Detailed information for compound 1573676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.589 | Formula: C29H31N5O2
  • H donors: 1 H acceptors: 3 LogP: 3.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CCN(c1ccc(cc1)C(=O)NCc1cccnc1)Cc1ccc2c(c1)c(=O)n(c(n2)C)C)C
  • InChi: 1S/C29H31N5O2/c1-20(2)13-15-34(19-22-7-12-27-26(16-22)29(36)33(4)21(3)32-27)25-10-8-24(9-11-25)28(35)31-18-23-6-5-14-30-17-23/h5-14,16-17H,15,18-19H2,1-4H3,(H,31,35)
  • InChiKey: ATLLXBWWENFCPF-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
Homo sapiens nicotinamide phosphoribosyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis nicotinamide phosphoribosyltransferase Get druggable targets OG5_133520 All targets in OG5_133520
Schistosoma japonicum ko:K03462 nicotinamide phosphoribosyltransferase [EC2.4.2.12], putative Get druggable targets OG5_133520 All targets in OG5_133520
Schistosoma japonicum ko:K03462 nicotinamide phosphoribosyltransferase [EC2.4.2.12], putative Get druggable targets OG5_133520 All targets in OG5_133520
Echinococcus granulosus nicotinamide phosphoribosyltransferase Get druggable targets OG5_133520 All targets in OG5_133520
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor Get druggable targets OG5_133520 All targets in OG5_133520
Brugia malayi Pre-B cell enhancing factor precursor Get druggable targets OG5_133520 All targets in OG5_133520
Loa Loa (eye worm) pre-B cell enhancing factor Get druggable targets OG5_133520 All targets in OG5_133520
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 adhesion regulating molecule 1 0.052 1 1
Leishmania major hypothetical protein, conserved 0.0271 0 0.5
Plasmodium falciparum 26S proteasome regulatory subunit RPN13, putative 0.0271 0 0.5
Loa Loa (eye worm) hypothetical protein 0.052 1 1
Echinococcus multilocularis adhesion regulating molecule 1 0.052 1 1
Schistosoma mansoni adhesion regulating molecule 1 (110 kD cell membrane glycoprotein) 0.052 1 1
Onchocerca volvulus Proteasomal ubiquitin receptor ADRM1 homolog 0.033 0.238 0.5
Toxoplasma gondii adhesion regulating molecule region protein, putative 0.052 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.0035 uM Cytotoxicity against human HCT116 cells after 72 hrs ChEMBL. 21080724
IC50 (binding) = 0.0014 uM Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nicotinamide to nicotinamide mononucleotide ChEMBL. 21080724
INH (binding) = 0.00023 uM Inhibition of Nampt activity in H2O2-induced DNA damage in human MCF10A cells stably transfected with PIK3CA (H1047R) assessed as loss of PARP activity ChEMBL. 21080724

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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