Detailed information for compound 1882804

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 713.682 | Formula: C33H36Cl2F2N2O5S2
  • H donors: 1 H acceptors: 6 LogP: 6.98 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(c1cnc(s1)C[C@@]1(C)C[C@H](c2cccc(c2)Cl)[C@H](N(C1=O)[C@@H](C1CC1)CS(=O)(=O)C(C)(C)C)c1ccc(c(c1)F)Cl)F
  • InChi: 1S/C33H36Cl2F2N2O5S2/c1-32(2,3)46(43,44)17-25(18-8-9-18)39-29(20-10-11-23(35)24(36)13-20)22(19-6-5-7-21(34)12-19)14-33(4,31(39)42)15-27-38-16-26(45-27)28(37)30(40)41/h5-7,10-13,16,18,22,25,28-29H,8-9,14-15,17H2,1-4H3,(H,40,41)/t22-,25-,28?,29-,33-/m1/s1
  • InChiKey: GETYJEOBBNSQJM-PAFYYSOCSA-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 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) brahma associated protein 0.0013 0.5 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0013 0.5 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.5 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0013 0.5 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.5 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0013 0.5 0.5
Schistosoma mansoni brg-1 associated factor 0.0013 0.5 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0013 0.5 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.5 0.5
Brugia malayi brahma associated protein 60 kDa 0.0013 0.5 0.5
Chlamydia trachomatis SWIB complex protein 0.0013 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.5 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0013 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0013 0.5 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.0013 0.5 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0013 0.5 0.5
Onchocerca volvulus 0.0013 0.5 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.5 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0013 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.5 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0013 0.5 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.5 0.5
Plasmodium vivax hypothetical protein, conserved 0.0013 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.1 nM Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in serum free buffer incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay ChEMBL. 24601644
IC50 (binding) = 2 nM Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Escherichia coli assessed as inhibition of interaction with p53 in buffer containing 15% human serum incubated for 20 mins prior to p53 addition measured after 60 mins by HTRF assay ChEMBL. 24601644
IC50 (functional) = 36 nM Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hrs by EdU incorporation assay in presence of 10% human serum ChEMBL. 24601644
Inhibition (ADMET) = 26 % Time dependent inhibition of CYP3A4 (unknown origin) at 10 uM after 30 mins relative to rifampin ChEMBL. 24601644

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24601644

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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