TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.429 | Formula: C24H22O4
H donors: 1 H acceptors: 1 LogP: 4.94 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)OC(C/C/2=C\c1ccc(cc1)OC)c1ccc(cc1)O
InChi: 1S/C24H22O4/c1-26-20-9-3-16(4-10-20)13-18-14-23(17-5-7-19(25)8-6-17)28-24-15-21(27-2)11-12-22(18)24/h3-13,15,23,25H,14H2,1-2H3/b18-13+
InChiKey: GNMNJXPBJUSUFQ-QGOAFFKASA-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Leishmania major	cathepsin L-like protease	0.0373	0.5947	1
Loa Loa (eye worm)	ctsf protein	0.0373	0.5947	0.5826
Giardia lamblia	Cathepsin B precursor	0.0207	0.0292	0.5
Leishmania major	cathepsin L-like protease	0.0373	0.5947	1
Echinococcus multilocularis	cysteine protease	0.0373	0.5947	0.5947
Echinococcus granulosus	cathepsin b	0.0491	1	1
Loa Loa (eye worm)	hypothetical protein	0.0373	0.5947	0.5826
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0373	0.5947	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Brugia malayi	Cathepsin L-like precursor	0.0373	0.5947	0.5947
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Brugia malayi	Cathepsin L-like precursor	0.0373	0.5947	0.5947
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1892	0.1649
Loa Loa (eye worm)	fibroinase	0.0373	0.5947	0.5826
Entamoeba histolytica	cysteine proteinase, putative	0.0373	0.5947	1
Brugia malayi	Cathepsin L-like precursor	0.0254	0.1892	0.1892
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0373	0.5947	0.5826
Entamoeba histolytica	cysteine proteinase, putative	0.0254	0.1892	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0373	0.5947	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0373	0.5947	0.5947
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0491	1	1
Echinococcus granulosus	cathepsin b	0.0491	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0373	0.5947	0.5947
Onchocerca volvulus		0.0373	0.5947	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0373	0.5947	1
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1892	0.1649
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Brugia malayi	cathepsin L-like precursor	0.0254	0.1892	0.1892
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0373	0.5947	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0373	0.5947	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1892	0.3182
Leishmania major	cathepsin L-like protease	0.0373	0.5947	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0373	0.5947	0.5947
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0373	0.5947	1
Onchocerca volvulus	Cathepsin L homolog	0.0373	0.5947	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0254	0.1892	0.1892
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0491	1	1
Echinococcus multilocularis	cathepsin b	0.0491	1	1
Giardia lamblia	Cathepsin B precursor	0.0207	0.0292	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0373	0.5947	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0373	0.5947	0.5947
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0491	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0373	0.5947	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Entamoeba histolytica	cysteine protease, putative	0.0373	0.5947	1
Brugia malayi	Cathepsin L-like precursor	0.0373	0.5947	0.5947
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0373	0.5947	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Plasmodium vivax	vivapain-2	0.0373	0.5947	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0207	0.0292	0.0491
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0254	0.1892	0.3182
Onchocerca volvulus		0.0373	0.5947	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0373	0.5947	0.5947
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0373	0.5947	1
Leishmania major	cathepsin L-like protease	0.0373	0.5947	1
Echinococcus multilocularis	cysteine protease	0.0373	0.5947	0.5947
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Onchocerca volvulus		0.0373	0.5947	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0373	0.5947	0.5947
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0207	0.0292	0.0292
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0373	0.5947	0.5826
Echinococcus granulosus	cathepsin l1	0.0373	0.5947	0.5947
Brugia malayi	Cathepsin L-like precursor	0.0254	0.1892	0.1892
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0491	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0254	0.1892	0.1892
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Giardia lamblia	Cathepsin B precursor	0.0207	0.0292	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0373	0.5947	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0207	0.0292	0.0491
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0373	0.5947	0.5947
Leishmania major	cathepsin L-like protease	0.0373	0.5947	1
Echinococcus granulosus	cathepsin l1	0.0254	0.1892	0.1892
Trypanosoma cruzi	cysteine peptidase, putative	0.0373	0.5947	0.5947
Entamoeba histolytica	cysteine proteinase, putative	0.0373	0.5947	1
Onchocerca volvulus		0.0373	0.5947	1
Onchocerca volvulus		0.0373	0.5947	1
Leishmania major	cathepsin L-like protease	0.0373	0.5947	1
Brugia malayi	Cathepsin L-like precursor	0.0373	0.5947	0.5947
Loa Loa (eye worm)	cysteine protease	0.0373	0.5947	0.5826
Toxoplasma gondii	cathepsin CPL	0.0373	0.5947	1
Onchocerca volvulus	Cathepsin F homolog	0.0373	0.5947	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Brugia malayi	Cathepsin L-like precursor	0.0373	0.5947	0.5947
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0373	0.5947	1
Leishmania major	cathepsin L-like protease	0.0373	0.5947	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0373	0.5947	0.5947
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0207	0.0292	0.0292
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0373	0.5947	1
Brugia malayi	Cathepsin L-like precursor	0.0373	0.5947	0.5947
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0373	0.5947	0.5947
Leishmania major	cathepsin L-like protease	0.0373	0.5947	1
Onchocerca volvulus	Cathepsin L homolog	0.0373	0.5947	1
Loa Loa (eye worm)	hypothetical protein	0.0254	0.1892	0.1649
Echinococcus multilocularis	cathepsin b	0.0491	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0373	0.5947	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0254	0.1892	0.1892
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0373	0.5947	1
Plasmodium vivax	vivapain-2	0.0373	0.5947	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0491	1	1
Onchocerca volvulus		0.0373	0.5947	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0373	0.5947	0.5947
Loa Loa (eye worm)	hypothetical protein	0.0491	1	1
Onchocerca volvulus		0.0373	0.5947	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0373	0.5947	1
Leishmania major	cysteine peptidase A (CPA)	0.0373	0.5947	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0373	0.5947	0.5947
Brugia malayi	Papain family cysteine protease containing protein	0.0373	0.5947	0.5947
Schistosoma mansoni	cathepsin F (C01 family)	0.0373	0.5947	0.5947

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 24 %	Agonist activity at ER receptor assessed as increase in uterine weight of Sprague-Dawley rat at 10 mg/kg/day, po relative to control	ChEMBL.	16979337
Activity (functional)	= 17.33 mg	Agonist activity at ER receptor assessed as increase in uterine weight of Sprague-Dawley rat at 10 mg/kg/day, po	ChEMBL.	16979337
Activity (functional)	= 88.33 mg	Antagonist activity at ER receptor assessed as inhibition of 17alpha-ethynylestradiol-induced increase in uterine weight of Sprague-Dawley rat at 10 mg/kg/day, po	ChEMBL.	16979337
Activity (functional)	= 88.33 mg	Activity at ER receptor assessed as additive effect on 17alpha-ethynylestradiol-induced increase in uterine weight of Sprague-Dawley rat at 10 mg/kg/day, po	ChEMBL.	16979337
IC50 (functional)	= 8.77 uM	Antiproliferative activity against MCF7 cells at 10 mg/kg/day after 48 hrs	ChEMBL.	16979337
IC50 (functional)	= 8.77 uM	Antiproliferative activity against MCF7 cells at 10 mg/kg/day after 48 hrs	ChEMBL.	16979337
RBA (binding)	= 0.013 %	Displacement of [3H]estradiol from ER in rat uterus at 10 mg/kg/day relative to estradiol	ChEMBL.	16979337
RBA (binding)	= 0.013 %	Displacement of [3H]estradiol from ER in rat uterus at 10 mg/kg/day relative to estradiol	ChEMBL.	16979337

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	16979337

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: CHEMBL219977

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 413826