Detailed information for compound 154443

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.331 | Formula: C18H18O8
  • H donors: 5 H acceptors: 6 LogP: 2.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc2OCC(Cc2cc1O)CCOC(=O)c1ccc(c(c1O)O)O
  • InChi: 1S/C18H18O8/c19-12-2-1-11(16(22)17(12)23)18(24)25-4-3-9-5-10-6-13(20)14(21)7-15(10)26-8-9/h1-2,6-7,9,19-23H,3-5,8H2
  • InChiKey: ZLAOMLWJCCKPLL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) dUTP diphosphatase 0.1055 0.6215 0.5
Entamoeba histolytica hypothetical protein 0.1055 0.6215 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.1055 0.6215 0.5
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1055 0.6215 0.6215
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1055 0.6215 0.5
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1055 0.6215 0.5
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1055 0.6215 0.5
Wolbachia endosymbiont of Brugia malayi dUTPase 0.1055 0.6215 1
Entamoeba histolytica hypothetical protein 0.0688 0.3286 0.4682
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.1055 0.6215 1
Echinococcus multilocularis dUTP pyrophosphatase 0.1055 0.6215 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1055 0.6215 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.1055 0.6215 1
Brugia malayi dUTP diphosphatase 0.1055 0.6215 0.5
Entamoeba histolytica hypothetical protein 0.1055 0.6215 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0366 0.0707 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.1055 0.6215 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1055 0.6215 1
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0366 0.0707 0.5
Entamoeba histolytica hypothetical protein 0.0688 0.3286 0.4682
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.1055 0.6215 0.5
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0366 0.0707 0.5
Echinococcus granulosus dUTP pyrophosphatase 0.1055 0.6215 0.5
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0366 0.0707 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1055 0.6215 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.1055 0.6215 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.33 uM Inhibitory concentration of the compound against polymerization in A17 double mutant HIV-1 RT using a template primer of poly rC/dG12-18 and [3H]-dGTP ChEMBL. 11591519
IC50 (binding) = 6.33 uM Inhibitory concentration of the compound against polymerization in A17 double mutant HIV-1 RT using a template primer of poly rC/dG12-18 and [3H]-dGTP ChEMBL. 11591519
IC50 (binding) = 10.74 uM Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]-dGTP ChEMBL. 11591519
IC50 (binding) = 10.74 uM Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]-dGTP ChEMBL. 11591519

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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