Detailed information for compound 1778842

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.267 | Formula: C17H13BrN2OS
  • H donors: 1 H acceptors: 2 LogP: 4.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1cccc(c1)Br)Nc1scc(n1)c1ccccc1
  • InChi: 1S/C17H13BrN2OS/c18-14-8-4-5-12(9-14)10-16(21)20-17-19-15(11-22-17)13-6-2-1-3-7-13/h1-9,11H,10H2,(H,19,20,21)
  • InChiKey: SWGPHLXAMZWGSO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.0183 0.1403 0.1276
Trypanosoma cruzi cysteine peptidase, putative 0.0093 0.0469 0.0658
Onchocerca volvulus 0.0093 0.0469 0.1217
Onchocerca volvulus 0.0316 0.2773 1
Leishmania major cathepsin L-like protease 0.0093 0.0469 0.0463
Trypanosoma brucei Selenophosphate synthetase 2 0.0062 0.0146 0.0205
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Echinococcus granulosus cathepsin l1 0.0062 0.0149 0.0149
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0093 0.0469 0.0469
Echinococcus multilocularis cysteine protease 0.0093 0.0469 0.0469
Onchocerca volvulus 0.0093 0.0469 0.1217
Brugia malayi Cathepsin L-like precursor 0.0093 0.0469 0.0469
Brugia malayi cathepsin L-like precursor 0.0062 0.0149 0.0149
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0093 0.0469 0.0658
Onchocerca volvulus 0.0146 0.1016 0.3305
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) 0.0183 0.1403 0.1276
Trypanosoma cruzi cysteine peptidase, putative 0.0093 0.0469 0.0658
Entamoeba histolytica cysteine proteinase, putative 0.0093 0.0469 1
Echinococcus multilocularis thymidylate synthase 0.0316 0.2773 0.2773
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1013 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0093 0.0469 0.0658
Schistosoma mansoni cathepsin F (C01 family) 0.0093 0.0469 0.0469
Trichomonas vaginalis conserved hypothetical protein 0.015 0.1058 1
Brugia malayi thymidylate synthase 0.0316 0.2773 0.2773
Echinococcus granulosus cathepsin L cysteine proteinase 0.0093 0.0469 0.0469
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Leishmania major cathepsin L-like protease 0.0093 0.0469 0.0463
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Entamoeba histolytica cysteine proteinase, putative 0.0093 0.0469 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0062 0.0149 0.1409
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0735 0.7117 1
Trypanosoma cruzi selenophosphate synthetase, putative 0.0062 0.0146 0.0205
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.0469 0.4427
Brugia malayi Cathepsin L-like precursor 0.0062 0.0149 0.0149
Onchocerca volvulus Cathepsin F homolog 0.0093 0.0469 0.1217
Echinococcus multilocularis cathepsin L cysteine protease 0.0093 0.0469 0.0469
Chlamydia trachomatis dihydrofolate reductase 0.1013 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0316 0.2773 0.2667
Echinococcus granulosus thymidylate synthase 0.0316 0.2773 0.2773
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0831 0.8113 0.8085
Leishmania major pteridine reductase 1 0.0231 0.19 0.2517
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Leishmania major cathepsin L-like protease 0.0093 0.0469 0.0463
Loa Loa (eye worm) hypothetical protein 0.0062 0.0149 0.0003
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase 0.0183 0.1403 0.1276
Brugia malayi Cathepsin L-like precursor 0.0093 0.0469 0.0469
Brugia malayi Cathepsin L-like precursor 0.0093 0.0469 0.0469
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0093 0.0469 0.0328
Loa Loa (eye worm) cysteine protease 0.0093 0.0469 0.0328
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0093 0.0469 0.0469
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.0469 0.4427
Toxoplasma gondii cathepsin CPL 0.0093 0.0469 0.0463
Brugia malayi Cathepsin L-like cysteine proteinase 0.0062 0.0149 0.0149
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0093 0.0469 0.0658
Plasmodium vivax vivapain-2 0.0093 0.0469 0.0658
Trypanosoma brucei pteridine reductase 1 0.0228 0.1869 0.2626
Trypanosoma cruzi cysteine peptidase, putative 0.0093 0.0469 0.0658
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase 0.0183 0.1403 0.1578
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Brugia malayi Papain family cysteine protease containing protein 0.0093 0.0469 0.0469
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0831 0.8113 0.8085
Mycobacterium tuberculosis Hypothetical protein 0.015 0.1058 0.0926
Loa Loa (eye worm) dihydrofolate reductase 0.1013 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0735 0.7117 1
Onchocerca volvulus 0.0093 0.0469 0.1217
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.0469 0.4427
Leishmania major cathepsin L-like protease 0.0093 0.0469 0.0463
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Plasmodium vivax vivapain-2 0.0093 0.0469 0.0658
Schistosoma mansoni dihydrofolate reductase 0.1013 1 1
Onchocerca volvulus 0.0093 0.0469 0.1217
Onchocerca volvulus Cathepsin L homolog 0.0093 0.0469 0.1217
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0735 0.7117 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.0469 0.4427
Echinococcus multilocularis dihydrofolate reductase 0.1013 1 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0831 0.8113 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Onchocerca volvulus 0.0093 0.0469 0.1217
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Loa Loa (eye worm) fibroinase 0.0093 0.0469 0.0328
Trypanosoma cruzi cysteine peptidase, putative 0.0093 0.0469 0.0658
Onchocerca volvulus 0.0093 0.0469 0.1217
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Plasmodium vivax selenophosphate synthetase, putative 0.0062 0.0146 0.0205
Onchocerca volvulus 0.0183 0.1403 0.4777
Trypanosoma cruzi selenophosphate synthetase, putative 0.0062 0.0146 0.0205
Loa Loa (eye worm) hypothetical protein 0.0062 0.0149 0.0003
Schistosoma mansoni cathepsin F (C01 family) 0.0093 0.0469 0.0469
Echinococcus granulosus dihydrofolate reductase 0.1013 1 1
Brugia malayi Cathepsin L-like precursor 0.0093 0.0469 0.0469
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Leishmania major cysteine peptidase A (CPA) 0.0093 0.0469 0.0463
Echinococcus multilocularis cathepsin L cysteine protease 0.0093 0.0469 0.0469
Leishmania major cathepsin L-like protease 0.0093 0.0469 0.0463
Echinococcus granulosus cathepsin l1 0.0093 0.0469 0.0469
Leishmania major cathepsin L-like protease 0.0093 0.0469 0.0463
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0062 0.0149 0.1409
Echinococcus granulosus selenide water dikinase 0.0062 0.0146 0.0146
Leishmania major cathepsin L-like protease 0.0093 0.0469 0.0463
Loa Loa (eye worm) ctsf protein 0.0093 0.0469 0.0328
Loa Loa (eye worm) hypothetical protein 0.0062 0.0149 0.0003
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0093 0.0469 0.4427
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0093 0.0469 0.4427
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Brugia malayi Cathepsin L-like precursor 0.0093 0.0469 0.0469
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt 0.0121 0.0759 0.0622
Schistosoma mansoni selinide water dikinase 0.0062 0.0146 0.0146
Brugia malayi hypothetical protein 0.015 0.1058 0.1058
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.0469 0.4427
Brugia malayi Dihydrofolate reductase 0.1013 1 1
Brugia malayi Cathepsin L-like precursor 0.0062 0.0149 0.0149
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.0469 0.4427
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0093 0.0469 0.0658
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.0469 0.4427
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1013 1 1
Mycobacterium ulcerans thymidylate synthase 0.0316 0.2773 0.2667
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0735 0.7117 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0093 0.0469 0.0328
Brugia malayi Cathepsin L-like precursor 0.0093 0.0469 0.0469
Schistosoma mansoni cathepsin F (C01 family) 0.0062 0.0149 0.0149
Onchocerca volvulus 0.0093 0.0469 0.1217
Brugia malayi selenium donor protein 0.0062 0.0146 0.0146
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Echinococcus multilocularis 0.0062 0.0146 0.0146
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0735 0.7117 1
Trypanosoma cruzi cruzipain precursor, putative 0.0093 0.0469 0.0658
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0093 0.0469 0.4427
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0062 0.0149 0.021
Echinococcus granulosus cathepsin l cysteine peptidase 0.0093 0.0469 0.0469
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.0469 0.4427
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0316 0.2773 0.2667
Loa Loa (eye worm) thymidylate synthase 0.0316 0.2773 0.2667
Onchocerca volvulus Cathepsin L homolog 0.0093 0.0469 0.1217
Echinococcus multilocularis cysteine protease 0.0093 0.0469 0.0469
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.015 0.1058 0.1487
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1013 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0093 0.0469 0.4427
Leishmania major cathepsin L-like protease 0.0093 0.0469 0.0463
Loa Loa (eye worm) hypothetical protein 0.0093 0.0469 0.0328
Entamoeba histolytica cysteine protease, putative 0.0093 0.0469 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0316 0.2773 0.2773
Entamoeba histolytica cysteine proteinase, putative 0.0062 0.0149 0.3182
Plasmodium falciparum selenide water dikinase, putative 0.0062 0.0146 0.0205
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0735 0.7117 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against Escherichia coli ATCC 35218 after 24 hrs by MTT assay ChEMBL. 24561667
MIC (functional) = 12.5 ug ml-1 Antibacterial activity against Escherichia coli ATCC 35218 after 24 hrs by MTT assay ChEMBL. 23731945

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

No literature references available for this target.

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