TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 440.404 | Formula: C20H13FN4O5S
H donors: 2 H acceptors: 6 LogP: 3.85 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)CNC(=O)c1c(O)c2ncsc2n(c1=O)c1cccc(c1)[N+](=O)[O-]
InChi: 1S/C20H13FN4O5S/c21-12-6-4-11(5-7-12)9-22-18(27)15-17(26)16-20(31-10-23-16)24(19(15)28)13-2-1-3-14(8-13)25(29)30/h1-8,10,26H,9H2,(H,22,27)
InChiKey: WZUINEFXKXTGHH-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
Loa Loa (eye worm)	cysteine protease	0.0128	0.0122	0.0122
Leishmania major	cathepsin L-like protease	0.0128	0.0122	0.0122
Leishmania major	metacaspase, putative	0.0261	0.1802	0.1802
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0261	0.1802	0.1802
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0261	0.1802	0.1802
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0315	0.2481	0.2481
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Mycobacterium ulcerans	proteasome PrcB	0.091	1	0.5
Leishmania major	cathepsin L-like protease	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Loa Loa (eye worm)	fibroinase	0.0128	0.0122	0.0122
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0128	0.0122	0.0122
Echinococcus multilocularis	proteasome (prosome, macropain)	0.091	1	1
Trypanosoma cruzi	metacaspase 5, putative	0.0261	0.1802	0.1802
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Plasmodium falciparum	metacaspase 1	0.0261	0.1802	0.1701
Loa Loa (eye worm)	hypothetical protein	0.0545	0.5393	0.5393
Echinococcus multilocularis	caspase 3	0.0216	0.1228	0.112
Trypanosoma cruzi	cysteine peptidase, putative	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Echinococcus multilocularis	caspase	0.0477	0.4531	0.4464
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0128	0.0122	0.0122
Trypanosoma brucei	metacaspase	0.0261	0.1802	0.1802
Trypanosoma brucei	metacaspase MCA3	0.0261	0.1802	0.1802
Brugia malayi	Cell death protein 3 precursor	0.0545	0.5393	0.5337
Toxoplasma gondii	cathepsin CPL	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0128	0.0122	0.0122
Trichomonas vaginalis	conserved hypothetical protein	0.0261	0.1802	0.1802
Plasmodium vivax	proteasome subunit beta type-5, putative	0.091	1	1
Loa Loa (eye worm)	hypothetical protein	0.0315	0.2481	0.2481
Loa Loa (eye worm)	hypothetical protein	0.0284	0.209	0.209
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0261	0.1802	0.1802
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Trypanosoma cruzi	cysteine peptidase, putative	0.0128	0.0122	0.0122
Brugia malayi	hypothetical protein	0.0284	0.209	0.1993
Schistosoma mansoni	caspase-3 (C14 family)	0.0477	0.4531	0.4531
Trypanosoma cruzi	metacaspase, putative	0.0261	0.1802	0.1802
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0261	0.1802	0.1802
Leishmania major	cathepsin L-like protease	0.0128	0.0122	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0261	0.1802	0.1802
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0261	0.1802	0.1802
Leishmania major	cathepsin L-like protease	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0261	0.1802	0.1802
Schistosoma mansoni	caspase-7 (C14 family)	0.0545	0.5393	0.5393
Trypanosoma cruzi	cysteine peptidase, putative	0.0128	0.0122	0.0122
Echinococcus granulosus	cathepsin b	0.0315	0.2481	0.2388
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0261	0.1802	0.1802
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0477	0.4531	0.4464
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Plasmodium falciparum	proteasome subunit beta type-5	0.091	1	1
Echinococcus multilocularis	caspase 8	0.0261	0.1802	0.1701
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0128	0.0122	0.0122
Echinococcus granulosus	proteasome prosome macropain	0.091	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0261	0.1802	0.1802
Brugia malayi	hypothetical protein	0.0241	0.1545	0.1441
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Toxoplasma gondii	proteasome subunit beta type, putative	0.091	1	1
Trypanosoma brucei	Metacaspase-4	0.0261	0.1802	0.1802
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0261	0.1802	0.1802
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0315	0.2481	0.2481
Echinococcus multilocularis	caspase 2	0.0545	0.5393	0.5337
Leishmania major	cathepsin L-like protease	0.0128	0.0122	0.0122
Schistosoma mansoni	hypothetical protein	0.0284	0.209	0.209
Leishmania major	cysteine peptidase A (CPA)	0.0128	0.0122	0.0122
Schistosoma mansoni	cathepsin F (C01 family)	0.0128	0.0122	0.0122
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.091	1	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0477	0.4531	0.4531
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Echinococcus granulosus	caspase 2	0.0545	0.5393	0.5337
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0128	0.0122	0.0122
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.091	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0261	0.1802	0.1802
Trypanosoma brucei	metacaspase MCA2	0.0261	0.1802	0.1802
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Schistosoma mansoni	cathepsin F (C01 family)	0.0128	0.0122	0.0122
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0128	0.0122	0.0122
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0477	0.4531	0.4464
Trypanosoma cruzi	metacaspase, putative	0.0261	0.1802	0.1802
Leishmania major	cathepsin L-like protease	0.0128	0.0122	0.0122
Echinococcus granulosus	survival motor neuron protein 1	0.0241	0.1545	0.1441
Trypanosoma cruzi	metacaspase, putative	0.0261	0.1802	0.1802
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0284	0.209	0.1993
Brugia malayi	cathepsin B-like cysteine proteinase	0.0315	0.2481	0.2388
Leishmania major	cathepsin L-like protease	0.0128	0.0122	0.0122
Echinococcus granulosus	caspase	0.0477	0.4531	0.4464
Trichomonas vaginalis	conserved hypothetical protein	0.0261	0.1802	0.1802
Trichomonas vaginalis	conserved hypothetical protein	0.0261	0.1802	0.1802
Echinococcus multilocularis	cathepsin b	0.0315	0.2481	0.2388
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.091	1	1
Plasmodium falciparum	metacaspase-like protein	0.0261	0.1802	0.1701
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0261	0.1802	0.1802
Leishmania major	cathepsin L-like protease	0.0128	0.0122	0.0122
Trichomonas vaginalis	conserved hypothetical protein	0.0261	0.1802	0.1802
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0261	0.1802	0.1701
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0128	0.0122	0.0122
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Leishmania major	proteasome beta 5 subunit, putative	0.091	1	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0261	0.1802	0.1802
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0128	0.0122	0.0122
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.091	1	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0128	0.0122	0.0122
Trypanosoma brucei	metacaspase 5, putative	0.0261	0.1802	0.1802
Echinococcus multilocularis	survival motor neuron protein 1	0.0241	0.1545	0.1441
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Echinococcus granulosus	caspase 8	0.0261	0.1802	0.1701
Loa Loa (eye worm)	ctsf protein	0.0128	0.0122	0.0122
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.091	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0261	0.1802	0.1802
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.091	1	1
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.091	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Trypanosoma cruzi	metacaspase, putative	0.0261	0.1802	0.1802
Echinococcus granulosus	apoptotic protease activating factor 1	0.0284	0.209	0.1993
Echinococcus granulosus	cathepsin b	0.0315	0.2481	0.2388
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0261	0.1802	0.1802
Loa Loa (eye worm)	hypothetical protein	0.0241	0.1545	0.1545
Echinococcus granulosus	caspase 3	0.0216	0.1228	0.112
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.091	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0261	0.1802	0.1701
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0128	0.0122	0.0122
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0122	0.0122
Trypanosoma cruzi	cysteine peptidase, putative	0.0128	0.0122	0.0122
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0315	0.2481	0.2481
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0128	0.0122	0.0122
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.091	1	1
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.091	1	0.5
Trypanosoma cruzi	metacaspase 5, putative	0.0261	0.1802	0.1802
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0315	0.2481	0.2481
Trichomonas vaginalis	conserved hypothetical protein	0.0261	0.1802	0.1802
Onchocerca volvulus	Cell death protein 3 homolog	0.0545	0.5393	1
Plasmodium vivax	metacaspase 1, putative	0.0261	0.1802	0.1701
Echinococcus multilocularis	cathepsin b	0.0315	0.2481	0.2388
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0315	0.2481	0.2481
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0128	0.0122	0.0122
Onchocerca volvulus		0.0284	0.209	0.3734

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 17 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 412572