TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.405 | Formula: C21H13F4N3O3S
H donors: 2 H acceptors: 4 LogP: 4.91 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)CNC(=O)c1c(O)c2ncsc2n(c1=O)c1cccc(c1)C(F)(F)F
InChi: 1S/C21H13F4N3O3S/c22-13-6-4-11(5-7-13)9-26-18(30)15-17(29)16-20(32-10-27-16)28(19(15)31)14-3-1-2-12(8-14)21(23,24)25/h1-8,10,29H,9H2,(H,26,30)
InChiKey: BDBFJONZUXBBHE-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 multilocularis	caspase 3, apoptosis cysteine peptidase	0.0731	0.5561	0.5561
Echinococcus multilocularis	cysteine protease	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0371	0.2258	0.2258
Echinococcus granulosus	apoptotic protease activating factor 1	0.0411	0.2624	0.2624
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.034	0.197	0.197
Echinococcus multilocularis	cathepsin b	0.034	0.197	0.197
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0371	0.2258	0.2258
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.1215	1	1
Echinococcus granulosus	cathepsin l1	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Leishmania major	cathepsin L-like protease	0.0156	0.0286	0.0286
Trichomonas vaginalis	conserved hypothetical protein	0.0371	0.2258	0.2258
Echinococcus multilocularis	cysteine protease	0.0156	0.0286	0.0286
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.034	0.197	0.197
Plasmodium falciparum	proteasome subunit beta type-5	0.1215	1	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0371	0.2258	0.2258
Trypanosoma brucei	metacaspase 5, putative	0.0371	0.2258	0.2258
Loa Loa (eye worm)	hypothetical protein	0.0411	0.2624	0.2624
Trypanosoma brucei	cysteine peptidase C (CPC)	0.013	0.0047	0.0047
Trypanosoma brucei	Metacaspase-4	0.0371	0.2258	0.2258
Leishmania major	cathepsin L-like protease	0.0156	0.0286	0.0286
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0371	0.2258	0.2258
Loa Loa (eye worm)	hypothetical protein	0.0783	0.6032	0.6032
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0156	0.0286	0.0286
Trypanosoma cruzi	cysteine peptidase, putative	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0156	0.0286	0.0286
Schistosoma mansoni	caspase-7 (C14 family)	0.0731	0.5561	0.5561
Leishmania major	proteasome beta 5 subunit, putative	0.1215	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0156	0.0286	0.0286
Loa Loa (eye worm)	cathepsin B	0.013	0.0047	0.0047
Echinococcus multilocularis	cathepsin b	0.034	0.197	0.197
Leishmania major	cathepsin L-like protease	0.0156	0.0286	0.0286
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0156	0.0286	0.0286
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Echinococcus multilocularis	caspase	0.0731	0.5561	0.5561
Brugia malayi	Papain family cysteine protease containing protein	0.0156	0.0286	0.0286
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0156	0.0286	0.0286
Brugia malayi	Cathepsin L-like precursor	0.0156	0.0286	0.0286
Plasmodium vivax	metacaspase 1, putative	0.0371	0.2258	0.2258
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0371	0.2258	0.2258
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.1215	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Leishmania major	cathepsin L-like protease	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Echinococcus granulosus	cathepsin b	0.034	0.197	0.197
Brugia malayi	hypothetical protein	0.0411	0.2624	0.2624
Echinococcus granulosus	cathepsin b	0.034	0.197	0.197
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0371	0.2258	0.2258
Echinococcus multilocularis	proteasome (prosome, macropain)	0.1215	1	1
Onchocerca volvulus	Cell death protein 3 homolog	0.0783	0.6032	1
Entamoeba histolytica	cysteine protease, putative	0.0156	0.0286	0.0286
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.1215	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Schistosoma mansoni	hypothetical protein	0.0411	0.2624	0.2624
Brugia malayi	Cathepsin L-like precursor	0.0156	0.0286	0.0286
Echinococcus multilocularis	caspase 8	0.0371	0.2258	0.2258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0371	0.2258	0.2258
Trichomonas vaginalis	conserved hypothetical protein	0.0371	0.2258	0.2258
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.1215	1	1
Trypanosoma cruzi	metacaspase, putative	0.0371	0.2258	0.2258
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.1215	1	1
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.1215	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Trypanosoma cruzi	cysteine peptidase, putative	0.0156	0.0286	0.0286
Trichomonas vaginalis	conserved hypothetical protein	0.0371	0.2258	0.2258
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0156	0.0286	0.0286
Brugia malayi	Cathepsin L-like precursor	0.0156	0.0286	0.0286
Trypanosoma brucei	metacaspase	0.0371	0.2258	0.2258
Echinococcus multilocularis	survival motor neuron protein 1	0.0281	0.1428	0.1428
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Loa Loa (eye worm)	fibroinase	0.0156	0.0286	0.0286
Toxoplasma gondii	proteasome subunit beta type, putative	0.1215	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Leishmania major	cathepsin L-like protease	0.0156	0.0286	0.0286
Plasmodium vivax	vivapain-2	0.0156	0.0286	0.0286
Toxoplasma gondii	cathepsin B	0.013	0.0047	0.0047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0156	0.0286	0.0286
Toxoplasma gondii	cathepsin CPL	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0156	0.0286	0.0286
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.1215	1	1
Trypanosoma brucei	metacaspase MCA2	0.0371	0.2258	0.2258
Brugia malayi	cathepsin B-like cysteine proteinase	0.034	0.197	0.197
Loa Loa (eye worm)	hypothetical protein	0.0281	0.1428	0.1428
Plasmodium falciparum	metacaspase-like protein	0.0371	0.2258	0.2258
Echinococcus granulosus	caspase 3	0.036	0.2153	0.2153
Schistosoma mansoni	cathepsin F (C01 family)	0.0156	0.0286	0.0286
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.013	0.0047	0.0047
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0371	0.2258	0.2258
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0371	0.2258	0.2258
Trypanosoma cruzi	cysteine peptidase, putative	0.0156	0.0286	0.0286
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0731	0.5561	0.5561
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Brugia malayi	hypothetical protein	0.0281	0.1428	0.1428
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0156	0.0286	0.0286
Echinococcus granulosus	caspase 2	0.0783	0.6032	0.6032
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Trypanosoma cruzi	metacaspase 5, putative	0.0371	0.2258	0.2258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.034	0.197	0.197
Leishmania major	cathepsin L-like protease	0.0156	0.0286	0.0286
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.1215	1	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.034	0.197	0.197
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0371	0.2258	0.2258
Mycobacterium ulcerans	proteasome PrcB	0.1215	1	0.5
Onchocerca volvulus		0.0411	0.2624	0.407
Trypanosoma cruzi	metacaspase, putative	0.0371	0.2258	0.2258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Entamoeba histolytica	cysteine proteinase, putative	0.0156	0.0286	0.0286
Brugia malayi	Cell death protein 3 precursor	0.0783	0.6032	0.6032
Schistosoma mansoni	cathepsin F (C01 family)	0.0156	0.0286	0.0286
Trichomonas vaginalis	conserved hypothetical protein	0.0371	0.2258	0.2258
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0371	0.2258	0.2258
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0411	0.2624	0.2624
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.034	0.197	0.197
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0371	0.2258	0.2258
Giardia lamblia	Cathepsin B precursor	0.013	0.0047	0.0047
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0156	0.0286	0.0286
Trichomonas vaginalis	conserved hypothetical protein	0.0371	0.2258	0.2258
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0156	0.0286	0.0286
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Brugia malayi	Cathepsin L-like precursor	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0156	0.0286	0.0286
Echinococcus multilocularis	cathepsin L cysteine protease	0.0156	0.0286	0.0286
Plasmodium vivax	proteasome subunit beta type-5, putative	0.1215	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0156	0.0286	0.0286
Leishmania major	cathepsin L-like protease	0.0156	0.0286	0.0286
Brugia malayi	Cathepsin L-like precursor	0.0156	0.0286	0.0286
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.1215	1	1
Plasmodium falciparum	metacaspase 1	0.0371	0.2258	0.2258
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.013	0.0047	0.0047
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0156	0.0286	0.0286
Echinococcus granulosus	survival motor neuron protein 1	0.0281	0.1428	0.1428
Leishmania major	cathepsin L-like protease	0.0156	0.0286	0.0286
Echinococcus granulosus	proteasome prosome macropain	0.1215	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0156	0.0286	0.0286
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.1215	1	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0371	0.2258	0.2258
Brugia malayi	Cathepsin L-like precursor	0.0156	0.0286	0.0286
Entamoeba histolytica	cysteine proteinase, putative	0.0156	0.0286	0.0286
Loa Loa (eye worm)	cysteine protease	0.0156	0.0286	0.0286
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.013	0.0047	0.0047
Echinococcus multilocularis	cathepsin L cysteine protease	0.0156	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0286	0.0286
Giardia lamblia	Cathepsin B precursor	0.013	0.0047	0.0047
Trypanosoma brucei	metacaspase MCA3	0.0371	0.2258	0.2258
Echinococcus multilocularis	caspase 2	0.0783	0.6032	0.6032
Plasmodium vivax	hypothetical protein, conserved	0.0371	0.2258	0.2258
Trypanosoma cruzi	metacaspase, putative	0.0371	0.2258	0.2258
Echinococcus multilocularis	caspase 3	0.036	0.2153	0.2153
Echinococcus granulosus	caspase	0.0731	0.5561	0.5561
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.034	0.197	0.197
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0156	0.0286	0.0286
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0371	0.2258	0.2258
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0286	0.0286
Schistosoma mansoni	caspase-3 (C14 family)	0.0731	0.5561	0.5561
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.013	0.0047	0.0047
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0371	0.2258	0.2258
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0371	0.2258	0.2258
Schistosoma mansoni	caspase-7 (C14 family)	0.0783	0.6032	0.6032
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0156	0.0286	0.0286
Loa Loa (eye worm)	ctsf protein	0.0156	0.0286	0.0286
Trypanosoma cruzi	metacaspase 5, putative	0.0371	0.2258	0.2258
Trypanosoma cruzi	metacaspase, putative	0.0371	0.2258	0.2258
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0156	0.0286	0.0286
Echinococcus granulosus	caspase 8	0.0371	0.2258	0.2258
Giardia lamblia	Cathepsin B precursor	0.013	0.0047	0.0047
Plasmodium vivax	vivapain-2	0.0156	0.0286	0.0286
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0156	0.0286	0.0286
Leishmania major	metacaspase, putative	0.0371	0.2258	0.2258

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7 uM	Inhibition of recombinant HIV integrase strand transfer activity	ChEMBL.	16908139

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

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 412573