TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 266.314 | Formula: C16H10O2S
H donors: 0 H acceptors: 1 LogP: 4.18 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: O=c1cc(C)c2c(o1)c1sc3c(c1cc2)cccc3
InChi: 1S/C16H10O2S/c1-9-8-14(17)18-15-10(9)6-7-12-11-4-2-3-5-13(11)19-16(12)15/h2-8H,1H3
InChiKey: GFGBTQOHYWHURY-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
Echinococcus granulosus	cathepsin l1	0.0088	0.0327	0.0327
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0123	0.1027	0.3938
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0123	0.1027	0.3938
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0123	0.1027	0.0724
Echinococcus multilocularis	cathepsin b	0.0575	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0123	0.1027	0.3938
Echinococcus granulosus	cathepsin l1	0.0123	0.1027	0.1027
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0123	0.1027	0.1027
Echinococcus granulosus	cathepsin b	0.0575	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0123	0.1027	1
Loa Loa (eye worm)	hypothetical protein	0.0575	1	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1027	0.0724
Loa Loa (eye worm)	cysteine protease	0.0123	0.1027	0.0724
Entamoeba histolytica	cysteine proteinase, putative	0.0123	0.1027	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Onchocerca volvulus		0.0123	0.1027	1
Brugia malayi	cathepsin L-like precursor	0.0088	0.0327	0.0327
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0123	0.1027	0.1027
Leishmania major	cathepsin L-like protease	0.0169	0.1942	0.5786
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Entamoeba histolytica	cysteine proteinase, putative	0.0088	0.0327	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0123	0.1027	0.1027
Onchocerca volvulus		0.0123	0.1027	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0203	0.2609	1
Plasmodium vivax	vivapain-2	0.0123	0.1027	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0123	0.1027	0.3938
Brugia malayi	Papain family cysteine protease containing protein	0.0123	0.1027	0.1027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Schistosoma mansoni	cathepsin F (C01 family)	0.0088	0.0327	0.0327
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Onchocerca volvulus	Cathepsin L homolog	0.0123	0.1027	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0123	0.1027	0.3938
Entamoeba histolytica	cysteine protease, putative	0.0123	0.1027	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0575	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0123	0.1027	0.3938
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Brugia malayi	Cathepsin L-like precursor	0.0088	0.0327	0.0327
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0203	0.2609	0.2609
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0123	0.1027	0.3938
Onchocerca volvulus		0.0123	0.1027	1
Loa Loa (eye worm)	fibroinase	0.0123	0.1027	0.0724
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0123	0.1027	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0088	0.0327	0.0327
Trypanosoma cruzi	cysteine peptidase, putative	0.0169	0.1942	0.1942
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0088	0.0327	0.1253
Trypanosoma cruzi	cysteine peptidase, putative	0.0123	0.1027	0.1027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0123	0.1027	0.3938
Brugia malayi	Cathepsin L-like precursor	0.0088	0.0327	0.0327
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0203	0.2609	0.2609
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0203	0.2609	1
Leishmania major	cathepsin L-like protease	0.0169	0.1942	0.5786
Trypanosoma cruzi	major cysteine proteinase, putative	0.0082	0.0215	0.0215
Onchocerca volvulus		0.0123	0.1027	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0123	0.1027	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Onchocerca volvulus	Cathepsin L homolog	0.0123	0.1027	1
Brugia malayi	Cathepsin L-like precursor	0.0123	0.1027	0.1027
Echinococcus multilocularis	cysteine protease	0.0123	0.1027	0.1027
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0575	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0575	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Onchocerca volvulus		0.0123	0.1027	1
Giardia lamblia	Cathepsin B precursor	0.0203	0.2609	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0123	0.1027	0.3938
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0203	0.2609	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0123	0.1027	0.3938
Trypanosoma cruzi	cysteine peptidase, putative	0.0169	0.1942	0.1942
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Onchocerca volvulus		0.0123	0.1027	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0169	0.1942	0.1942
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0134	0.1242	0.1242
Giardia lamblia	Cathepsin B precursor	0.0203	0.2609	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Giardia lamblia	Cathepsin B precursor	0.0203	0.2609	0.5
Onchocerca volvulus		0.0123	0.1027	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0169	0.1942	0.1942
Schistosoma mansoni	cathepsin F (C01 family)	0.0123	0.1027	0.1027
Echinococcus multilocularis	cathepsin L cysteine protease	0.0123	0.1027	0.1027
Echinococcus multilocularis	cysteine protease	0.0123	0.1027	0.1027
Brugia malayi	Cathepsin L-like precursor	0.0123	0.1027	0.1027
Entamoeba histolytica	cysteine proteinase, putative	0.0123	0.1027	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0123	0.1027	0.1027
Echinococcus multilocularis	cathepsin L cysteine protease	0.0123	0.1027	0.1027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0123	0.1027	0.3938
Loa Loa (eye worm)	cathepsin B	0.0203	0.2609	0.2359
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0575	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Schistosoma mansoni	cathepsin F (C01 family)	0.0123	0.1027	0.1027
Brugia malayi	Cathepsin L-like precursor	0.0123	0.1027	0.1027
Echinococcus multilocularis	cathepsin b	0.0575	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0123	0.1027	1
Plasmodium vivax	vivapain-2	0.0123	0.1027	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0088	0.0327	0.1253
Loa Loa (eye worm)	ctsf protein	0.0123	0.1027	0.0724
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0123	0.1027	0.0724
Leishmania major	cathepsin L-like protease	0.0169	0.1942	0.5786
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0575	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0123	0.1027	0.1027
Brugia malayi	Cathepsin L-like precursor	0.0123	0.1027	0.1027
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.1027	0.3938
Toxoplasma gondii	cathepsin B	0.0203	0.2609	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0169	0.1942	0.7445
Brugia malayi	Cathepsin L-like precursor	0.0123	0.1027	0.1027
Echinococcus granulosus	cathepsin b	0.0575	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	= 0.049 uM	Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTS assay	ChEMBL.	25262050

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: CHEMBL3342929

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 935702