Detailed information for compound 308223

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  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0563 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.01 0.1134 0.2981
Onchocerca volvulus 0.0073 0.0602 0.1435
Echinococcus granulosus cysteine protease 0.006 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0073 0.0602 0.0602
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
Trypanosoma cruzi cysteine peptidase, putative 0.0148 0.2043 0.2043
Plasmodium falciparum cysteine proteinase falcipain 3 0.01 0.1134 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0563 1 1
Plasmodium vivax vivapain-2 0.01 0.1134 1
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
Trypanosoma cruzi cysteine protease, putative 0.006 0.0354 0.0354
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0563 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0563 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0073 0.0602 0.0602
Schistosoma mansoni cathepsin F (C01 family) 0.01 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.0109 0.1302 0.1302
Onchocerca volvulus Cathepsin L homolog 0.01 0.1134 1
Loa Loa (eye worm) calpain family protein 1 0.0109 0.1302 0.1302
Echinococcus multilocularis cathepsin L cysteine protease 0.01 0.1134 0.1134
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0196 0.297 0.297
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0073 0.0602 0.0948
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0114 0.1397 0.1397
Brugia malayi Cathepsin L-like precursor 0.0073 0.0602 0.0602
Echinococcus multilocularis cysteine protease 0.01 0.1134 0.1134
Leishmania major cathepsin L-like protease 0.01 0.1134 0.3818
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
Echinococcus granulosus cathepsin b 0.0563 1 1
Onchocerca volvulus 0.01 0.1134 1
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
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Plasmodium vivax unspecified product 0.006 0.0354 0.3125
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0148 0.2043 0.6878
Giardia lamblia Cathepsin B precursor 0.0196 0.297 0.5
Echinococcus multilocularis cathepsin L cysteine protease 0.01 0.1134 0.1134
Loa Loa (eye worm) cathepsin B 0.0196 0.297 0.297
Loa Loa (eye worm) cysteine protease 0.01 0.1134 0.1134
Trypanosoma cruzi cysteine proteinase, putative 0.006 0.0354 0.0354
Entamoeba histolytica cysteine protease, putative 0.01 0.1134 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.006 0.0354 0.0354
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0109 0.1302 0.1302
Onchocerca volvulus 0.01 0.1134 1
Entamoeba histolytica cysteine proteinase, putative 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 Papain family cysteine protease containing protein 0.01 0.1134 0.1134
Brugia malayi Cathepsin L-like precursor 0.0073 0.0602 0.0602
Brugia malayi Cathepsin L-like cysteine proteinase 0.0073 0.0602 0.0602
Giardia lamblia Cathepsin B precursor 0.0196 0.297 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.01 0.1134 0.2981
Brugia malayi Cathepsin L-like precursor 0.01 0.1134 0.1134
Trypanosoma cruzi cysteine proteinase, putative 0.006 0.0354 0.0354
Trypanosoma brucei cysteine peptidase C (CPC) 0.0196 0.297 1
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
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.01 0.1134 0.2981
Echinococcus multilocularis calpain family protein 1, d 0.008 0.0751 0.0751
Echinococcus multilocularis calpain A 0.0114 0.1397 0.1397
Leishmania major cathepsin L-like protease 0.01 0.1134 0.3818
Brugia malayi calpain family protein 1 0.0109 0.1302 0.1302
Brugia malayi Papain family cysteine protease containing protein 0.006 0.0354 0.0354
Onchocerca volvulus 0.01 0.1134 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0.3655 0.5
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
Loa Loa (eye worm) hypothetical protein 0.0097 0.1065 0.1065
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
Loa Loa (eye worm) ctsf protein 0.01 0.1134 0.1134
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Loa Loa (eye worm) fibroinase 0.01 0.1134 0.1134
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Brugia malayi calpain family protein 1 0.0109 0.1302 0.1302
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0073 0.0602 0.0948
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0563 1 1
Echinococcus granulosus cathepsin L 0.006 0.0354 0.0354
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
Trypanosoma cruzi cruzipain precursor, putative 0.0148 0.2043 0.2043
Echinococcus multilocularis cathepsin b 0.0563 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0563 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0602 0.0602
Onchocerca volvulus 0.01 0.1134 1
Leishmania major cathepsin L-like protease 0.01 0.1134 0.3818
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0196 0.297 1
Brugia malayi Cathepsin L-like precursor 0.01 0.1134 0.1134
Toxoplasma gondii cathepsin B 0.0196 0.297 1
Brugia malayi Papain family cysteine protease containing protein 0.006 0.0354 0.0354
Trypanosoma cruzi major cysteine proteinase, putative 0.0079 0.0732 0.0732
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0148 0.2043 0.6878
Echinococcus granulosus cathepsin L cysteine protease 0.006 0.0354 0.0354
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0114 0.1397 0.1397
Onchocerca volvulus 0.01 0.1134 1
Trypanosoma cruzi cysteine peptidase, putative 0.0148 0.2043 0.2043
Plasmodium falciparum cysteine proteinase falcipain 2b 0.01 0.1134 1
Entamoeba histolytica cysteine proteinase, putative 0.0073 0.0602 0.3182
Echinococcus granulosus cathepsin b 0.0563 1 1
Echinococcus multilocularis cathepsin b 0.0563 1 1
Echinococcus granulosus cathepsin l1 0.0073 0.0602 0.0602
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0196 0.297 1
Echinococcus granulosus cathepsin l1 0.01 0.1134 0.1134
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.006 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0068 0.0513 0.0513
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Plasmodium vivax vivapain-1 0.006 0.0354 0.3125
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.01 0.1134 0.2981
Loa Loa (eye worm) calpain family protein 1 0.008 0.0751 0.0751
Loa Loa (eye worm) hypothetical protein 0.01 0.1134 0.1134
Echinococcus granulosus calpain A 0.0114 0.1397 0.1397
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0148 0.2043 0.6878
Trypanosoma cruzi cysteine peptidase, putative 0.006 0.0354 0.0354
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
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Echinococcus multilocularis cathepsin l cysteine peptidase 0.01 0.1134 0.1134
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.01 0.1134 0.2981
Brugia malayi Cathepsin L-like precursor 0.01 0.1134 0.1134
Echinococcus granulosus cathepsin L cysteine proteinase 0.01 0.1134 0.1134
Leishmania major cathepsin L-like protease 0.01 0.1134 0.3818
Leishmania major cathepsin L-like protease 0.01 0.1134 0.3818
Leishmania major cathepsin L-like protease 0.0148 0.2043 0.6878
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
Plasmodium falciparum cysteine proteinase falcipain 2a 0.01 0.1134 1
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
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.01 0.1134 0.1134
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.012 0.1512 0.1512
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
Plasmodium vivax vivapain-3 0.006 0.0354 0.3125
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Echinococcus multilocularis cathepsin l cysteine peptidase 0.01 0.1134 0.1134
Schistosoma mansoni cathepsin F (C01 family) 0.01 0.1134 0.1134
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0114 0.1397 0.1397
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.01 0.1134 0.2981
Onchocerca volvulus 0.01 0.1134 1
Trypanosoma cruzi cysteine peptidase, putative 0.01 0.1134 0.1134
Loa Loa (eye worm) hypothetical protein 0.008 0.0751 0.0751
Onchocerca volvulus Cathepsin F homolog 0.01 0.1134 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.006 0.0354 0.0354
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.006 0.0354 0.0354
Entamoeba histolytica cysteine proteinase, putative 0.01 0.1134 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0196 0.297 0.297
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.01 0.1134 0.2981
Loa Loa (eye worm) hypothetical protein 0.0073 0.0602 0.0602
Echinococcus granulosus cathepsin l cysteine peptidase 0.01 0.1134 0.1134
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0114 0.1397 0.1397
Leishmania major cysteine peptidase A (CPA) 0.01 0.1134 0.3818
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Plasmodium vivax vivapain-2 0.01 0.1134 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Leishmania major cathepsin L-like protease 0.0148 0.2043 0.6878
Echinococcus multilocularis cysteine protease 0.01 0.1134 0.1134
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.01 0.1134 0.2981
Loa Loa (eye worm) papain family cysteine protease containing protein 0.01 0.1134 0.1134
Giardia lamblia Cathepsin B precursor 0.0196 0.297 0.5
Leishmania major cathepsin L-like protease 0.0148 0.2043 0.6878

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

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.