TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 341.359 | Formula: C17H12FN3O2S
H donors: 2 H acceptors: 2 LogP: 2.57 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cc2c(cc1c1ccc[nH]1)n(C1CC1)c1c(c2=O)c(=O)[nH]s1
InChi: 1S/C17H12FN3O2S/c18-11-6-10-13(7-9(11)12-2-1-5-19-12)21(8-3-4-8)17-14(15(10)22)16(23)20-24-17/h1-2,5-8,19H,3-4H2,(H,20,23)
InChiKey: FKWGLPTZAGIYTG-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

Species	Target name	Source	Bibliographic reference
Staphylococcus aureus	Topoisomerase IV subunit A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Chlamydia trachomatis	DNA gyrase subunit A	Topoisomerase IV subunit A	800 aa	723 aa	40.0 %
Treponema pallidum	DNA gyrase, subunit A (gyrA)	Topoisomerase IV subunit A	800 aa	716 aa	40.6 %
Wolbachia endosymbiont of Brugia malayi	DNA gyrase subunit A	Topoisomerase IV subunit A	800 aa	730 aa	36.8 %
Mycobacterium tuberculosis	DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	Topoisomerase IV subunit A	800 aa	775 aa	37.3 %
Mycobacterium ulcerans	DNA gyrase subunit A	Topoisomerase IV subunit A	800 aa	775 aa	37.5 %
Mycobacterium leprae	Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase)	Topoisomerase IV subunit A	800 aa	676 aa	33.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Leishmania major	cathepsin L-like protease	0.0552	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0552	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0552	1	1
Loa Loa (eye worm)	cysteine protease	0.0552	1	1
Brugia malayi	Cathepsin L-like precursor	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0552	1	1
Toxoplasma gondii	cathepsin CPL	0.0552	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Onchocerca volvulus		0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0552	1	1
Entamoeba histolytica	cysteine protease, putative	0.0552	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.037	0.5269	0.5061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Echinococcus granulosus	cathepsin l1	0.0552	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Onchocerca volvulus		0.0552	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Brugia malayi	Cathepsin L-like precursor	0.037	0.5269	0.5061
Trypanosoma cruzi	cruzipain precursor, putative	0.0552	1	1
Leishmania major	cathepsin L-like protease	0.0552	1	0.5
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0285	0.3062	0.2757
Brugia malayi	cathepsin L-like precursor	0.037	0.5269	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0552	1	1
Leishmania major	cathepsin L-like protease	0.0552	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Loa Loa (eye worm)	fibroinase	0.0552	1	1
Leishmania major	cathepsin L-like protease	0.0552	1	0.5
Mycobacterium tuberculosis	DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase)	0.0166	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0285	0.3062	0.2757
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0285	0.3062	0.3062
Onchocerca volvulus	Cathepsin L homolog	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0552	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0552	1	1
Mycobacterium ulcerans	DNA gyrase subunit A	0.0166	0	0.5
Onchocerca volvulus		0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0552	1	1
Echinococcus multilocularis	cysteine protease	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0552	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Leishmania major	cathepsin L-like protease	0.0552	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.037	0.5269	0.5061
Echinococcus granulosus	cathepsin l1	0.037	0.5269	0.3182
Brugia malayi	Papain family cysteine protease containing protein	0.0552	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0552	1	1
Brugia malayi	Cathepsin L-like precursor	0.0552	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0552	1	1
Leishmania major	cathepsin L-like protease	0.0552	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0552	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0552	1	1
Echinococcus multilocularis	cysteine protease	0.0552	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0285	0.3062	0.2757
Entamoeba histolytica	cysteine proteinase, putative	0.0552	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Plasmodium vivax	unspecified product	0.0183	0.0421	0.0421
Schistosoma mansoni	cathepsin F (C01 family)	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0552	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0285	0.3062	0.2757
Onchocerca volvulus		0.0552	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Leishmania major	cathepsin L-like protease	0.0552	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.037	0.5269	0.5061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0552	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0552	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0552	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0552	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.037	0.5269	0.5061
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.037	0.5269	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0552	1	1
Leishmania major	cathepsin L-like protease	0.0552	1	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0552	1	1
Treponema pallidum	DNA gyrase, subunit A (gyrA)	0.0166	0	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0552	1	1
Loa Loa (eye worm)	hypothetical protein	0.037	0.5269	0.5061
Plasmodium vivax	vivapain-3	0.0285	0.3062	0.3062
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0552	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0285	0.3062	0.2757
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0552	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0285	0.3062	0.2757
Brugia malayi	Cathepsin L-like precursor	0.0552	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0552	1	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0552	1	1
Onchocerca volvulus		0.0552	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.037	0.5269	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0285	0.3062	0.2757
Chlamydia trachomatis	DNA gyrase subunit A	0.0166	0	0.5
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0285	0.3062	0.2757
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0552	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0552	1	1
Brugia malayi	Cathepsin L-like precursor	0.037	0.5269	0.5061
Plasmodium vivax	vivapain-2	0.0552	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.037	0.5269	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0552	1	1
Wolbachia endosymbiont of Brugia malayi	DNA gyrase subunit A	0.0166	0	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0285	0.3062	0.2757
Onchocerca volvulus		0.0552	1	1
Brugia malayi	Cathepsin L-like precursor	0.0552	1	1
Loa Loa (eye worm)	ctsf protein	0.0552	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0552	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0285	0.3062	0.2757
Plasmodium vivax	vivapain-2	0.0552	1	1
Plasmodium vivax	vivapain-1	0.0285	0.3062	0.3062
Onchocerca volvulus	Cathepsin F homolog	0.0552	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0552	1	1
Plasmodium vivax	unspecified product	0.0285	0.3062	0.3062
Onchocerca volvulus		0.0552	1	1
Loa Loa (eye worm)	hypothetical protein	0.037	0.5269	0.5061

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 23 uM	Cytotoxicity against Hep2 cell line	ChEMBL.	16337789
CC50 (functional)	= 23 uM	Cytotoxicity against Hep2 cell line	ChEMBL.	16337789
IC50 (binding)	= 9.9 uM	Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4	ChEMBL.	16337789
IC50 (binding)	= 9.9 uM	Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4	ChEMBL.	16337789
MIC (functional)	= 0.06 ug ml-1	Antibacterial activity against Staphylococcus aureus ATCC 29213	ChEMBL.	16337789
MIC (functional)	= 1 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922	ChEMBL.	16337789
MIC (functional)	= 1 ug ml-1	Antibacterial activity against Escherichia coli ATCC 25922	ChEMBL.	16337789
MIC (functional)	= 16 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC 700699	ChEMBL.	16337789

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: CHEMBL203851

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 353351