24-2)18(26-4)17(9-12)25-3/h5-10,21H,1-4H3
InChiKey: KWYRQMYACXXRMI-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
Onchocerca volvulus		0.0053	0	0.5
Entamoeba histolytica	cysteine protease, putative	0.0053	0	0.5
Echinococcus granulosus	cathepsin b	0.0287	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0053	0	0.5
Plasmodium vivax	vivapain-2	0.0053	0	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0053	0	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0103	0.2134	0.2134
Onchocerca volvulus		0.0053	0	0.5
Echinococcus multilocularis	cathepsin b	0.0287	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0053	0	0.5
Toxoplasma gondii	cathepsin B	0.0103	0.2134	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0103	0.2134	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0103	0.2134	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0053	0	0.5
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0103	0.2134	0.2134
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0103	0.2134	1
Onchocerca volvulus		0.0053	0	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0053	0	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0	0.5
Giardia lamblia	Cathepsin B precursor	0.0103	0.2134	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0053	0	0.5
Giardia lamblia	Cathepsin B precursor	0.0103	0.2134	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0287	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0287	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0287	1	1
Echinococcus multilocularis	cathepsin b	0.0287	1	1
Loa Loa (eye worm)	hypothetical protein	0.0287	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0053	0	0.5
Giardia lamblia	Cathepsin B precursor	0.0103	0.2134	0.5
Echinococcus granulosus	cathepsin b	0.0287	1	1
Onchocerca volvulus		0.0053	0	0.5
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0287	1	1
Onchocerca volvulus		0.0053	0	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0287	1	1
Onchocerca volvulus		0.0053	0	0.5
Loa Loa (eye worm)	cathepsin B	0.0103	0.2134	0.2134
Onchocerca volvulus		0.0053	0	0.5
Onchocerca volvulus		0.0053	0	0.5
Plasmodium vivax	vivapain-2	0.0053	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.9 nM	Concentration of the compound which produces 50% inhibition of growth of murine melanoma B16 cell line	ChEMBL.	11714613
IC50 (functional)	= 0.9 nM	Concentration of the compound which produces 50% inhibition of growth of murine melanoma B16 cell line	ChEMBL.	11714613
IC50 (functional)	= 1.7 nM	Concentration of the compound which produces 50% inhibition of growth of human colon tumor HCT 116	ChEMBL.	11714613
IC50 (functional)	= 1.7 nM	Concentration of the compound which produces 50% inhibition of growth of human colon tumor HCT 116	ChEMBL.	11714613
IC50 (functional)	= 2.3 nM	Concentration of the compound which produces 50% inhibition of growth of prostrate tumor cell line PC-3	ChEMBL.	11714613
IC50 (functional)	= 2.3 nM	Concentration of the compound which produces 50% inhibition of growth of prostrate tumor cell line PC-3	ChEMBL.	11714613
IC50 (functional)	= 2.9 nM	Concentration of the compound which produces 50% inhibition of growth of human breast tumor MCF-7 cell line	ChEMBL.	11714613
IC50 (functional)	= 2.9 nM	Concentration of the compound which produces 50% inhibition of growth of human breast tumor MCF-7 cell line	ChEMBL.	11714613
IC50 (functional)	= 3.1 nM	Concentration of the compound which produces 50% inhibition of growth of human lung carcinoma cell line A549	ChEMBL.	11714613
IC50 (functional)	= 3.1 nM	Concentration of the compound which produces 50% inhibition of growth of human lung carcinoma cell line A549	ChEMBL.	11714613

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	11714613
Homo sapiens	ChEMBL23	11714613

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

No external resources registered for this compound

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 170899