TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.385 | Formula: C20H22O6
H donors: 0 H acceptors: 3 LogP: 3.09 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c2c1C(=O)C(=CC2=O)[C@H](OC(=O)C)CC=C(C)C)OC
InChi: 1S/C20H22O6/c1-11(2)6-7-15(26-12(3)21)13-10-14(22)18-16(24-4)8-9-17(25-5)19(18)20(13)23/h6,8-10,15H,7H2,1-5H3/t15-/m1/s1
InChiKey: NLJYCXOIPDVDOA-OAHLLOKOSA-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
Brugia malayi	cathepsin L-like precursor	0.0143	0.0424	0.0304
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1068	0.362
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Trypanosoma cruzi	cysteine peptidase, putative	0.02	0.1068	0.1068
Onchocerca volvulus		0.02	0.1068	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.02	0.1068	0.0673
Echinococcus granulosus	cathepsin l1	0.0143	0.0424	0.0304
Loa Loa (eye worm)	cathepsin B	0.0347	0.2733	0.2411
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0143	0.0424	0.1152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Loa Loa (eye worm)	hypothetical protein	0.02	0.1068	0.0673
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Echinococcus granulosus	cathepsin L cysteine proteinase	0.02	0.1068	0.0957
Loa Loa (eye worm)	hypothetical protein	0.0986	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1068	0.362
Echinococcus multilocularis	cysteine protease	0.02	0.1068	0.0957
Trypanosoma cruzi	cysteine protease, putative	0.0117	0.0124	0.0124
Onchocerca volvulus		0.02	0.1068	1
Toxoplasma gondii	cathepsin B	0.0347	0.2733	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0347	0.2733	0.2642
Brugia malayi	Cathepsin L-like precursor	0.0143	0.0424	0.0304
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Plasmodium falciparum	cysteine proteinase falcipain 3	0.02	0.1068	1
Entamoeba histolytica	cysteine proteinase, putative	0.02	0.1068	1
Onchocerca volvulus	Cathepsin L homolog	0.02	0.1068	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0246	0.1589	0.1589
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.02	0.1068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Entamoeba histolytica	cysteine proteinase, putative	0.0143	0.0424	0.3182
Trypanosoma cruzi	cysteine proteinase, putative	0.0117	0.0124	0.0124
Echinococcus multilocularis	cathepsin b	0.0986	1	1
Leishmania major	cathepsin L-like protease	0.0246	0.1589	0.3126
Leishmania major	cathepsin L-like protease	0.0246	0.1589	0.3126
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.02	0.1068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0986	1	1
Onchocerca volvulus	Cathepsin L homolog	0.02	0.1068	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1068	0.362
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0986	1	1
Brugia malayi	Cathepsin L-like precursor	0.0143	0.0424	0.0304
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.02	0.1068	0.362
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1068	0.362
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.02	0.1068	0.362
Schistosoma mansoni	cathepsin F (C01 family)	0.0143	0.0424	0.0304
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1068	0.362
Echinococcus multilocularis	cathepsin L cysteine protease	0.02	0.1068	0.0957
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Plasmodium vivax	vivapain-2	0.02	0.1068	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1068	0.362
Brugia malayi	Papain family cysteine protease containing protein	0.02	0.1068	0.0957
Brugia malayi	Cathepsin L-like precursor	0.02	0.1068	0.0957
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0347	0.2733	0.2733
Onchocerca volvulus		0.02	0.1068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Loa Loa (eye worm)	cysteine protease	0.02	0.1068	0.0673
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Entamoeba histolytica	cysteine proteinase, putative	0.02	0.1068	1
Onchocerca volvulus		0.02	0.1068	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0143	0.0424	0.1152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Brugia malayi	Cathepsin L-like precursor	0.02	0.1068	0.0957
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0986	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0347	0.2733	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Schistosoma mansoni	cathepsin F (C01 family)	0.02	0.1068	0.0957
Echinococcus granulosus	cathepsin b	0.0986	1	1
Plasmodium vivax	vivapain-2	0.02	0.1068	1
Onchocerca volvulus		0.02	0.1068	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0117	0.0124	0.0124
Echinococcus granulosus	cathepsin l1	0.02	0.1068	0.0957
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Echinococcus granulosus	cathepsin l cysteine peptidase	0.02	0.1068	0.0957
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.0124	0.0124
Loa Loa (eye worm)	ctsf protein	0.02	0.1068	0.0673
Brugia malayi	Cathepsin L-like precursor	0.02	0.1068	0.0957
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1068	0.362
Giardia lamblia	Cathepsin B precursor	0.0347	0.2733	0.5
Leishmania major	cathepsin L-like protease	0.0246	0.1589	0.3126
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0986	1	1
Brugia malayi	Cathepsin L-like precursor	0.02	0.1068	0.0957
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.02	0.1068	0.0957
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0143	0.0424	0.0304
Loa Loa (eye worm)	fibroinase	0.02	0.1068	0.0673
Onchocerca volvulus	Cathepsin F homolog	0.02	0.1068	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0986	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Trypanosoma cruzi	cysteine peptidase, putative	0.0246	0.1589	0.1589
Echinococcus multilocularis	cysteine protease	0.02	0.1068	0.0957
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1068	0.362
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0347	0.2733	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.02	0.1068	0.362
Giardia lamblia	Cathepsin B precursor	0.0347	0.2733	0.5
Echinococcus multilocularis	cathepsin b	0.0986	1	1
Echinococcus granulosus	cathepsin b	0.0986	1	1
Brugia malayi	Cathepsin L-like precursor	0.02	0.1068	0.0957
Echinococcus multilocularis	cathepsin L cysteine protease	0.02	0.1068	0.0957
Onchocerca volvulus		0.02	0.1068	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0189	0.0945	0.0945
Brugia malayi	Cathepsin L-like precursor	0.02	0.1068	0.0957
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.02	0.1068	0.0957
Onchocerca volvulus		0.02	0.1068	1
Schistosoma mansoni	cathepsin F (C01 family)	0.02	0.1068	0.0957
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.02	0.1068	0.0673
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0246	0.1589	0.5614
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0117	0.0124	0.0124
Trypanosoma cruzi	cysteine peptidase, putative	0.0246	0.1589	0.1589
Trypanosoma cruzi	cysteine peptidase, putative	0.0246	0.1589	0.1589
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0347	0.2733	1
Entamoeba histolytica	cysteine protease, putative	0.02	0.1068	1
Giardia lamblia	Cathepsin B precursor	0.0347	0.2733	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.02	0.1068	0.362

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 7.2 uM	Antitumor activity against human MDA-MB-231 cells after 24 hrs by MTT assay	ChEMBL.	21620530
IC50 (functional)	= 13.4 uM	Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay	ChEMBL.	20970893
IC50 (functional)	= 18.2 uM	Cytotoxicity against human K562 cells after 24 hrs by MTT assay	ChEMBL.	20970893
IC50 (functional)	= 20.8 uM	Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay	ChEMBL.	20970893
IC50 (functional)	= 23.1 uM	Antitumor activity against human CNE cells after 24 hrs by MTT assay	ChEMBL.	21620530
IC50 (functional)	= 29.6 uM	Antitumor activity against human HCT15 cells after 24 hrs by MTT assay	ChEMBL.	21620530
IC50 (ADMET)	> 100 uM	Cytotoxicity against mouse L929 cells after 24 hrs by MTT assay	ChEMBL.	21620530

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	20970893

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: CHEMBL1631311

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1461632