TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.037 | Formula: C14H12BBrN2O3S
H donors: 1 H acceptors: 3 LogP: 3.47 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)S(=O)(=O)N1N=Cc2c(B1O)cccc2Br
InChi: 1S/C14H12BBrN2O3S/c1-10-5-7-11(8-6-10)22(20,21)18-15(19)13-3-2-4-14(16)12(13)9-17-18/h2-9,19H,1H3
InChiKey: JTGSKVPXYIZCRX-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)	hypothetical protein	0.0097	0.1065	0.1065
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0196	0.297	1
Giardia lamblia	Cathepsin B precursor	0.0196	0.297	0.5
Plasmodium vivax	vivapain-2	0.01	0.1134	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0148	0.2043	0.2043
Entamoeba histolytica	cysteine proteinase, putative	0.0073	0.0602	0.3182
Brugia malayi	Papain family cysteine protease containing protein	0.006	0.0354	0.0354
Entamoeba histolytica	cysteine protease, putative	0.01	0.1134	1
Onchocerca volvulus		0.01	0.1134	1
Onchocerca volvulus		0.01	0.1134	1
Onchocerca volvulus		0.01	0.1134	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0073	0.0602	0.0602
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0196	0.297	1
Onchocerca volvulus		0.01	0.1134	1
Leishmania major	cathepsin L-like protease	0.0148	0.2043	0.6878
Plasmodium vivax	vivapain-1	0.006	0.0354	0.3125
Entamoeba histolytica	cysteine proteinase, putative	0.01	0.1134	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.01	0.1134	0.1134
Leishmania major	cathepsin L-like protease	0.0148	0.2043	0.6878
Echinococcus multilocularis	calpain family protein 1, d	0.008	0.0751	0.0751
Brugia malayi	calpain family protein 1	0.0109	0.1302	0.1302
Trypanosoma cruzi	major cysteine proteinase, putative	0.0079	0.0732	0.0732
Entamoeba histolytica	cysteine proteinase, putative	0.01	0.1134	1
Onchocerca volvulus		0.01	0.1134	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0563	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Echinococcus granulosus	cathepsin b	0.0563	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Onchocerca volvulus		0.0073	0.0602	0.1435
Loa Loa (eye worm)	hypothetical protein	0.008	0.0751	0.0751
Plasmodium vivax	vivapain-3	0.006	0.0354	0.3125
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.01	0.1134	0.2981
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.0354	0.1193
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.01	0.1134	0.2981
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.006	0.0354	0.0354
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.3655	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Echinococcus granulosus	cathepsin l cysteine peptidase	0.01	0.1134	0.1134
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.01	0.1134	0.2981
Loa Loa (eye worm)	hypothetical protein	0.0109	0.1302	0.1302
Schistosoma mansoni	cathepsin F (C01 family)	0.01	0.1134	0.1134
Echinococcus granulosus	cathepsin b	0.0563	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0563	1	1
Onchocerca volvulus	Cathepsin L homolog	0.01	0.1134	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Echinococcus multilocularis	cathepsin L	0.006	0.0354	0.0354
Trypanosoma cruzi	cysteine peptidase, putative	0.0148	0.2043	0.2043
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0602	0.0602
Loa Loa (eye worm)	hypothetical protein	0.01	0.1134	0.1134
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0602	0.0948
Trypanosoma cruzi	cysteine peptidase, putative	0.0148	0.2043	0.2043
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0196	0.297	0.297
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0196	0.297	0.297
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.01	0.1134	0.2981
Leishmania major	cathepsin L-like protease	0.01	0.1134	0.3818
Loa Loa (eye worm)	hypothetical protein	0.0563	1	1
Brugia malayi	Cathepsin L-like precursor	0.01	0.1134	0.1134
Echinococcus granulosus	cathepsin L cysteine protease	0.006	0.0354	0.0354
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0114	0.1397	0.1397
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0114	0.1397	0.1397
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0602	0.0602
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.012	0.1512	0.1512
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.01	0.1134	0.2981
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Giardia lamblia	Cathepsin B precursor	0.0196	0.297	0.5
Echinococcus granulosus	calpain A	0.0114	0.1397	0.1397
Schistosoma mansoni	cathepsin F (C01 family)	0.0073	0.0602	0.0602
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Echinococcus multilocularis	calpain A	0.0114	0.1397	0.1397
Trypanosoma cruzi	cysteine peptidase, putative	0.006	0.0354	0.0354
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.01	0.1134	0.2981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.01	0.1134	0.2981
Brugia malayi	Cathepsin L-like precursor	0.01	0.1134	0.1134
Trypanosoma cruzi	cysteine peptidase, putative	0.0148	0.2043	0.2043
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Echinococcus multilocularis	cathepsin b	0.0563	1	1
Echinococcus multilocularis	cathepsin b	0.0563	1	1
Loa Loa (eye worm)	cathepsin B	0.0196	0.297	0.297
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0114	0.1397	0.1397
Plasmodium vivax	vivapain-2	0.01	0.1134	1
Loa Loa (eye worm)	calpain family protein 1	0.0109	0.1302	0.1302
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.01	0.1134	1
Trypanosoma cruzi	cysteine peptidase, putative	0.01	0.1134	0.1134
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0563	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Echinococcus multilocularis	cysteine protease	0.01	0.1134	0.1134
Echinococcus granulosus	cathepsin L	0.006	0.0354	0.0354
Plasmodium vivax	unspecified product	0.006	0.0354	0.3125
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0563	1	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0602	0.0602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0073	0.0602	0.0948
Giardia lamblia	Cathepsin B precursor	0.0196	0.297	0.5
Loa Loa (eye worm)	ctsf protein	0.01	0.1134	0.1134
Leishmania major	cathepsin L-like protease	0.01	0.1134	0.3818
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.01	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0513	0.0513
Echinococcus granulosus	cathepsin l1	0.01	0.1134	0.1134
Leishmania major	cathepsin L-like protease	0.0148	0.2043	0.6878
Brugia malayi	Cathepsin L-like precursor	0.01	0.1134	0.1134
Onchocerca volvulus	Cathepsin F homolog	0.01	0.1134	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.01	0.1134	0.1134
Onchocerca volvulus	Cathepsin L homolog	0.01	0.1134	1
Toxoplasma gondii	cathepsin B	0.0196	0.297	1
Schistosoma mansoni	cathepsin F (C01 family)	0.01	0.1134	0.1134
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.006	0.0354	0.0354
Trypanosoma cruzi	cysteine protease, putative	0.006	0.0354	0.0354
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0114	0.1397	0.1397
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.006	0.0354	0.0354
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Brugia malayi	Cathepsin L-like precursor	0.01	0.1134	0.1134
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.01	0.1134	0.2981
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Onchocerca volvulus		0.01	0.1134	1
Echinococcus granulosus	cysteine protease	0.006	0.0354	0.0354
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Echinococcus multilocularis	cathepsin L cysteine protease	0.01	0.1134	0.1134
Echinococcus multilocularis	cathepsin L cysteine protease	0.01	0.1134	0.1134
Brugia malayi	Cathepsin L-like precursor	0.01	0.1134	0.1134
Trypanosoma cruzi	cysteine proteinase, putative	0.006	0.0354	0.0354
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.006	0.0354	0.0354
Brugia malayi	calpain family protein 1	0.0109	0.1302	0.1302
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Brugia malayi	Cathepsin L-like precursor	0.01	0.1134	0.1134
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.01	0.1134	0.2981
Leishmania major	cathepsin L-like protease	0.01	0.1134	0.3818
Brugia malayi	Papain family cysteine protease containing protein	0.006	0.0354	0.0354
Loa Loa (eye worm)	fibroinase	0.01	0.1134	0.1134
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0148	0.2043	0.6878
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.006	0.0354	0.1193
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0563	1	1
Leishmania major	cathepsin L-like protease	0.01	0.1134	0.3818
Echinococcus granulosus	cathepsin L cysteine proteinase	0.01	0.1134	0.1134
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0109	0.1302	0.1302
Loa Loa (eye worm)	cysteine protease	0.01	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0602	0.0602
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.01	0.1134	0.2981
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.01	0.1134	0.2981
Leishmania major	cysteine peptidase A (CPA)	0.01	0.1134	0.3818
Plasmodium falciparum	cysteine proteinase falcipain 3	0.01	0.1134	1
Onchocerca volvulus		0.01	0.1134	1
Brugia malayi	cathepsin L-like precursor	0.0073	0.0602	0.0602
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0602	0.0602
Echinococcus multilocularis	cysteine protease	0.01	0.1134	0.1134
Trypanosoma cruzi	cysteine proteinase, putative	0.006	0.0354	0.0354
Brugia malayi	Papain family cysteine protease containing protein	0.01	0.1134	0.1134
Loa Loa (eye worm)	calpain family protein 1	0.008	0.0751	0.0751
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0196	0.297	1
Leishmania major	cathepsin L-like protease	0.01	0.1134	0.3818
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.01	0.1134	0.1134
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.01	0.1134	0.2981
Echinococcus granulosus	cathepsin l1	0.0073	0.0602	0.0602
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.01	0.1134	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 100 mg kg-1	Antibacterial activity againist E. coli 120 infected NMRI mice after peroral administration	ChEMBL.	6379179
ED50 (functional)	> 100 mg kg-1	Antibacterial activity againist E. coli 120 infected NMRI mice after peroral administration	ChEMBL.	6379179
MIC (functional)	> 50 ug ml-1	Minimum inhibitory concentration of compound against Escherichia coli delta 120	ChEMBL.	6379179
MIC (functional)	> 50 ug ml-1	Minimum inhibitory concentration of compound against Salmonella typhimurium delta 119	ChEMBL.	6379179
MIC (functional)	> 50 ug ml-1	Minimum inhibitory concentration of compound against Escherichia coli delta 120	ChEMBL.	6379179

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: CHEMBL367270

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 308223