Detailed information for compound 1487802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.004 | Formula: C29H29ClN2O5
  • H donors: 1 H acceptors: 4 LogP: 5.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1CCCC[C@H]1COC1(c2ccc(cc2)Cl)N(Cc2ccc(cc2)[N+](=O)[O-])C(=O)c2c1cccc2
  • InChi: 1S/C29H29ClN2O5/c30-24-13-11-23(12-14-24)29(37-19-22-6-2-1-5-21(22)18-33)27-8-4-3-7-26(27)28(34)31(29)17-20-9-15-25(16-10-20)32(35)36/h3-4,7-16,21-22,33H,1-2,5-6,17-19H2/t21-,22+,29?/m1/s1
  • InChiKey: APLYKYGEQQYCBX-QQRJRCLASA-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

Species Target name Source Bibliographic reference
Homo sapiens MDM2 proto-oncogene, E3 ubiquitin protein ligase Starlite/ChEMBL References

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
Loa Loa (eye worm) hypothetical protein 0.2078 0.3306 0.4479
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.3898 0.7272 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.515 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.3898 0.7272 1
Loa Loa (eye worm) prolyl oligopeptidase 0.3948 0.7381 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0561 0 0.5
Mycobacterium tuberculosis Probable peptidase 0.0561 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0561 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0561 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3948 0.7381 0.7381
Echinococcus granulosus Dipeptidyl peptidase 9 0.3898 0.7272 0.7272
Brugia malayi prolyl oligopeptidase family protein 0.3898 0.7272 0.9852
Entamoeba histolytica prolyl oligopeptidase family protein 0.0561 0 0.5
Loa Loa (eye worm) hypothetical protein 0.182 0.2743 0.3716
Echinococcus multilocularis Dipeptidyl peptidase 9 0.3898 0.7272 0.7272
Trichomonas vaginalis conserved hypothetical protein 0.0561 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0561 0 0.5
Brugia malayi hypothetical protein 0.182 0.2743 0.3716
Brugia malayi prolyl oligopeptidase family protein 0.3948 0.7381 1
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0561 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3948 0.7381 0.7381
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.3898 0.7272 0.7272
Giardia lamblia Alanyl dipeptidyl peptidase 0.0561 0 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3948 0.7381 0.7381
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.515 1 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0561 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0561 0 0.5
Plasmodium falciparum peptidase, putative 0.0561 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.3898 0.7272 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.2381 0.3966 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.3898 0.7272 1
Entamoeba histolytica hypothetical protein, conserved 0.0561 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0561 0 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.3898 0.7272 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3948 0.7381 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0561 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0561 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0561 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 569 nM BindingDB_Patents: ELISA Assay. Streptavidin-coated 96-well plates are used to immobilise a biotin-tagged IP3 p53-derived peptide (MPRFMDYWEGLN). This is a peptide analogue derived from the p53 binding site for MDM2 (QETFSDLWKLLP). IP3 has a higher affinity for MDM2 than the native peptide and has been used elsewhere to identify antagonists of the binding between MDM2 and p53 (Stoll et al 2001). Aliquots of MDM2 generated by in vitro translation are pre-incubated for 20 minutes at room temperature (i.e. 20-25C.) with test compounds and controls, before transfer into the IP3-coated 96-well plates. Following a further incubation period of 90 minutes at 4C., the plates are washed to remove unbound MDM2 and the residual bound MDM2 is detected using a primary monoclonal antibody (MDM2 Ab-1, clone IF2, Oncogene Research Products) and HRP-conjugated secondary antibody (Goat anti-mouse, Dako PO447). ChEMBL. No reference
IC50 (binding) = 0.57 uM Inhibition of Mdm2 -p53 protein interaction by ELISA ChEMBL. 21314128

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.

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