TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 396.359 | Formula: C23H15F3O3
H donors: 0 H acceptors: 1 LogP: 5.95 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1/C(=C/c2ccc(cc2)C(F)(F)F)/Oc2c1ccc(c2)OCc1ccccc1
InChi: 1S/C23H15F3O3/c24-23(25,26)17-8-6-15(7-9-17)12-21-22(27)19-11-10-18(13-20(19)29-21)28-14-16-4-2-1-3-5-16/h1-13H,14H2/b21-12-
InChiKey: XQYWHTZALPKYJA-MTJSOVHGSA-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
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0151	0.0587	0.2379
Echinococcus granulosus	cathepsin b	0.0856	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Toxoplasma gondii	cathepsin B	0.0307	0.2672	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0112	0.0065	0.0065
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0307	0.2672	0.2672
Brugia malayi	Cathepsin L-like precursor	0.0225	0.1577	0.1577
Brugia malayi	Papain family cysteine protease containing protein	0.0128	0.0278	0.0278
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0151	0.0587	0.1963
Leishmania major	cathepsin L-like protease	0.0225	0.1577	0.4749
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0225	0.1577	0.1522
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0159	0.0691	0.1727
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0691	0.0691
Echinococcus granulosus	cathepsin L	0.0128	0.0278	0.0214
Echinococcus granulosus	cathepsin L cysteine protease	0.0128	0.0278	0.0214
Onchocerca volvulus		0.0225	0.1577	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Schistosoma mansoni	cathepsin F (C01 family)	0.0159	0.0691	0.0691
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0151	0.0587	0.0525
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Echinococcus granulosus	cathepsin b	0.0856	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0307	0.2672	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0112	0.0065	0.0065
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0856	1	1
Loa Loa (eye worm)	hypothetical protein	0.0856	1	1
Echinococcus multilocularis	cathepsin b	0.0856	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0225	0.1577	0.5427
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0691	0.0691
Brugia malayi	Trypsin family protein	0.0133	0.0345	0.0345
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0128	0.0278	0.0278
Loa Loa (eye worm)	fibroinase	0.0225	0.1577	0.1577
Trypanosoma cruzi	cysteine peptidase, putative	0.0225	0.1577	0.1337
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0225	0.1577	0.5427
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0225	0.1577	0.5427
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0225	0.1577	0.1522
Brugia malayi	Cathepsin L-like precursor	0.0225	0.1577	0.1577
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0856	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0225	0.1577	0.5427
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0856	1	1
Loa Loa (eye worm)	ctsf protein	0.0225	0.1577	0.1577
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Brugia malayi	Cathepsin L-like precursor	0.0225	0.1577	0.1577
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0225	0.1577	0.5427
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Onchocerca volvulus		0.0225	0.1577	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0225	0.1577	0.1577
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0225	0.1577	0.5427
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Trypanosoma cruzi	cysteine peptidase, putative	0.0225	0.1577	0.1337
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0159	0.0691	0.0425
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0225	0.1577	0.1522
Leishmania major	cathepsin L-like protease	0.0225	0.1577	0.4749
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Echinococcus granulosus	cysteine protease	0.0128	0.0278	0.0214
Echinococcus granulosus	cathepsin l1	0.0159	0.0691	0.063
Onchocerca volvulus		0.0159	0.0691	0.281
Entamoeba histolytica	cysteine proteinase, putative	0.0159	0.0691	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0225	0.1577	0.5427
Onchocerca volvulus		0.0225	0.1577	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Onchocerca volvulus		0.0225	0.1577	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0159	0.0691	0.1727
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0151	0.0587	0.0525
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0856	1	1
Loa Loa (eye worm)	hypothetical protein	0.0133	0.0345	0.0345
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0151	0.0587	0.2379
Onchocerca volvulus	Cathepsin F homolog	0.0225	0.1577	1
Echinococcus multilocularis	cathepsin b	0.0856	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0128	0.0278	0.0278
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0225	0.1577	0.5427
Entamoeba histolytica	cysteine proteinase, putative	0.0225	0.1577	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0151	0.0587	0.0318
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0307	0.2672	1
Giardia lamblia	Cathepsin B precursor	0.0307	0.2672	1
Echinococcus granulosus	cathepsin l1	0.0225	0.1577	0.1522
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0225	0.1577	0.5427
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Echinococcus multilocularis	cysteine protease	0.0225	0.1577	0.1522
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0307	0.2672	0.2463
Loa Loa (eye worm)	hypothetical protein	0.0133	0.0345	0.0345
Giardia lamblia	Cathepsin B precursor	0.0307	0.2672	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0225	0.1577	0.1522
Leishmania major	cathepsin L-like protease	0.0225	0.1577	0.4749
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0151	0.0587	0.0587
Leishmania major	cathepsin L-like protease	0.0225	0.1577	0.4749
Echinococcus multilocularis	cathepsin L	0.0128	0.0278	0.0214
Loa Loa (eye worm)	cysteine protease	0.0225	0.1577	0.1577
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0225	0.1577	0.1522
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0151	0.0587	0.0525
Trypanosoma cruzi	cysteine peptidase, putative	0.0225	0.1577	0.1337
Treponema pallidum	ATP-dependent RNA helicase	0.0151	0.0587	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Brugia malayi	Cathepsin L-like precursor	0.0225	0.1577	0.1577
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0151	0.0587	0.0525
Echinococcus multilocularis	cysteine protease	0.0225	0.1577	0.1522
Onchocerca volvulus	Cathepsin L homolog	0.0225	0.1577	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Giardia lamblia	Cathepsin B precursor	0.0307	0.2672	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0856	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0151	0.0587	0.1291
Onchocerca volvulus		0.0225	0.1577	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0151	0.0587	0.1291
Loa Loa (eye worm)	cathepsin B	0.0307	0.2672	0.2672
Echinococcus multilocularis	cathepsin L cysteine protease	0.0225	0.1577	0.1522
Plasmodium vivax	vivapain-2	0.0225	0.1577	1
Toxoplasma gondii	cathepsin CPL	0.0225	0.1577	0.4749
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0151	0.0587	0.1291
Onchocerca volvulus		0.0225	0.1577	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0225	0.1577	0.1577
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Brugia malayi	Cathepsin L-like precursor	0.0159	0.0691	0.0691
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0151	0.0587	0.5
Leishmania major	cathepsin L-like protease	0.0225	0.1577	0.4749
Brugia malayi	eukaryotic initiation factor 4A	0.0151	0.0587	0.0587
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0225	0.1577	1
Leishmania major	cysteine peptidase A (CPA)	0.0225	0.1577	0.4749
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0128	0.0278	0.0278
Entamoeba histolytica	cysteine proteinase, putative	0.0225	0.1577	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0225	0.1577	0.1577
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0151	0.0587	0.1291
Onchocerca volvulus	Cathepsin L homolog	0.0225	0.1577	1
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0151	0.0587	0.0318
Brugia malayi	Cathepsin L-like precursor	0.0225	0.1577	0.1577
Leishmania major	cathepsin L-like protease	0.0225	0.1577	0.4749
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0225	0.1577	1
Loa Loa (eye worm)	DEAH box polypeptide 35	0.038	0.3648	0.3648
Brugia malayi	Cathepsin L-like precursor	0.0225	0.1577	0.1577
Loa Loa (eye worm)	hypothetical protein	0.0225	0.1577	0.1577
Plasmodium vivax	vivapain-2	0.0225	0.1577	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0225	0.1577	0.5427
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0225	0.1577	0.5427
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0307	0.2672	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Brugia malayi	Cathepsin L-like precursor	0.0159	0.0691	0.0691
Brugia malayi	cathepsin L-like precursor	0.0159	0.0691	0.0691
Brugia malayi	Probable ATP-dependent helicase DHX35	0.038	0.3648	0.3648
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0225	0.1577	0.5427
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0225	0.1577	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0225	0.1577	0.1337
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0133	0.0345	0.0345
Entamoeba histolytica	cysteine protease, putative	0.0225	0.1577	1
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0587	0.0587
Schistosoma mansoni	cathepsin F (C01 family)	0.0225	0.1577	0.1577
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0159	0.0691	0.0691
Trypanosoma cruzi	cysteine peptidase, putative	0.0225	0.1577	0.1337
Onchocerca volvulus		0.0225	0.1577	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0225	0.1577	0.5427
Leishmania major	cathepsin L-like protease	0.0225	0.1577	0.4749
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0128	0.0278	0.0278
Plasmodium vivax	RNA helicase-1, putative	0.0151	0.0587	0.2379
Brugia malayi	Papain family cysteine protease containing protein	0.0225	0.1577	0.1577
Leishmania major	cathepsin L-like protease	0.0225	0.1577	0.4749
Loa Loa (eye worm)	hypothetical protein	0.038	0.3648	0.3648
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0151	0.0587	0.0587
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0133	0.0345	0.0345
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0691	0.0691

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 14.72 uM	In vitro anti-cancer activity against SGC-7901 cell	ChEMBL.	14505641
IC50 (functional)	= 14.72 uM	In vitro anti-cancer activity against SGC-7901 cell	ChEMBL.	14505641

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	14505641

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 201572