Detailed information for compound 1829454

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.651 | Formula: C28H35N11O
  • H donors: 5 H acceptors: 6 LogP: 6.89 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCNc1nc(OCCCCNc2nc(NC3CC3)nc(n2)Nc2ccccc2)nc(n1)Nc1ccccc1
  • InChi: 1S/C28H35N11O/c1-2-17-29-24-36-27(32-21-13-7-4-8-14-21)39-28(38-24)40-19-10-9-18-30-23-34-25(31-20-11-5-3-6-12-20)37-26(35-23)33-22-15-16-22/h3-8,11-14,22H,2,9-10,15-19H2,1H3,(H2,29,32,36,38,39)(H3,30,31,33,34,35,37)
  • InChiKey: VIONUCXCKDOGQQ-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
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.6223 0.6425 0.6425
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.9657 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0052 0 0.5
Treponema pallidum nicotinate phosphoribosyltransferase 0.1154 0.1148 0.5
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.6223 0.6425 0.6425
Leishmania major nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 1
Loa Loa (eye worm) hypothetical protein 0.9657 1 1
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.9657 1 1
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.1154 0.1148 0.1148
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 1
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 1
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 0.5
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.6223 0.6425 0.6425
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.1154 0.1148 0.1148
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 0.5
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.1154 0.1148 0.5
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.1154 0.1148 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.9657 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0 0.5
Loa Loa (eye worm) pre-B cell enhancing factor 0.6223 0.6425 0.6425
Brugia malayi Pre-B cell enhancing factor precursor 0.6223 0.6425 0.6425

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.65 uM Antileishmanial activity against amastigote stage of Leishmania donovani MHOM/IN/80/Dd8 infected in mouse J-774A.1 cells after 72 hrs by luciferase reporter gene assay ChEMBL. 24900613

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 24900613

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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