Detailed information for compound 986158

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.322 | Formula: C18H18BrN3O4S
  • H donors: 3 H acceptors: 5 LogP: 2.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2SCc1ccc(cc1)Br
  • InChi: 1S/C18H18BrN3O4S/c19-11-3-1-10(2-4-11)8-27-17-12-5-6-22(16(12)20-9-21-17)18-15(25)14(24)13(7-23)26-18/h1-6,9,13-15,18,23-25H,7-8H2/t13-,14-,15-,18-/m1/s1
  • InChiKey: CHHGMRAJRONXKT-ATNYBXOESA-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
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0084 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2807 0.6784
Entamoeba histolytica hypothetical protein 0.0006 0 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.1626 0.159
Brugia malayi Bromodomain containing protein 0.004 0.229 0.1991
Schistosoma mansoni zinc finger protein 0.0016 0.0694 0.1677
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2807 0.2776
Schistosoma mansoni bromodomain containing protein 0.0006 0.0043 0.0103
Trypanosoma cruzi ISWI complex protein 0.0016 0.0694 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2807 0.2714
Schistosoma mansoni bromodomain containing protein 0.0067 0.4138 1
Schistosoma mansoni zinc finger protein 0.0022 0.1105 0.2669
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0084 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0084 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0859 0.082
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0249 0.0123
Echinococcus multilocularis muscleblind protein 0.0155 1 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.246 0.2427
Loa Loa (eye worm) hypothetical protein 0.004 0.2295 0.2262
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.386 0.9329
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2807 0.2528
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0084 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.0859 0.0741
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0858 0.0819
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2807 0.2714
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0816 0.0697
Echinococcus granulosus zinc finger protein 0.0022 0.1105 0.099
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.3889 0.3811
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0084 0.5
Echinococcus multilocularis zinc finger protein 0.0022 0.1105 0.099
Schistosoma mansoni cpg binding protein 0.0034 0.1872 0.4523
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2807 0.6784
Brugia malayi CXXC zinc finger family protein 0.003 0.1626 0.13
Brugia malayi PHD-finger family protein 0.0028 0.1475 0.1144
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0084 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.0859 0.0741
Trypanosoma brucei ISWI complex protein 0.0016 0.0694 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.1311 0.1198
Plasmodium falciparum zinc finger protein, putative 0.0006 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0084 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.2706 0.2675
Loa Loa (eye worm) hypothetical protein 0.0155 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0249 0.0123
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0816 0.0697
Brugia malayi Bromodomain containing protein 0.008 0.4951 0.4755
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0084 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0084 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0084 0.5
Leishmania major hypothetical protein, conserved 0.0016 0.0694 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0084 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0816 0.1972
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0084 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2807 0.2714
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0816 0.1972
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0859 0.2077
Schistosoma mansoni hypothetical protein 0.0021 0.1064 0.2572
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2807 0.2714
Echinococcus multilocularis muscleblind protein 1 0.0155 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.1311 0.3167
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0084 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.2126 0.2024
Echinococcus granulosus muscleblind protein 0.0155 1 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.1311 0.1198
Schistosoma mansoni hypothetical protein 0.0016 0.0694 0.1677
Onchocerca volvulus 0.003 0.1626 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0084 0.5
Echinococcus granulosus cpg binding protein 0.0034 0.1872 0.1767
Loa Loa (eye worm) hypothetical protein 0.0155 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.3573 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0859 0.2077
Schistosoma mansoni cpg binding protein 0.003 0.1626 0.3928
Loa Loa (eye worm) hypothetical protein 0.0073 0.4541 0.4517
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.2126 0.2024
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0127 0.0308
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.1064 0.1026
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0249 0.0207
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0084 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0084 0.5
Echinococcus multilocularis cpg binding protein 0.0034 0.1872 0.1767
Trichomonas vaginalis helicase, putative 0.0007 0.0084 0.5
Schistosoma mansoni cpg binding protein 0.0034 0.1872 0.4523
Trypanosoma cruzi ISWI complex protein 0.0016 0.0694 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.3889 0.3811
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0084 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2807 0.6784

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 253 uM Binding affinity to purified Toxoplasma gondii adenosine kinase ChEMBL. 18563892

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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