Detailed information for compound 1824812

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 579.535 | Formula: C28H32Cl2N2O5S
  • H donors: 1 H acceptors: 5 LogP: 4.44 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C[C@@]1(C)C[C@H](c2cccc(c2)Cl)[C@H](N(C1=O)[C@@H](C1CC1)CS(=O)(=O)N1CCC1)c1ccc(cc1)Cl
  • InChi: 1S/C28H32Cl2N2O5S/c1-28(16-25(33)34)15-23(20-4-2-5-22(30)14-20)26(19-8-10-21(29)11-9-19)32(27(28)35)24(18-6-7-18)17-38(36,37)31-12-3-13-31/h2,4-5,8-11,14,18,23-24,26H,3,6-7,12-13,15-17H2,1H3,(H,33,34)/t23-,24-,26-,28-/m1/s1
  • InChiKey: SXSRMKULCNELMF-YWCVFVGNSA-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
Homo sapiens tumor protein p53 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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 glycerol-3-phosphate dehydrogenase 0.0167 0.0551 0.0551
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0167 0.0551 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0167 0.0551 0.5
Schistosoma mansoni d-amino acid oxidase 0.1999 1 1
Brugia malayi cDNA sequence BC016226 0.0167 0.0551 0.5
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.0167 0.0551 0.0551
Mycobacterium ulcerans D-amino acid oxidase Aao 0.1999 1 1
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.0167 0.0551 0.0551
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.0167 0.0551 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.1832 0.9141 1
Toxoplasma gondii hypothetical protein 0.0167 0.0551 0.5
Leishmania major hypothetical protein, conserved 0.0167 0.0551 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.0167 0.0551 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.0167 0.0551 0.5
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.0167 0.0551 0.5
Echinococcus granulosus tumor protein p63 0.0408 0.1796 1
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.0167 0.0551 0.5
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0167 0.0551 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.1796 1
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.0167 0.0551 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.0167 0.0551 0.5
Onchocerca volvulus Putative fad oxidoreductase 0.0167 0.0551 1
Schistosoma mansoni fad oxidoreductase 0.0167 0.0551 0.0551
Schistosoma mansoni fad oxidoreductase 0.0167 0.0551 0.0551
Leishmania major hypothetical protein, conserved 0.0167 0.0551 0.5
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.0167 0.0551 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0551 0.0551
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0167 0.0551 0.5
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.0167 0.0551 0.5
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.0167 0.0551 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.0551 0.0551
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.0167 0.0551 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.0167 0.0551 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.1999 1 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.0167 0.0551 0.5
Schistosoma mansoni NAD dehydrogenase 0.0167 0.0551 0.0551
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0167 0.0551 0.5
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.0167 0.0551 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.0167 0.0551 0.5
Chlamydia trachomatis D-amino acid dehydrogenase 0.0167 0.0551 0.5
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.0167 0.0551 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.0551 0.0551
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0167 0.0551 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.0167 0.0551 0.5
Brugia malayi RE18450p 0.0167 0.0551 0.5

Activities

Activity type Activity value Assay description Source Reference
CLH (ADMET) = 17 uL/min Intrinsic clearance in human hepatocytes measured per 10'6 cells ChEMBL. 24456472
IC50 (binding) = 0.1 nM Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay ChEMBL. 24456472
IC50 (binding) = 0.2 nM Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay) BINDINGDB. No reference
IC50 (functional) = 6 nM Antiproliferative activity against human SJSA1 cells assessed as inhibition of EdU incorporation after 1 hr by Click-iT EdU HCS assay in presence of 10% human serum ChEMBL. 24456472

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24456472

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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