Detailed information for compound 1897670

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 752.863 | Formula: C33H40N10O7S2
  • H donors: 8 H acceptors: 7 LogP: 2.53 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(Nc1ccc(cc1)/C(=N/NC(=[NH2+])N)/C)Nc1ccc(cc1)/C(=N/NC(=[NH2+])N)/C.Cc1ccc(cc1)S(=O)(=O)[O-].Cc1ccc(cc1)S(=O)(=O)[O-]
  • InChi: 1S/C19H24N10O.2C7H8O3S/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23;2*1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30);2*2-5H,1H3,(H,8,9,10)/b26-11+,27-12+;;
  • InChiKey: DIQGNVANOSOABS-XMDRLFCYSA-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
Leishmania major eukaryotic translation initiation factor-like 0.0011 1 0.5
Schistosoma mansoni hypothetical protein 0.0007 0.5088 0.5088
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0011 1 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0007 0.5088 0.5088
Brugia malayi hypothetical protein 0.0007 0.5088 0.5088
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Loa Loa (eye worm) hypothetical protein 0.0007 0.5088 0.5088
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0011 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.5088 0.5088
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0011 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.5088 0.5088
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.5088 0.5088
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0011 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0007 0.5088 0.5
Loa Loa (eye worm) trypsin family protein 0.0007 0.5088 0.5088
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0011 1 1
Onchocerca volvulus 0.0007 0.5088 0.5
Brugia malayi Trypsin family protein 0.0007 0.5088 0.5088
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0011 1 0.5
Brugia malayi Trypsin family protein 0.0007 0.5088 0.5088
Schistosoma mansoni hypothetical protein 0.0007 0.5088 0.5088
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0011 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Loa Loa (eye worm) hypothetical protein 0.0007 0.5088 0.5088
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0011 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.5088 0.5088
Loa Loa (eye worm) hypothetical protein 0.0007 0.5088 0.5088
Brugia malayi Trypsin-like protease protein 5 0.0007 0.5088 0.5088
Onchocerca volvulus 0.0007 0.5088 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Onchocerca volvulus 0.0007 0.5088 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Brugia malayi Trypsin family protein 0.0007 0.5088 0.5088
Leishmania major eukaryotic translation initiation factor-like protein 0.0011 1 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0011 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0011 1 1
Loa Loa (eye worm) hypothetical protein 0.0007 0.5088 0.5088
Loa Loa (eye worm) translation initiation factor 4E 0.0011 1 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0011 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Loa Loa (eye worm) hypothetical protein 0.0007 0.5088 0.5088
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.5088 0.5088
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0007 0.5088 0.5088
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0011 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.5088 0.5088
Loa Loa (eye worm) hypothetical protein 0.0007 0.5088 0.5088
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Onchocerca volvulus 0.0007 0.5088 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0011 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0007 0.5088 0.5088
Onchocerca volvulus 0.0007 0.5088 0.5
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0011 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0007 0.5088 0.5088
Brugia malayi Trypsin family protein 0.0007 0.5088 0.5088
Onchocerca volvulus 0.0007 0.5088 0.5
Loa Loa (eye worm) hypothetical protein 0.0007 0.5088 0.5088

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 6 uM Cytotoxicity against mouse TA3 cells assessed as growth inhibition after 3 days ChEMBL. 580938
INH (binding) = 60 uM Inhibition of DNA polymerase alpha isolated from mouse L1210 cells assessed as reduction in DNA synthesis by cell-free system based assay ChEMBL. 580938

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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