Detailed information for compound 914104

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 748.825 | Formula: C30H56N10O12
  • H donors: 13 H acceptors: 8 LogP: -8.62 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC[C@@H]1O[C@H](O[C@@H]2[C@@H](Cn3nnc(c3)C3CCCCN3)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](O)[C@H](N)C[C@@H]([C@H]2O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)O)N
  • InChi: 1S/C30H56N10O12/c31-6-14-20(42)22(44)17(35)28(47-14)50-25-11(34)5-10(33)19(41)27(25)52-30-24(46)26(51-29-18(36)23(45)21(43)15(7-32)48-29)16(49-30)9-40-8-13(38-39-40)12-3-1-2-4-37-12/h8,10-12,14-30,37,41-46H,1-7,9,31-36H2/t10-,11+,12?,14-,15+,16-,17-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+/m1/s1
  • InChiKey: QHAMLTBXCLQZIW-DGTWLMCNSA-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 terminal deoxycytidyl transferase 0.002 0.1004 0.3047
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904
Leishmania major DNA polymerase eta, putative 0.0046 0.3293 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904
Trichomonas vaginalis DNA polymerase eta, putative 0.002 0.1004 0.5
Trypanosoma brucei unspecified product 0.002 0.1004 0.1904
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.1004 0.3047
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.1004 0.3047
Echinococcus multilocularis dna polymerase eta 0.0046 0.3293 1
Leishmania major DNA polymerase eta, putative 0.0033 0.2097 0.4775
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.1004 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.3293 0.3293
Echinococcus granulosus dna polymerase kappa 0.002 0.1004 0.3047
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.1004 0.3047
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904
Mycobacterium ulcerans DNA polymerase IV 0.002 0.1004 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 1 1
Schistosoma mansoni DNA polymerase eta 0.0046 0.3293 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904
Echinococcus multilocularis dna polymerase kappa 0.002 0.1004 0.3047
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.1004 0.5
Giardia lamblia DINP protein human, muc B family 0.002 0.1004 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0046 0.3293 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0046 0.3293 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.1004 0.1004
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1004 0.1904
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.002 0.1004 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0124 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1004 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.1004 0.1004
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0.1004 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0033 0.2097 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0033 0.2097 0.4775
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904
Echinococcus granulosus dna polymerase eta 0.0046 0.3293 1
Mycobacterium ulcerans DNA polymerase IV 0.002 0.1004 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.1004 0.1904
Brugia malayi ImpB/MucB/SamB family protein 0.0046 0.3293 0.3293
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.1004 0.1904

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 8 ug ml-1 Antibacterial activity against aminoglycoside-susceptible Escherichia coli ATCC 25922 after 12 to 18 hrs ChEMBL. 19012394
MIC (functional) = 8 ug ml-1 Ratio of MIC for Escherichia coli TG1 to MIC for Escherichia coli TG1 pET28a plasmid encoded for APH(3')-3a ChEMBL. 19012394
MIC (functional) = 16 ug ml-1 Antibacterial activity against aminoglycoside-susceptible Escherichia coli TG1 after 12 to 18 hrs ChEMBL. 19012394
MIC (functional) = 16 ug ml-1 Antibacterial activity against Escherichia coli TG1 pSF815 plasmid encoded for AAC(6')/APH(2') after 12 to 18 hrs ChEMBL. 19012394
MIC (functional) = 125 ug ml-1 Antibacterial activity against Escherichia coli TG1 pET28a plasmid encoded for APH(3')-3a after 12 to 18 hrs ChEMBL. 19012394
MIC (functional) >= 2000 ug ml-1 Antibacterial activity against Escherichia coli TG1 pTZ19U-3 plasmid encoded for APH(3')-1 after 12 to 18 hrs ChEMBL. 19012394

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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