TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 259.117 | Formula: C9H8O4Se
H donors: 2 H acceptors: 4 LogP: 0.91 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C[Se]c1ccccc1C(=O)O
InChi: 1S/C9H8O4Se/c10-8(11)5-14-7-4-2-1-3-6(7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChiKey: OMQMQUMURLRAEM-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0155	0.0991	0.3772
Trypanosoma cruzi	cysteine peptidase, putative	0.0155	0.0991	0.0991
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.0315	0.12
Trypanosoma cruzi	cysteine peptidase, putative	0.0202	0.1705	0.1705
Onchocerca volvulus	Cathepsin L homolog	0.0155	0.0991	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0155	0.0991	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Onchocerca volvulus		0.0155	0.0991	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0093	0.0038	0.0038
Leishmania major	cathepsin L-like protease	0.0202	0.1705	0.4365
Brugia malayi	Cathepsin L-like precursor	0.0111	0.0315	0.0315
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0262	0.2626	0.2626
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0262	0.2626	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0745	1	1
Entamoeba histolytica	cysteine protease, putative	0.0155	0.0991	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0155	0.0991	0.3772
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Onchocerca volvulus	Cathepsin L homolog	0.0155	0.0991	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Schistosoma mansoni	cathepsin F (C01 family)	0.0111	0.0315	0.0315
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0111	0.0315	0.0315
Onchocerca volvulus		0.0155	0.0991	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0155	0.0991	1
Loa Loa (eye worm)	fibroinase	0.0155	0.0991	0.0697
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0155	0.0991	0.3772
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0262	0.2626	0.2626
Brugia malayi	Cathepsin L-like precursor	0.0111	0.0315	0.0315
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0155	0.0991	0.3772
Onchocerca volvulus		0.0155	0.0991	1
Brugia malayi	cathepsin L-like precursor	0.0111	0.0315	0.0315
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Entamoeba histolytica	cysteine proteinase, putative	0.0155	0.0991	1
Loa Loa (eye worm)	cysteine protease	0.0155	0.0991	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0155	0.0991	0.0697
Plasmodium vivax	vivapain-2	0.0155	0.0991	1
Brugia malayi	Papain family cysteine protease containing protein	0.0155	0.0991	0.0991
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0155	0.0991	0.3772
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0262	0.2626	1
Onchocerca volvulus		0.0155	0.0991	1
Brugia malayi	Cathepsin L-like precursor	0.0155	0.0991	0.0991
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Entamoeba histolytica	cysteine proteinase, putative	0.0111	0.0315	0.3182
Leishmania major	cathepsin L-like protease	0.0202	0.1705	0.4365
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0155	0.0991	0.0991
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0155	0.0991	0.3772
Echinococcus multilocularis	cathepsin b	0.0745	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0155	0.0991	0.0697
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0155	0.0991	0.3772
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0155	0.0991	0.3772
Echinococcus granulosus	cathepsin l1	0.0111	0.0315	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0745	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0155	0.0991	1
Echinococcus granulosus	cathepsin b	0.0745	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0155	0.0991	0.0991
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Echinococcus granulosus	cathepsin l1	0.0155	0.0991	0.0991
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0155	0.0991	0.0991
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0745	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0155	0.0991	0.0697
Leishmania major	cathepsin L-like protease	0.0202	0.1705	0.4365
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0111	0.0315	0.12
Loa Loa (eye worm)	ctsf protein	0.0155	0.0991	0.0697
Brugia malayi	Cathepsin L-like precursor	0.0155	0.0991	0.0991
Echinococcus granulosus	cathepsin b	0.0745	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Toxoplasma gondii	cathepsin B	0.0262	0.2626	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Brugia malayi	Cathepsin L-like precursor	0.0155	0.0991	0.0991
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Echinococcus multilocularis	cathepsin L cysteine protease	0.0155	0.0991	0.0991
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0155	0.0991	0.0991
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0155	0.0991	1
Plasmodium vivax	vivapain-2	0.0155	0.0991	1
Echinococcus multilocularis	cathepsin b	0.0745	1	1
Brugia malayi	Cathepsin L-like precursor	0.0155	0.0991	0.0991
Schistosoma mansoni	cathepsin F (C01 family)	0.0155	0.0991	0.0991
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0155	0.0991	0.3772
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0745	1	1
Loa Loa (eye worm)	cathepsin B	0.0262	0.2626	0.2386
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0158	0.1029	0.1029
Giardia lamblia	Cathepsin B precursor	0.0262	0.2626	0.5
Giardia lamblia	Cathepsin B precursor	0.0262	0.2626	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Trypanosoma cruzi	cruzipain precursor, putative	0.0202	0.1705	0.1705
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Onchocerca volvulus		0.0155	0.0991	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0202	0.1705	0.1705
Brugia malayi	Cathepsin L-like precursor	0.0155	0.0991	0.0991
Echinococcus multilocularis	cysteine protease	0.0155	0.0991	0.0991
Entamoeba histolytica	cysteine proteinase, putative	0.0155	0.0991	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0155	0.0991	0.0991
Schistosoma mansoni	cathepsin F (C01 family)	0.0155	0.0991	0.0991
Trypanosoma cruzi	cysteine peptidase, putative	0.0202	0.1705	0.1705
Onchocerca volvulus		0.0155	0.0991	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0745	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0745	1	1
Echinococcus multilocularis	cysteine protease	0.0155	0.0991	0.0991
Brugia malayi	Cathepsin L-like precursor	0.0155	0.0991	0.0991
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0262	0.2626	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0155	0.0991	0.3772
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0155	0.0991	0.3772
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0155	0.0991	0.3772
Giardia lamblia	Cathepsin B precursor	0.0262	0.2626	0.5
Onchocerca volvulus		0.0155	0.0991	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0202	0.1705	0.6491

Activities

Activity type	Activity value	Assay description	Source	Reference
LD50 (ADMET)	> 600 mg kg-1	Acute toxicity in po dosed mouse assessed as death within 7 days	ChEMBL.	18063443

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: CHEMBL410645

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 939731