Detailed information for compound 1961192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 604.179 | Formula: C35H42ClN3O4
  • H donors: 0 H acceptors: 2 LogP: 6.41 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H](Oc1cc2c(cc1OC)CC(=O)N(C2c1ccc(cc1)Cl)c1ccc(cc1)N(CC1CCN(CC1)C(=O)C)C)C
  • InChi: 1S/C35H42ClN3O4/c1-6-23(2)43-33-21-31-27(19-32(33)42-5)20-34(41)39(35(31)26-7-9-28(36)10-8-26)30-13-11-29(12-14-30)37(4)22-25-15-17-38(18-16-25)24(3)40/h7-14,19,21,23,25,35H,6,15-18,20,22H2,1-5H3/t23-,35?/m1/s1
  • InChiKey: KCHWGOINQZGMEL-MMHRDOBHSA-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
Homo sapiens MDM4, p53 regulator 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
Loa Loa (eye worm) thymidylate synthase 0.0291 1 1
Chlamydia trachomatis SWIB complex protein 0.0026 0 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0291 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0291 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0291 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0291 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0291 1 1
Echinococcus granulosus thymidylate synthase 0.0291 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0291 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.0291 1 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0291 1 1
Brugia malayi hypothetical protein 0.0138 0.4245 0.4245
Trichomonas vaginalis conserved hypothetical protein 0.0138 0.4245 1
Onchocerca volvulus 0.0291 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0026 0 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0291 1 1
Echinococcus multilocularis thymidylate synthase 0.0291 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0291 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8010 nM BindingDB_Patents: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay. The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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