Detailed information for compound 1973542

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 960.735 | Formula: C42H50Cl2F2N3O14P
  • H donors: 4 H acceptors: 7 LogP: 3.22 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#C[C@@]1([C@@H](N[C@H]([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1ccc(cc1OC)C(=O)OC(OC(=O)OCCOCCOCCOCCOP(=O)(O)O)C)CC(C)(C)C)c1ccc(cc1F)Cl
  • InChi: 1S/C42H50Cl2F2N3O14P/c1-25(63-40(52)60-19-17-58-15-13-57-14-16-59-18-20-61-64(53,54)55)62-39(51)26-9-12-32(33(21-26)56-5)48-38(50)37-35(28-7-6-8-30(44)36(28)46)42(24-47,34(49-37)23-41(2,3)4)29-11-10-27(43)22-31(29)45/h6-12,21-22,25,34-35,37,49H,13-20,23H2,1-5H3,(H,48,50)(H2,53,54,55)/t25?,34-,35-,37+,42-/m0/s1
  • InChiKey: YISUXAPYNWNVSI-WBESVULXSA-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 MDM2 proto-oncogene, E3 ubiquitin protein ligase Starlite/ChEMBL No 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
Schistosoma mansoni hypothetical protein 0.0013 1 1
Plasmodium vivax hypothetical protein, conserved 0.0013 1 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 1 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0013 1 1
Schistosoma mansoni hypothetical protein 0.0013 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0013 1 1
Onchocerca volvulus 0.0013 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0013 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 1 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0013 1 1
Schistosoma mansoni hypothetical protein 0.0013 1 1
Chlamydia trachomatis SWIB complex protein 0.0013 1 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0013 1 1
Brugia malayi brahma associated protein 60 kDa 0.0013 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 1 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0013 1 1
Schistosoma mansoni brg-1 associated factor 0.0013 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0013 1 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 1 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0013 1 0.5
Loa Loa (eye worm) brahma associated protein 0.0013 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0013 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.75 nM BindingDB_Patents: Homogeneous Time-Resolved Fluorescence (HTRF) Assay. The ability of the compounds to inhibit the interaction between p53 and MDM2 proteins was measured by an HTRF (homogeneous time-resolved fluorescence) assay in which recombinant GST-tagged MDM2 binds to a peptide that resembles the MDM2-interacting region of p53 (Lane et al.). Binding of GST-MDM2 protein and p53-peptide (biotinylated on its N-terminal end) is registered by the FRET (fluorescence resonance energy transfer) between Europium (Eu)-labeled anti-GST antibody and streptavidin-conjugated Allophycocyanin (APC).Test is performed in black flat-bottom 384-well plates (Costar) in a total volume of 40 uL containing 90 nM biotinylate peptide, 160 ng/ml GST-MDM2, 20 nM streptavidin-APC (PerkinElmerWallac), 2 nM Eu-labeled anti-GST-antibody (PerkinElmerWallac), 0.02% bovine serum albumin (BSA), 1 mM dithiothreitol (DTT) and 20 mM Tris-borate saline (TBS) buffer as follows: Add 10 uL of GST-MDM2 (640 ng/ml working solution) in reaction buffer to each well. ChEMBL. No reference

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.

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