Detailed information for compound 920983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.567 | Formula: C28H36Cl2N2O5S
  • H donors: 1 H acceptors: 5 LogP: 5.29 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](C(C)(C)C)CS(=O)(=O)N(C)C)c1ccc(cc1)Cl
  • InChi: 1S/C28H36Cl2N2O5S/c1-27(2,3)23(17-38(36,37)31(5)6)32-25(18-10-12-20(29)13-11-18)22(19-8-7-9-21(30)14-19)15-28(4,26(32)35)16-24(33)34/h7-14,22-23,25H,15-17H2,1-6H3,(H,33,34)/t22-,23-,25-,28-/m1/s1
  • InChiKey: HPLIFNBTIOMIPU-QMHRWYJISA-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
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0106 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1071 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1071 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0106 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0106 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0106 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0106 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0056 0.1071 0.1071
Schistosoma mansoni coup transcription factor 0.0106 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0106 1 1
Brugia malayi hypothetical protein 0.0056 0.1071 0.1071
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0106 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0106 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0106 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0106 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0106 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0106 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0106 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0106 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0106 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0106 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0106 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0106 1 1
Brugia malayi steroid hormone receptor 0.0106 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0056 0.1071 0.1071
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1071 0.1071
Brugia malayi hypothetical protein 0.0056 0.1071 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0106 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0056 0.1071 0.1071
Schistosoma mansoni thyroid hormone receptor 0.0106 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0106 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0106 1 1
Schistosoma mansoni thyroid hormone receptor 0.0106 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0106 1 1
Echinococcus granulosus FTZ F1 alpha 0.0106 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0106 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0106 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0056 0.1071 0.1071
Onchocerca volvulus 0.0106 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0106 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1071 0.1071
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0106 1 1
Brugia malayi nuclear receptor RXR 0.0056 0.1071 0.1071
Schistosoma mansoni RAR-like nuclear receptor 0.0106 1 1
Brugia malayi nuclear hormone receptor 0.0106 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1071 0.1071
Echinococcus multilocularis thyroid hormone receptor alpha 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0106 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0106 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0106 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0056 0.1071 0.1071
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0106 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0106 1 1
Schistosoma mansoni nuclear hormone receptor 0.0106 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0106 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0106 1 1
Brugia malayi nuclear receptor NHR-88 0.0106 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0056 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0106 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0106 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0106 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0106 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0106 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0106 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0056 0.1071 0.1071
Loa Loa (eye worm) hypothetical protein 0.0106 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0106 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0106 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0106 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0106 1 1

Activities

Activity type Activity value Assay description Source Reference
CLH (ADMET) = 4.9 uL/min Intrinsic clearance in human hepatocytes measured per 10'6 cells ChEMBL. 25042256
IC50 (binding) = 0.24 nM Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of interaction with human p53 after 1 hr by HTRF assay in presence of 15% human serum ChEMBL. 25042256
IC50 (functional) = 5.2 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. 25042256

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25042256

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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