Detailed information for compound 762849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.26 | Formula: C21H16BrNO4
  • H donors: 1 H acceptors: 2 LogP: 3.91 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)N=CC1=C(O)C(Oc2c1c1oc(=O)ccc1cc2)(C)C
  • InChi: 1S/C21H16BrNO4/c1-21(2)20(25)15(11-23-14-7-5-13(22)6-8-14)18-16(27-21)9-3-12-4-10-17(24)26-19(12)18/h3-11,25H,1-2H3
  • InChiKey: HQSOGPDQGWSZAH-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
Schistosoma mansoni nocturnin 0.0007 0.0153 0.0072
Echinococcus granulosus synaptojanin 1 0.0007 0.0153 0.0072
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.2871 0.2761
Brugia malayi hypothetical protein 0.0016 0.1315 0.2958
Schistosoma mansoni hypothetical protein 0.0011 0.0657 0.058
Echinococcus multilocularis cpg binding protein 0.003 0.3083 0.3026
Trichomonas vaginalis Phospholipase C precursor, putative 0.0007 0.0153 0.0153
Onchocerca volvulus 0.0028 0.2871 1
Toxoplasma gondii aspartyl protease ASP1 0.0082 1 1
Plasmodium falciparum plasmepsin V 0.0019 0.1722 0.1594
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.2498 0.597
Echinococcus granulosus cpg binding protein 0.003 0.3083 0.3026
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0082 1 1
Schistosoma mansoni memapsin-2 (A01 family) 0.0019 0.1722 0.1654
Trichomonas vaginalis ocrl type II inositol 5-phosphatase, putative 0.0007 0.0153 0.0153
Plasmodium vivax plasmepsin V, putative 0.0019 0.1722 0.1594
Toxoplasma gondii exonuclease III APE 0.0037 0.4081 0.399
Schistosoma mansoni ap endonuclease 0.0037 0.4081 0.4033
Onchocerca volvulus 0.0019 0.1722 0.5773
Echinococcus multilocularis synaptojanin 1 0.0007 0.0153 0.0072
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.4081 0.399
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.2498 0.2382
Brugia malayi hypothetical protein 0.0019 0.1722 0.3995
Brugia malayi Eukaryotic aspartyl protease family protein 0.0019 0.1722 0.3995
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.4081 1
Echinococcus multilocularis traf and tnf receptor associated protein 0.0007 0.0153 0.0072
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.4081 0.5
Schistosoma mansoni synaptojanin 0.0007 0.0153 0.0072
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.7033 0.7009
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0019 0.1722 0.1594
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.1722 0.1654
Schistosoma mansoni ap endonuclease 0.0037 0.4081 0.4033
Plasmodium falciparum plasmepsin II 0.0082 1 1
Echinococcus multilocularis neutral sphingomyelinase 0.0007 0.0153 0.0072
Brugia malayi CXXC zinc finger family protein 0.0028 0.2871 0.692
Plasmodium vivax aspartyl protease, putative 0.0019 0.1722 0.1594
Loa Loa (eye worm) hypothetical protein 0.0025 0.2498 0.2382
Plasmodium vivax aspartyl proteinase, putative 0.0082 1 1
Plasmodium falciparum plasmepsin X 0.0019 0.1722 0.1594
Plasmodium vivax aspartyl proteinase, putative 0.0019 0.1722 0.1594
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0082 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.4081 0.4081
Trichomonas vaginalis type IV inositol 5-phosphatase, putative 0.0007 0.0153 0.0153
Plasmodium vivax aspartyl protease, putative 0.0019 0.1722 0.1594
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.4081 1
Brugia malayi Pepsin A precursor 0.0019 0.1722 0.3995
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.4081 0.4033
Schistosoma mansoni ocrl type II inositol 5-phosphatase 0.0007 0.0153 0.0072
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.2498 0.597
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0082 1 1
Trichomonas vaginalis type II inositol 5-phosphatase, putative 0.0007 0.0153 0.0153
Echinococcus multilocularis deoxyribonuclease 1 2 0.0007 0.0153 0.0072
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.4081 1
Toxoplasma gondii aspartyl protease 0.0019 0.1722 0.1594
Loa Loa (eye worm) hypothetical protein 0.0019 0.1722 0.1594
Plasmodium falciparum plasmepsin IX 0.0019 0.1722 0.1594
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.1722 0.1654
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0007 0.0153 0.0153
Schistosoma mansoni cpg binding protein 0.003 0.3083 0.3026
Brugia malayi hypothetical protein 0.0025 0.2498 0.597
Loa Loa (eye worm) aspartyl protease 6 0.0019 0.1722 0.1594
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.2498 0.597
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0293 0.0357
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.4081 0.4081
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0007 0.0153 0.0153
Schistosoma mansoni hypothetical protein 0.0007 0.0153 0.0072
Loa Loa (eye worm) hypothetical protein 0.0019 0.1722 0.1594
Plasmodium falciparum plasmepsin VII 0.0019 0.1722 0.1594
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.4081 1
Plasmodium falciparum plasmepsin III 0.0019 0.1722 0.1594
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0082 1 1
Schistosoma mansoni cathepsin D (A01 family) 0.0082 1 1
Trichomonas vaginalis sphingomyelinase C 2 precursor, putative 0.0007 0.0153 0.0153
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.4081 0.399
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0007 0.0153 0.0072
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.1722 0.1654
Schistosoma mansoni cathepsin D (A01 family) 0.0082 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0307 0.0228
Echinococcus granulosus neutral sphingomyelinase 0.0007 0.0153 0.0072
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0082 1 1
Echinococcus granulosus CCR4 NOT transcription complex subunit 6 0.0007 0.0153 0.0072
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.2498 0.2382
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.0657 0.058
Echinococcus granulosus traf and tnf receptor associated protein 0.0007 0.0153 0.0072
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.1722 0.1654
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.4081 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.1722 0.1654
Loa Loa (eye worm) hypothetical protein 0.0082 1 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0007 0.0153 0.0072
Plasmodium falciparum plasmepsin VIII, putative 0.0019 0.1722 0.1594
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0307 0.0157
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.4081 1
Echinococcus multilocularis CCR4 NOT transcription complex subunit 6 0.0007 0.0153 0.0072
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.2498 0.2382
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.4081 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.4081 1
Schistosoma mansoni cpg binding protein 0.003 0.3083 0.3026
Echinococcus multilocularis inositol polyphosphate 5 phosphatase OCRL 1 0.0007 0.0153 0.0072
Plasmodium falciparum plasmepsin I 0.0082 1 1
Trichomonas vaginalis skeletal muscle/kidney enriched inositol 5-phosphatase, putative 0.0007 0.0153 0.0153
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.1722 0.1654
Leishmania major hypothetical protein, conserved 0.0025 0.2498 0.597
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.0657 0.058
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.1722 0.1654
Echinococcus granulosus inositol polyphosphate 5 phosphatase OCRL 1 0.0007 0.0153 0.0072
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.4081 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.6192 0.6133
Plasmodium vivax aspartyl protease, putative 0.0019 0.1722 0.1594
Plasmodium vivax plasmepsin IV, putative 0.0082 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0019 0.1722 0.1654
Toxoplasma gondii aspartyl protease ASP3 0.0019 0.1722 0.1594
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.4081 0.399
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0019 0.1722 0.1594
Schistosoma mansoni synaptojanin 0.0007 0.0153 0.0072
Schistosoma mansoni cript-related 0.0007 0.0153 0.0072
Brugia malayi aspartic protease BmAsp-2, identical 0.0019 0.1722 0.3995
Brugia malayi aspartic protease BmAsp-1, identical 0.0019 0.1722 0.3995
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.4081 0.4033
Onchocerca volvulus 0.0019 0.1722 0.5773
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0307 0.0228
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.4081 1
Schistosoma mansoni neutral sphingomyelinase 0.0007 0.0153 0.0072
Plasmodium falciparum plasmepsin VI 0.0082 1 1
Trichomonas vaginalis carbon catabolite repressor protein, putative 0.0007 0.0153 0.0153
Schistosoma mansoni cpg binding protein 0.0028 0.2871 0.2813
Schistosoma mansoni carbon catabolite repressor protein 0.0007 0.0153 0.0072
Plasmodium falciparum plasmepsin IV 0.0082 1 1
Brugia malayi hypothetical protein 0.0019 0.1722 0.3995
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.2498 0.2382

Activities

No activities found for this compound.

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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