Detailed information for compound 1824817

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.51 | Formula: C27H31Cl2NO5S
  • H donors: 1 H acceptors: 5 LogP: 5.1 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H](N1[C@H](c2ccc(cc2)Cl)[C@H](C[C@](C1=O)(C)CC(=O)O)c1cccc(c1)Cl)CS(=O)(=O)C1CC1
  • InChi: 1S/C27H31Cl2NO5S/c1-3-21(16-36(34,35)22-11-12-22)30-25(17-7-9-19(28)10-8-17)23(18-5-4-6-20(29)13-18)14-27(2,26(30)33)15-24(31)32/h4-10,13,21-23,25H,3,11-12,14-16H2,1-2H3,(H,31,32)/t21-,23+,25+,27+/m0/s1
  • InChiKey: IOLRGTBIJIDHTR-OCBXDECUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 coup transcription factor 0.1198 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0565 0.4637 0.4637
Loa Loa (eye worm) hypothetical protein 0.1198 1 1
Brugia malayi Steroid receptor seven-up type 2 0.1198 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0565 0.4637 0.4637
Brugia malayi nuclear receptor RXR 0.0633 0.5211 0.5211
Schistosoma mansoni steroid hormone receptor ad4bp 0.1198 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0633 0.5211 0.5211
Onchocerca volvulus Protein ultraspiracle homolog 0.1198 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0565 0.4637 0.4637
Brugia malayi photoreceptor-specific nuclear receptor 0.1198 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0565 0.4637 0.4637
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1198 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1198 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.1198 1 1
Schistosoma mansoni thyroid hormone receptor 0.1198 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0565 0.4637 0.4637
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1198 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.1198 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1198 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0565 0.4637 0.4637
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0633 0.5211 0.5211
Brugia malayi conserved hypotetical protein 0.0565 0.4637 0.4637
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0565 0.4637 0.4637
Brugia malayi hypothetical protein 0.0633 0.5211 0.5211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1198 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0633 0.5211 0.5211
Loa Loa (eye worm) hypothetical protein 0.1198 1 1
Schistosoma mansoni nuclear hormone receptor 0.0565 0.4637 0.4637
Echinococcus granulosus tumor protein p63 0.0408 0.3306 0.3306
Brugia malayi nuclear receptor NHR-88 0.0565 0.4637 0.4637
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1198 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0565 0.4637 0.4637
Brugia malayi nuclear receptor RXR 0.0565 0.4637 0.4637
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1198 1 1
Brugia malayi steroid hormone receptor 0.1198 1 1
Loa Loa (eye worm) DR-78 0.0565 0.4637 0.4637
Brugia malayi nuclear receptor NHR-67 0.0565 0.4637 0.4637
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0354 0.0354
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0633 0.5211 0.5211
Brugia malayi ecdysone receptor 0.0565 0.4637 0.4637
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1198 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1198 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1198 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1198 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1198 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.1198 1 1
Echinococcus multilocularis tumor protein p63 0.0408 0.3306 0.3306
Schistosoma mansoni nuclear hormone receptor 0.0565 0.4637 0.4637
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1198 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0565 0.4637 0.4637
Schistosoma mansoni RAR-like nuclear receptor 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.1198 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.1198 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0565 0.4637 0.4637
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1198 1 1
Onchocerca volvulus 0.0565 0.4637 0.4637
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0565 0.4637 0.4637
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Echinococcus granulosus thyroid hormone receptor alpha 0.0565 0.4637 0.4637
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0565 0.4637 0.4637
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0565 0.4637 0.4637
Loa Loa (eye worm) steroid hormone receptor 0.1198 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0565 0.4637 0.4637
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1198 1 1
Schistosoma mansoni nuclear hormone receptor 0.1198 1 1
Brugia malayi hypothetical protein 0.0565 0.4637 0.4637
Onchocerca volvulus 0.1198 1 1
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0354 0.0354
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Brugia malayi nuclear hormone receptor family member odr-7 0.0565 0.4637 0.4637
Echinococcus granulosus ecdysone induced protein 78C 0.1198 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1198 1 1
Brugia malayi Nuclear hormone receptor E75 0.0565 0.4637 0.4637
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1198 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1198 1 1
Echinococcus multilocularis FTZ F1 alpha 0.1198 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0633 0.5211 0.5211
Echinococcus granulosus Nuclear hormone receptor HR96 0.0565 0.4637 0.4637
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Brugia malayi nuclear hormone receptor 0.0565 0.4637 0.4637
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0565 0.4637 0.4637
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1198 1 1
Brugia malayi hypothetical protein 0.0633 0.5211 0.5211
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1198 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1198 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1198 1 1
Brugia malayi nuclear hormone receptor 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Onchocerca volvulus 0.0565 0.4637 0.4637
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1198 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1198 1 1
Mycobacterium ulcerans hypothetical protein 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1198 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1198 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.0633 0.5211 0.5211
Loa Loa (eye worm) hypothetical protein 0.0633 0.5211 0.5211
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.1198 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0565 0.4637 0.4637
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.0633 0.5211 0.5211
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0633 0.5211 0.5211
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1198 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.1198 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0565 0.4637 0.4637
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Loa Loa (eye worm) hypothetical protein 0.0633 0.5211 0.5211
Loa Loa (eye worm) hypothetical protein 0.1198 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1198 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0565 0.4637 0.4637
Schistosoma mansoni thyroid hormone receptor 0.1198 1 1
Schistosoma mansoni nuclear receptor 0.0565 0.4637 0.4637
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1198 1 1
Echinococcus granulosus FTZ F1 alpha 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Loa Loa (eye worm) hypothetical protein 0.1198 1 1
Onchocerca volvulus 0.006 0.0354 0.0354
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1198 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0565 0.4637 0.4637
Loa Loa (eye worm) hypothetical protein 0.0633 0.5211 0.5211
Schistosoma mansoni nuclear receptor 0.0565 0.4637 0.4637
Onchocerca volvulus Bile acid receptor homolog 0.1198 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0633 0.5211 0.5211
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1198 1 1
Schistosoma mansoni zinc finger protein 0.0565 0.4637 0.4637
Brugia malayi nuclear receptor NHR-88 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Brugia malayi Nuclear hormone receptor E75 0.0565 0.4637 0.4637
Brugia malayi tailless protein 0.0565 0.4637 0.4637
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0565 0.4637 0.4637
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1198 1 1
Brugia malayi hypothetical protein 0.0565 0.4637 0.4637
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637
Echinococcus multilocularis nuclear receptor nhr 48 0.0565 0.4637 0.4637
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1198 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 0.4637 0.4637

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 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 (binding) = 1.7 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. 24456472
IC50 (functional) = 73 nM Antiproliferative activity against human SJSA1 cells assessed as induction of p21 gene level by qRT-PCR 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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