Detailed information for compound 409385

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.495 | Formula: C27H24FN3O5
  • H donors: 3 H acceptors: 4 LogP: 1.44 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(C1OCCn2cc(c3c2cccc3)C2=C(c3cn(CC1)c1cccc(c31)F)C(=O)NC2=O)O
  • InChi: 1S/C27H24FN3O5/c28-18-5-3-7-20-23(18)17-13-30(20)9-8-22(21(33)14-32)36-11-10-31-12-16(15-4-1-2-6-19(15)31)24-25(17)27(35)29-26(24)34/h1-7,12-13,21-22,32-33H,8-11,14H2,(H,29,34,35)
  • InChiKey: OXTPMQUSFXXOCZ-UHFFFAOYSA-N  

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
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0000098448 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.2679 1 0.5
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.2679 1 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0000098448 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0222 0.0709 0.1461
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0000098448 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.2679 1 1
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.2679 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0000098448 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0000098448 1
Onchocerca volvulus 0.0229 0.0734 1
Trichomonas vaginalis set domain proteins, putative 0.0229 0.0734 1
Leishmania major hypothetical protein, conserved 0.0035 0.0000098448 0.5
Brugia malayi Pre-SET motif family protein 0.0201 0.0629 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.2679 1 0.5
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.2679 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0000098448 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0000098448 0.0002
Entamoeba histolytica hypothetical protein 0.0035 0 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.0629 1
Brugia malayi beta-lactamase family protein 0.0035 0.0000098448 0.0002
Brugia malayi beta-lactamase 0.0035 0.0000098448 0.0002
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.2679 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0000098448 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.1317 0.485 1
Brugia malayi beta-lactamase family protein 0.0035 0.0000098448 0.0002

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of human SIRT1 at 50 uM ChEMBL. 17149860
Activity (binding) 0 Inhibition of human SIRT1 at 50 uM ChEMBL. 17149860
IC50 (binding) > 50 uM Inhibition of human recombinant SIRT2 ChEMBL. 17149860
IC50 (binding) > 50 uM Inhibition of human recombinant SIRT2 ChEMBL. 17149860

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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