Detailed information for compound 1829450

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.635 | Formula: C28H33N11O
  • H donors: 5 H acceptors: 6 LogP: 6.55 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: C(CNc1nc(NC2CC2)nc(n1)Nc1ccccc1)CCOc1nc(NC2CC2)nc(n1)Nc1ccccc1
  • InChi: 1S/C28H33N11O/c1-3-9-19(10-4-1)30-24-34-23(35-25(36-24)32-21-13-14-21)29-17-7-8-18-40-28-38-26(31-20-11-5-2-6-12-20)37-27(39-28)33-22-15-16-22/h1-6,9-12,21-22H,7-8,13-18H2,(H2,31,33,37,38,39)(H3,29,30,32,34,35,36)
  • InChiKey: NDXHJQYOBKAQLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Brugia malayi Pre-B cell enhancing factor precursor 0.6223 0.6425 0.6425
Loa Loa (eye worm) pre-B cell enhancing factor 0.6223 0.6425 0.6425
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.9657 1 1
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.1154 0.1148 0.5
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.1154 0.1148 0.5
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 0.5
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.1154 0.1148 0.1148
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.6223 0.6425 0.6425
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 0.5
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 1
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 1
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.1154 0.1148 0.1148
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.9657 1 1
Loa Loa (eye worm) hypothetical protein 0.9657 1 1
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 1
Leishmania major nicotinate phosphoribosyltransferase, putative 0.1154 0.1148 1
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.6223 0.6425 0.6425
Treponema pallidum nicotinate phosphoribosyltransferase 0.1154 0.1148 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.9657 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0052 0 0.5
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.6223 0.6425 0.6425

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 40 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.