Detailed information for compound 1761309

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.296 | Formula: C17H14BrN5S
  • H donors: 2 H acceptors: 2 LogP: 4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)CSc1nnc(n1N)c1c[nH]c2c1cccc2
  • InChi: 1S/C17H14BrN5S/c18-12-7-5-11(6-8-12)10-24-17-22-21-16(23(17)19)14-9-20-15-4-2-1-3-13(14)15/h1-9,20H,10,19H2
  • InChiKey: ZRBIXZXJMSTIRM-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 multilocularis carbonic anhydrase 0.1275 0.2001 0.4261
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.0048 0.0101
Echinococcus granulosus carbonic anhydrase II 0.2983 0.4697 1
Echinococcus multilocularis CCR4 NOT transcription complex subunit 6 0.0008 0 0.0001
Schistosoma mansoni cpg binding protein 0.0029 0.0035 0.0035
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0054 0.0114
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.0453 0.0963
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0054 0.0114
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0072 0.0153
Loa Loa (eye worm) hypothetical protein 0.1275 0.2001 0.426
Echinococcus multilocularis traf and tnf receptor associated protein 0.0008 0 0.0001
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1275 0.2001 0.426
Schistosoma mansoni cpg binding protein 0.0031 0.0037 0.0037
Loa Loa (eye worm) carbonic anhydrase 3 0.2983 0.4697 1
Echinococcus granulosus CCR4 NOT transcription complex subunit 6 0.0008 0 0.0001
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0048 0.0109
Echinococcus granulosus neutral sphingomyelinase 0.0008 0 0.0001
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0035 0.0073
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.0208 0.0208
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0072 0.0072
Schistosoma mansoni cpg binding protein 0.0031 0.0037 0.0037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0067 0.0094 0.0094
Toxoplasma gondii hypothetical protein 0.0047 0.0063 0.0315
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.0048 0.01
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2983 0.4697 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.0048 0.01
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.0048 0.01
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2983 0.4697 0.4697
Echinococcus granulosus carbonic anhydrase 0.1275 0.2001 0.4261
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0008 0 0.0001
Schistosoma mansoni ap endonuclease 0.0037 0.0048 0.0048
Echinococcus granulosus carbonic anhydrase 0.1275 0.2001 0.4261
Echinococcus multilocularis cpg binding protein 0.0031 0.0037 0.0079
Echinococcus granulosus cpg binding protein 0.0031 0.0037 0.0079
Schistosoma mansoni carbonic anhydrase-related 0.1275 0.2001 0.2001
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0294 0.0453 0.0963
Onchocerca volvulus 0.0029 0.0035 1
Echinococcus multilocularis carbonic anhydrase II 0.2983 0.4697 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0072 0.0153
Mycobacterium ulcerans hypothetical protein 0.0155 0.0233 0.0186
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0072 0.0072
Schistosoma mansoni ap endonuclease 0.0037 0.0048 0.0048
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.0076 0.0376
Echinococcus granulosus inositol polyphosphate 5 phosphatase OCRL 1 0.0008 0 0.0001
Plasmodium falciparum carbonic anhydrase 0.1275 0.2001 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.0048 0.0047
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0048 0.0109
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0068 0.0144
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.0048 0.0083
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0072 0.0151
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1275 0.2001 0.426
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.0233 0.041
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0072 0.0151
Loa Loa (eye worm) hypothetical protein 0.0323 0.0499 0.1062
Schistosoma mansoni hypothetical protein 0.1275 0.2001 0.2001
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0054 0.0114
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0048 0.01
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0294 0.0453 0.0963
Leishmania major carbonic anhydrase-like protein 0.2983 0.4697 0.4697
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0048 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.0048 0.0101
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2983 0.4697 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0067 0.0094 0.0094
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0067 0.0094 0.0094
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.0208 0.0442
Echinococcus multilocularis synaptojanin 1 0.0008 0 0.0001
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0094 0.02
Echinococcus granulosus synaptojanin 1 0.0008 0 0.0001
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2983 0.4697 1
Loa Loa (eye worm) hypothetical protein 0.1275 0.2001 0.426
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0094 0.02
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.2743 0.4318 0.7614
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1275 0.2001 0.426
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1275 0.2001 0.426
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.0208 0.0442
Mycobacterium ulcerans carbonic anhydrase 0.6343 1 1
Echinococcus multilocularis muscleblind protein 1 0.0323 0.0499 0.1063
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0067 0.0094 0.02
Schistosoma mansoni carbonic anhydrase-related 0.1275 0.2001 0.2001
Echinococcus multilocularis muscleblind protein 0.0323 0.0499 0.1063
Trichomonas vaginalis conserved hypothetical protein 0.2743 0.4318 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0067 0.0094 0.02
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.0048 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0072 0.0153
Echinococcus multilocularis carbonic anhydrase 0.1275 0.2001 0.4261
Echinococcus granulosus carbonic anhydrase 0.1275 0.2001 0.4261
Brugia malayi CXXC zinc finger family protein 0.0029 0.0035 0.0073
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0054 0.0114
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0003 0.0006
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1275 0.2001 0.426
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.0048 1
Echinococcus granulosus traf and tnf receptor associated protein 0.0008 0 0.0001
Echinococcus multilocularis neutral sphingomyelinase 0.0008 0 0.0001
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0086 0.0086
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0072 0.0072
Echinococcus multilocularis deoxyribonuclease 1 2 0.0008 0 0.0001
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2983 0.4697 0.4697
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0003 0.0005
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2983 0.4697 1
Toxoplasma gondii exonuclease III APE 0.0037 0.0048 0.0235
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0003 0.0006
Trypanosoma brucei carbonic anhydrase-like protein 0.2983 0.4697 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.6343 1 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0067 0.0094 0.0201
Schistosoma mansoni carbonic anhydrase 0.6343 1 1
Leishmania major carbonic anhydrase family protein, putative 0.6343 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0048 0.0235
Schistosoma mansoni carbonic anhydrase-related 0.1275 0.2001 0.2001
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1275 0.2001 0.426
Brugia malayi Muscleblind-like protein 0.0323 0.0499 0.1062
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0067 0.0094 0.02
Toxoplasma gondii hypothetical protein 0.1275 0.2001 1
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.005 0.0106
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.0048 0.0047
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0067 0.0094 0.0201
Echinococcus granulosus muscleblind protein 0.0323 0.0499 0.1063
Echinococcus multilocularis carbonic anhydrase 0.1275 0.2001 0.4261
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.36 0.5671 1
Echinococcus granulosus transcription factor Dp 1 0.0039 0.005 0.0106
Mycobacterium ulcerans carbonic anhydrase 0.2743 0.4318 0.4291
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2983 0.4697 1
Schistosoma mansoni carbonic anhydrase 0.1275 0.2001 0.2001
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0072 0.0153
Loa Loa (eye worm) hypothetical protein 0.0323 0.0499 0.1062
Echinococcus multilocularis inositol polyphosphate 5 phosphatase OCRL 1 0.0008 0 0.0001
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0048 0.01
Trichomonas vaginalis conserved hypothetical protein 0.2743 0.4318 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0003 0.0005
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0008 0 0.0001
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0048 0.5
Leishmania major mitochondrial DNA polymerase beta 0.0294 0.0453 0.0452
Loa Loa (eye worm) hypothetical protein 0.1275 0.2001 0.426

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8 uM Cytotoxicity against human HeLa cells after 72 hrs by MTT assay ChEMBL. 23474389
IC50 (functional) > 100 uM Cytotoxicity against human Jurkat cells after 24 hrs by CellTitre-Blue assay ChEMBL. 23474389

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23474389

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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