Detailed information for compound 1594904

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.1 | Formula: C14H8Br2N2S
  • H donors: 0 H acceptors: 2 LogP: 5.46 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)c1snc(n1)c1ccc(cc1)Br
  • InChi: 1S/C14H8Br2N2S/c15-11-5-1-9(2-6-11)13-17-14(19-18-13)10-3-7-12(16)8-4-10/h1-8H
  • InChiKey: CLSWJTAZRCOTSN-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
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0007 0.0708 0.0139
Trichomonas vaginalis Phospholipase C precursor, putative 0.0007 0.0708 0.1198
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0889
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0889
Schistosoma mansoni ap endonuclease 0.0037 0.591 0.5865
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.8867 1
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0007 0.0708 0.1198
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.591 1
Schistosoma mansoni synaptojanin 0.0007 0.0708 0.0605
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0889
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0889
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0889
Schistosoma mansoni nocturnin 0.0007 0.0708 0.0605
Echinococcus granulosus synaptojanin 1 0.0007 0.0708 0.0139
Trichomonas vaginalis helicase, putative 0.0006 0.0525 0.0889
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0889
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.591 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0889
Echinococcus multilocularis traf and tnf receptor associated protein 0.0007 0.0708 0.0139
Schistosoma mansoni cpg binding protein 0.0028 0.4393 0.4331
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.591 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0578
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0007 0.0708 0.1198
Schistosoma mansoni ocrl type II inositol 5-phosphatase 0.0007 0.0708 0.0605
Echinococcus granulosus inositol polyphosphate 5 phosphatase OCRL 1 0.0007 0.0708 0.0139
Echinococcus granulosus traf and tnf receptor associated protein 0.0007 0.0708 0.0139
Schistosoma mansoni cript-related 0.0007 0.0708 0.0605
Echinococcus granulosus cpg binding protein 0.003 0.4678 0.7665
Schistosoma mansoni ap endonuclease 0.0037 0.591 0.5865
Echinococcus multilocularis cpg binding protein 0.003 0.4678 0.7665
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.591 1
Toxoplasma gondii exonuclease III APE 0.0037 0.591 0.6376
Echinococcus multilocularis inositol polyphosphate 5 phosphatase OCRL 1 0.0007 0.0708 0.0139
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0889
Echinococcus multilocularis deoxyribonuclease 1 2 0.0007 0.0708 0.0139
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.591 1
Echinococcus granulosus neutral sphingomyelinase 0.0007 0.0708 0.0139
Echinococcus multilocularis synaptojanin 1 0.0007 0.0708 0.0139
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.591 1
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.591 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0889
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0939 0.0578
Schistosoma mansoni cpg binding protein 0.003 0.4678 0.4619
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0007 0.0708 0.1198
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.591 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.591 1
Schistosoma mansoni carbon catabolite repressor protein 0.0007 0.0708 0.0605
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.591 0.5
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0007 0.0708 0.1198
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0889
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0525 0.0889
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.4393 0.7084
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0889
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.092 0.0407
Schistosoma mansoni hypothetical protein 0.0007 0.0708 0.0605
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.591 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 0.0889
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.591 0.5
Onchocerca volvulus 0.0028 0.4393 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.591 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0889
Echinococcus multilocularis neutral sphingomyelinase 0.0007 0.0708 0.0139
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0634 0.0531
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0889
Echinococcus granulosus CCR4 NOT transcription complex subunit 6 0.0007 0.0708 0.0139
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.591 1
Schistosoma mansoni synaptojanin 0.0007 0.0708 0.0605
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0007 0.0708 0.1198
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0939 0.0445
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0525 0.0889
Brugia malayi CXXC zinc finger family protein 0.0028 0.4393 0.7084
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.591 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.591 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0007 0.0708 0.0139
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0007 0.0708 0.1198
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0007 0.0708 0.1198
Schistosoma mansoni neutral sphingomyelinase 0.0007 0.0708 0.0605
Echinococcus multilocularis CCR4 NOT transcription complex subunit 6 0.0007 0.0708 0.0139
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.591 1
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0007 0.0708 0.1198
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.591 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0525 0.0889
Schistosoma mansoni cpg binding protein 0.003 0.4678 0.4619

Activities

Activity type Activity value Assay description Source Reference
CD (binding) = 16 uM Induction of QR1 activity in mouse Hepa-1c1c7 cells using MTT as substrate by spectrophotometry ChEMBL. 22115839
IC50 (binding) > 50 uM Inhibition of human aromatase using dibenzylfluorescein as substrate preincubated for 30 mins measured after 2 hrs by fluorimetry ChEMBL. 22115839
Imax (binding) = 37.4 % Inhibition of human aromatase using dibenzylfluorescein as substrate at 50 uM preincubated for 30 mins measured after 2 hrs by fluorimetry ChEMBL. 22115839
Inhibition (functional) = 17.1 % Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO production at 40 uM preincubated for 30 mins before LPS challenge measured after 24 hrs by Griess method ChEMBL. 22115839
Survival (binding) = 60.3 % Induction of QR1-mediated cytoprotective activity in mouse BPrc1 cells at 50 uM assessed as cell survival ChEMBL. 22115839
Survival (binding) = 80.1 % Induction of QR1-mediated cytoprotective activity in mouse TAOc1 mutant Hepa cells at 50 uM assessed as cell survival ChEMBL. 22115839
Survival (binding) = 86.95 % Induction of QR1-mediated cytoprotective activity in mouse Hepa-1c1c7 cells at 50 uM assessed as cell survival ChEMBL. 22115839

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.

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