TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 333.337 | Formula: C15H12FN3O3S
H donors: 2 H acceptors: 4 LogP: 2.46 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)CNC(=O)c1c(O)c2ncsc2n(c1=O)C
InChi: 1S/C15H12FN3O3S/c1-19-14(22)10(12(20)11-15(19)23-7-18-11)13(21)17-6-8-2-4-9(16)5-3-8/h2-5,7,20H,6H2,1H3,(H,17,21)
InChiKey: QHHKPPQTTWXULM-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
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.0153	0.0248
Schistosoma mansoni	caspase-7 (C14 family)	0.1511	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Schistosoma mansoni	hypothetical protein	0.0714	0.4343	0.4343
Brugia malayi	Cathepsin L-like precursor	0.0124	0.0153	0.0153
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0303	0.1428	0.1428
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0714	0.4343	0.4343
Trichomonas vaginalis	conserved hypothetical protein	0.065	0.3888	0.6327
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0968	0.6145	1
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0968	0.6145	0.6145
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Entamoeba histolytica	cysteine proteinase, putative	0.0124	0.0153	0.0248
Echinococcus multilocularis	cathepsin b	0.0303	0.1428	0.1428
Entamoeba histolytica	cysteine protease, putative	0.0124	0.0153	0.0248
Echinococcus granulosus	caspase 8	0.065	0.3888	0.3888
Echinococcus multilocularis	caspase 3	0.0664	0.3987	0.3987
Trypanosoma brucei	metacaspase MCA3	0.065	0.3888	0.6327
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.0153	0.0248
Entamoeba histolytica	cysteine proteinase, putative	0.0124	0.0153	0.0248
Trypanosoma cruzi	metacaspase, putative	0.065	0.3888	0.6327
Brugia malayi	Cathepsin L-like precursor	0.0124	0.0153	0.0153
Echinococcus multilocularis	survival motor neuron protein 1	0.0243	0.0998	0.0998
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Brugia malayi	Proteasome A-type and B-type family protein	0.0968	0.6145	0.6145
Leishmania major	cathepsin L-like protease	0.0124	0.0153	0.0248
Loa Loa (eye worm)	hypothetical protein	0.1511	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.0153	0.0248
Trypanosoma cruzi	cruzipain precursor, putative	0.0124	0.0153	0.0248
Trichomonas vaginalis	conserved hypothetical protein	0.065	0.3888	0.6327
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.0153	0.0248
Schistosoma mansoni	caspase-3 (C14 family)	0.1314	0.8599	0.8599
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.065	0.3888	0.3888
Echinococcus multilocularis	caspase 2	0.1511	1	1
Trypanosoma cruzi	metacaspase 5, putative	0.065	0.3888	0.6327
Trypanosoma cruzi	metacaspase, putative	0.065	0.3888	0.6327
Leishmania major	cathepsin L-like protease	0.0124	0.0153	0.0248
Giardia lamblia	Cathepsin B precursor	0.0114	0.0087	0.0141
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.065	0.3888	0.3888
Trichomonas vaginalis	conserved hypothetical protein	0.065	0.3888	0.6327
Echinococcus granulosus	caspase 2	0.1511	1	1
Trypanosoma cruzi	metacaspase, putative	0.065	0.3888	0.6327
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0303	0.1428	0.1428
Brugia malayi	hypothetical protein	0.0243	0.0998	0.0998
Giardia lamblia	Cathepsin B precursor	0.0114	0.0087	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0153	0.0153
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Leishmania major	cathepsin L-like protease	0.0124	0.0153	0.0248
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Brugia malayi	Cathepsin L-like precursor	0.0124	0.0153	0.0153
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0303	0.1428	0.2324
Brugia malayi	hypothetical protein	0.0714	0.4343	0.4343
Plasmodium vivax	metacaspase 1, putative	0.065	0.3888	0.6327
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0303	0.1428	0.1428
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0968	0.6145	1
Echinococcus granulosus	apoptotic protease activating factor 1	0.0714	0.4343	0.4343
Toxoplasma gondii	cathepsin B	0.0114	0.0087	0.0141
Trypanosoma brucei	metacaspase MCA2	0.065	0.3888	0.6327
Loa Loa (eye worm)	hypothetical protein	0.065	0.3888	0.3888
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.065	0.3888	0.6327
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0124	0.0153	0.0153
Loa Loa (eye worm)	hypothetical protein	0.0303	0.1428	0.1428
Onchocerca volvulus	Cell death protein 3 homolog	0.1511	1	1
Trypanosoma cruzi	metacaspase 5, putative	0.065	0.3888	0.6327
Plasmodium falciparum	metacaspase-like protein	0.065	0.3888	0.6327
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0124	0.0153	0.0248
Leishmania major	cathepsin L-like protease	0.0124	0.0153	0.0248
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.1314	0.8599	0.8599
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.065	0.3888	0.6327
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.1314	0.8599	0.8599
Echinococcus granulosus	proteasome prosome macropain	0.0968	0.6145	0.6145
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124	0.0153	0.0248
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0124	0.0153	0.0153
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0968	0.6145	1
Echinococcus multilocularis	caspase	0.1314	0.8599	0.8599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.065	0.3888	0.6327
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.065	0.3888	0.6327
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0124	0.0153	0.0248
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0968	0.6145	0.5
Plasmodium vivax	vivapain-2	0.0124	0.0153	0.0248
Brugia malayi	Papain family cysteine protease containing protein	0.0124	0.0153	0.0153
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124	0.0153	0.0153
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Echinococcus granulosus	cathepsin b	0.0303	0.1428	0.1428
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0114	0.0087	0.0141
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0968	0.6145	0.6145
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.065	0.3888	0.6327
Brugia malayi	Cathepsin L-like precursor	0.0124	0.0153	0.0153
Echinococcus granulosus	caspase	0.1314	0.8599	0.8599
Leishmania major	cathepsin L-like protease	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.0153	0.0248
Schistosoma mansoni	caspase-7 (C14 family)	0.1314	0.8599	0.8599
Trypanosoma brucei	Metacaspase-4	0.065	0.3888	0.6327
Echinococcus granulosus	survival motor neuron protein 1	0.0243	0.0998	0.0998
Schistosoma mansoni	cathepsin F (C01 family)	0.0124	0.0153	0.0153
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0114	0.0087	0.0087
Trypanosoma brucei	metacaspase 5, putative	0.065	0.3888	0.6327
Trypanosoma brucei	metacaspase	0.065	0.3888	0.6327
Trypanosoma cruzi	metacaspase, putative	0.065	0.3888	0.6327
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0114	0.0087	0.0141
Loa Loa (eye worm)	cysteine protease	0.0124	0.0153	0.0153
Trichomonas vaginalis	conserved hypothetical protein	0.065	0.3888	0.6327
Mycobacterium ulcerans	proteasome PrcB	0.0968	0.6145	0.5
Echinococcus granulosus	cathepsin l1	0.0124	0.0153	0.0153
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0124	0.0153	0.0153
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0114	0.0087	0.0141
Plasmodium vivax	vivapain-2	0.0124	0.0153	0.0248
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.0153	0.0248
Plasmodium vivax	hypothetical protein, conserved	0.065	0.3888	0.6327
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0968	0.6145	1
Echinococcus granulosus	cathepsin b	0.0303	0.1428	0.1428
Leishmania major	cathepsin L-like protease	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.065	0.3888	0.6327
Plasmodium falciparum	metacaspase 1	0.065	0.3888	0.6327
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124	0.0153	0.0153
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0114	0.0087	0.0141
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.065	0.3888	0.6327
Echinococcus granulosus	caspase 3	0.0664	0.3987	0.3987
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.065	0.3888	0.6327
Leishmania major	proteasome beta 5 subunit, putative	0.0968	0.6145	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124	0.0153	0.0153
Toxoplasma gondii	cathepsin CPL	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0968	0.6145	0.5
Giardia lamblia	Cathepsin B precursor	0.0114	0.0087	0.0141
Trichomonas vaginalis	conserved hypothetical protein	0.065	0.3888	0.6327
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0968	0.6145	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124	0.0153	0.0153
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0303	0.1428	0.1428
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0968	0.6145	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Echinococcus multilocularis	caspase 8	0.065	0.3888	0.3888
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.0153	0.0248
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0968	0.6145	0.6145
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0243	0.0998	0.0998
Echinococcus multilocularis	cysteine protease	0.0124	0.0153	0.0153
Plasmodium falciparum	proteasome subunit beta type-5	0.0968	0.6145	1
Trichomonas vaginalis	conserved hypothetical protein	0.065	0.3888	0.6327
Leishmania major	cysteine peptidase A (CPA)	0.0124	0.0153	0.0248
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.065	0.3888	0.6327
Leishmania major	cathepsin L-like protease	0.0124	0.0153	0.0248
Leishmania major	cathepsin L-like protease	0.0124	0.0153	0.0248
Toxoplasma gondii	proteasome subunit beta type, putative	0.0968	0.6145	1
Onchocerca volvulus		0.0714	0.4343	0.4255
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.065	0.3888	0.6327
Leishmania major	metacaspase, putative	0.065	0.3888	0.6327
Echinococcus multilocularis	cathepsin b	0.0303	0.1428	0.1428
Loa Loa (eye worm)	ctsf protein	0.0124	0.0153	0.0153
Loa Loa (eye worm)	fibroinase	0.0124	0.0153	0.0153
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Brugia malayi	Cathepsin L-like precursor	0.0124	0.0153	0.0153
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.065	0.3888	0.6327
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.065	0.3888	0.6327
Loa Loa (eye worm)	cathepsin B	0.0114	0.0087	0.0087
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0124	0.0153	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0714	0.4343	0.4343
Brugia malayi	cathepsin B-like cysteine proteinase	0.0303	0.1428	0.1428
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.0153	0.0248
Schistosoma mansoni	cathepsin F (C01 family)	0.0124	0.0153	0.0153
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.0153	0.0248
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0124	0.0153	0.0153
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Echinococcus multilocularis	cysteine protease	0.0124	0.0153	0.0153
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0968	0.6145	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.0153	0.0248
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.0153	0.0248
Brugia malayi	Cathepsin L-like precursor	0.0124	0.0153	0.0153
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.0153	0.0248

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.7 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 412212