Detailed information for compound 114351

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 273.107 | Formula: C8H5BrN2O2S
  • H donors: 1 H acceptors: 3 LogP: 2 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1[nH]c2c(n1)C(=O)C(=CC2=O)Br
  • InChi: 1S/C8H5BrN2O2S/c1-14-8-10-5-4(12)2-3(9)7(13)6(5)11-8/h2H,1H3,(H,10,11)
  • InChiKey: FXKMXPYBXODGKN-UHFFFAOYSA-N  

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
Schistosoma mansoni hypothetical protein 0.0035 0.0152 0.0217
Schistosoma mansoni hypothetical protein 0.0089 0.1583 0.226
Loa Loa (eye worm) hypothetical protein 0.0089 0.1583 0.226
Echinococcus multilocularis tumor protein p63 0.0248 0.5819 0.8308
Brugia malayi MH2 domain containing protein 0.0224 0.5191 0.7412
Loa Loa (eye worm) dihydrofolate reductase 0.0292 0.7004 1
Schistosoma mansoni hypothetical protein 0.0041 0.0307 0.0439
Entamoeba histolytica hypothetical protein 0.0068 0.1011 0.5
Brugia malayi hypoxia-induced factor 1 0.011 0.2154 0.3075
Loa Loa (eye worm) hypothetical protein 0.0173 0.3834 0.5475
Schistosoma mansoni hypothetical protein 0.0041 0.0307 0.0439
Loa Loa (eye worm) hypoxia-induced factor 1 0.011 0.2154 0.3075
Loa Loa (eye worm) hypothetical protein 0.0041 0.0307 0.0439
Schistosoma mansoni single-minded 0.0036 0.016 0.0228
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0041 0.0307 0.0439
Onchocerca volvulus 0.0234 0.5448 1
Echinococcus multilocularis geminin 0.0124 0.2523 0.3603
Echinococcus granulosus GPCR family 2 0.0041 0.0307 0.0439
Brugia malayi thymidylate synthase 0.0234 0.5448 0.7779
Schistosoma mansoni cellular tumor antigen P53 0.0036 0.0176 0.0251
Leishmania major pteridine reductase 1 0.0214 0.4926 0.4926
Brugia malayi Dihydrofolate reductase 0.0292 0.7004 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.013 0.2682 0.3829
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0606 0.0865
Schistosoma mansoni aryl hydrocarbon receptor 0.0036 0.016 0.0228
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.013 0.2682 0.3829
Brugia malayi hypothetical protein 0.0111 0.2177 0.3108
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0404 1 1
Onchocerca volvulus 0.0036 0.0176 0.0045
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0404 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.013 0.2682 0.3829
Brugia malayi PAS domain containing protein 0.0036 0.016 0.0228
Loa Loa (eye worm) thymidylate synthase 0.0234 0.5448 0.7779
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0111 0.2177 0.2177
Echinococcus multilocularis GPCR, family 2 0.0041 0.0307 0.0439
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0606 0.0865
Schistosoma mansoni transcription factor LCR-F1 0.0068 0.1011 0.1444
Echinococcus multilocularis survival motor neuron protein 1 0.0173 0.3834 0.5475
Schistosoma mansoni hypothetical protein 0.0041 0.0307 0.0439
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0041 0.0307 0.0439
Brugia malayi dihydrofolate reductase family protein 0.0292 0.7004 1
Entamoeba histolytica hypothetical protein 0.0068 0.1011 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0404 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0606 0.0865
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0404 1 1
Echinococcus granulosus tumor protein p63 0.0248 0.5819 0.8308
Trypanosoma brucei pteridine reductase 1 0.0211 0.4851 0.4851
Brugia malayi latrophilin 2 splice variant baaae 0.0089 0.1583 0.226
Echinococcus granulosus dihydrofolate reductase 0.0292 0.7004 1
Echinococcus multilocularis dihydrofolate reductase 0.0292 0.7004 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0292 0.7004 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0224 0.5191 0.7412
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0606 0.0865
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0041 0.0307 0.0439
Brugia malayi hypothetical protein 0.0173 0.3834 0.5475
Loa Loa (eye worm) hypothetical protein 0.013 0.2682 0.3829
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0068 0.1011 0.1444
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0041 0.0307 0.0439
Loa Loa (eye worm) hypothetical protein 0.0036 0.0176 0.0251
Schistosoma mansoni survival motor neuron protein 0.0035 0.0152 0.0217
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0292 0.7004 1
Echinococcus granulosus survival motor neuron protein 1 0.0173 0.3834 0.5475
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0041 0.0307 0.0439
Brugia malayi Cytochrome P450 family protein 0.0041 0.0301 0.043
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0068 0.1011 0.1444
Brugia malayi Latrophilin receptor protein 2 0.0041 0.0307 0.0439
Loa Loa (eye worm) hypothetical protein 0.012 0.2401 0.3428
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.2177 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0606 0.0865
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0292 0.7004 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0234 0.5448 0.7779
Mycobacterium tuberculosis Hypothetical protein 0.0111 0.2177 0.3108
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0234 0.5448 0.7779
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0606 0.0865
Echinococcus granulosus geminin 0.0124 0.2523 0.3603
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0606 0.0865
Loa Loa (eye worm) latrophilin receptor protein 2 0.0041 0.0307 0.0439
Entamoeba histolytica hypothetical protein 0.0068 0.1011 0.5
Brugia malayi hypothetical protein 0.012 0.2401 0.3428
Echinococcus multilocularis thymidylate synthase 0.0234 0.5448 0.7779
Loa Loa (eye worm) transcription factor SMAD2 0.0224 0.5191 0.7412
Echinococcus granulosus thymidylate synthase 0.0234 0.5448 0.7779
Schistosoma mansoni hypothetical protein 0.0041 0.0307 0.0439
Brugia malayi hypothetical protein 0.0068 0.1011 0.1444
Schistosoma mansoni hypothetical protein 0.0124 0.2523 0.3603
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0404 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0041 0.0301 0.043
Chlamydia trachomatis dihydrofolate reductase 0.0292 0.7004 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0606 0.0865
Schistosoma mansoni hypothetical protein 0.0068 0.1011 0.1444
Entamoeba histolytica hypothetical protein 0.0068 0.1011 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0035 0.0152 0.0217
Schistosoma mansoni hypothetical protein 0.0124 0.2523 0.3603
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0606 0.0865
Schistosoma mansoni dihydrofolate reductase 0.0292 0.7004 1

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 5.03 uM Antiproliferative activity of compound was evaluated on SupT1 cells from human non-Hodgkin lymphoma ChEMBL. 11012027
ID50 (functional) = 32.14 uM Antiproliferative activity of compound was evaluated on Molt3 cells from human lymphoblastic leukemia ChEMBL. 11012027
ID50 (functional) = 62.8 uM Antiproliferative activity of compound was evaluated on MCF-7 cells from human breast adenocarcinoma ChEMBL. 11012027
ID50 (functional) = 62.8 uM Antiproliferative activity of compound was evaluated on MCF-7 cells from human breast adenocarcinoma ChEMBL. 11012027

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.

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