Detailed information for compound 320577

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.086 | Formula: C23H30ClN3O3S2
  • H donors: 2 H acceptors: 3 LogP: 4.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CC(=O)Nc1ccc2c(c1)CC1CCC(C2)C1NS(=O)(=O)c1ccc(s1)Cl)CC
  • InChi: 1S/C23H30ClN3O3S2/c1-3-27(4-2)14-21(28)25-19-8-7-15-11-16-5-6-17(12-18(15)13-19)23(16)26-32(29,30)22-10-9-20(24)31-22/h7-10,13,16-17,23,26H,3-6,11-12,14H2,1-2H3,(H,25,28)
  • InChiKey: YDJACBDTHCTAMI-UHFFFAOYSA-N  

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 APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma mansoni gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus multilocularis gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Loa Loa (eye worm) gamma-secretase subunit aph-1 Get druggable targets OG5_130831 All targets in OG5_130831
Schistosoma japonicum ko:K06172 anterior pharynx defective 1, putative Get druggable targets OG5_130831 All targets in OG5_130831

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 Ligand-binding domain of nuclear hormone receptor family protein 0.0292 0.9804 0.9776
Trypanosoma cruzi cytochrome P450, putative 0.0148 0.1804 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0292 0.9804 0.9776
Loa Loa (eye worm) hypothetical protein 0.0154 0.2168 0.1047
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0292 0.9804 0.9776
Loa Loa (eye worm) hypothetical protein 0.0292 0.9804 0.9776
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0292 0.9804 0.9776
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0292 0.9804 0.9776
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0292 0.9804 0.9776
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0292 0.9804 0.9776
Loa Loa (eye worm) hypothetical protein 0.0292 0.9804 0.9776
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0292 0.9804 0.9776
Brugia malayi Cytochrome P450 family protein 0.0148 0.1804 0.0631
Loa Loa (eye worm) hypothetical protein 0.0292 0.9804 0.9776
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0292 0.9804 0.9776
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0292 0.9804 0.9776
Echinococcus granulosus ecdysone induced protein 78C 0.0292 0.9804 0.9776
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0292 0.9804 0.9776
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0292 0.9804 0.9776
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0154 0.2168 0.1047
Schistosoma mansoni steroid hormone receptor ad4bp 0.0292 0.9804 0.9776
Schistosoma mansoni thyroid hormone receptor 0.0292 0.9804 0.9776
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0148 0.1804 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0154 0.2168 0.1047
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0292 0.9804 0.9776
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0292 0.9804 0.9776
Trypanosoma cruzi cytochrome P450, putative 0.0148 0.1804 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0292 0.9804 0.9776
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0292 0.9804 0.9776
Brugia malayi Cytochrome P450 family protein 0.0148 0.1804 0.0631
Brugia malayi ecdysteroid receptor 0.0292 0.9804 0.9776
Schistosoma mansoni hypothetical protein 0.0258 0.7895 0.7594
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0292 0.9804 0.9776
Schistosoma mansoni nuclear hormone receptor 0.0292 0.9804 0.9776
Leishmania major cytochrome p450-like protein 0.0148 0.1804 0.5
Brugia malayi nuclear hormone receptor 0.0292 0.9804 0.9776
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0292 0.9804 0.9776
Loa Loa (eye worm) hypothetical protein 0.0154 0.2168 0.1047
Brugia malayi nuclear receptor NHR-88 0.0292 0.9804 0.9776
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0292 0.9804 0.9776
Brugia malayi photoreceptor-specific nuclear receptor 0.0292 0.9804 0.9776
Trypanosoma brucei RNA helicase, putative 0.0258 0.7895 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0292 0.9804 0.9776
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0292 0.9804 0.9776
Loa Loa (eye worm) hypothetical protein 0.0292 0.9804 0.9776
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0292 0.9804 0.9776
Onchocerca volvulus Bile acid receptor homolog 0.0292 0.9804 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0292 0.9804 0.9776
Trypanosoma brucei cytochrome P450, putative 0.0148 0.1804 0.2285
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0292 0.9804 0.9776
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0154 0.2168 0.1047
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0292 0.9804 0.9776
Schistosoma mansoni thyroid hormone receptor 0.0292 0.9804 0.9776
Brugia malayi nuclear receptor RXR 0.0154 0.2168 0.1047
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0292 0.9804 0.9776
Brugia malayi steroid hormone receptor 0.0292 0.9804 0.9776
Loa Loa (eye worm) cytochrome P450 family protein 0.0148 0.1804 0.0631
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0292 0.9804 1
Echinococcus multilocularis FTZ F1 alpha 0.0292 0.9804 0.9776
Echinococcus multilocularis thyroid hormone receptor alpha 0.0292 0.9804 0.9776
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0292 0.9804 0.9776
Loa Loa (eye worm) hypothetical protein 0.0292 0.9804 0.9776
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0154 0.2168 0.1047
Echinococcus multilocularis ecdysone induced protein 78C 0.0292 0.9804 0.9776
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0292 0.9804 0.9776
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0292 0.9804 0.9776
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0292 0.9804 0.9776
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0292 0.9804 0.9776
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0292 0.9804 0.9776
Schistosoma mansoni RAR-like nuclear receptor 0.0292 0.9804 0.9776
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0292 0.9804 0.9776
Loa Loa (eye worm) cytochrome P450 family protein 0.0148 0.1804 0.0631
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0154 0.2168 0.1047
Onchocerca volvulus Protein ultraspiracle homolog 0.0292 0.9804 1
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 1 1
Loa Loa (eye worm) hypothetical protein 0.0292 0.9804 0.9776
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0292 0.9804 0.9776
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0292 0.9804 0.9776
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0292 0.9804 0.9776
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0292 0.9804 0.9776
Loa Loa (eye worm) hypothetical protein 0.0292 0.9804 0.9776
Loa Loa (eye worm) CYP4Cod1 0.0148 0.1804 0.0631
Schistosoma mansoni coup transcription factor 0.0292 0.9804 0.9776
Brugia malayi Nuclear hormone receptor-like 1 0.0292 0.9804 0.9776
Brugia malayi hypothetical protein 0.0154 0.2168 0.1047
Loa Loa (eye worm) hypothetical protein 0.0154 0.2168 0.1047
Brugia malayi Nuclear hormone receptor-like 1 0.0154 0.2168 0.1047
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0292 0.9804 0.9776
Loa Loa (eye worm) hypothetical protein 0.0292 0.9804 0.9776
Echinococcus granulosus FTZ F1 alpha 0.0292 0.9804 0.9776
Brugia malayi hypothetical protein 0.0154 0.2168 0.1047
Loa Loa (eye worm) hypothetical protein 0.0154 0.2168 0.1047
Loa Loa (eye worm) steroid hormone receptor 0.0292 0.9804 0.9776
Brugia malayi Nuclear hormone receptor-like 1 0.0154 0.2168 0.1047
Loa Loa (eye worm) hypothetical protein 0.0154 0.2168 0.1047
Schistosoma mansoni retinoic acid receptor RXR 0.0292 0.9804 0.9776
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0292 0.9804 0.9776
Onchocerca volvulus 0.0292 0.9804 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0292 0.9804 0.9776

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 41 nM Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells ChEMBL. 15603957
IC50 (functional) = 41 nM Inhibitory concentration against Gamma-secretase in whole cell inhibition assay using SH-SY5Y cells ChEMBL. 15603957

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

1 literature reference was collected for this gene.

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