Detailed information for compound 1118753

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.617 | Formula: C27H40N2O5
  • H donors: 3 H acceptors: 4 LogP: 5.49 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)CC(C)C)CC1CCCCC1)O
  • InChi: 1S/C27H40N2O5/c1-4-34-27(33)25(31)22(18-21-13-9-6-10-14-21)29-26(32)23(17-19(2)3)28-24(30)16-15-20-11-7-5-8-12-20/h5,7-8,11-12,15-16,19,21-23,25,31H,4,6,9-10,13-14,17-18H2,1-3H3,(H,28,30)(H,29,32)/b16-15+/t22-,23-,25+/m0/s1
  • InChiKey: AZHYBJQPCCNXNC-XGEQSBFVSA-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 APH1B gamma secretase subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
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
Echinococcus granulosus gamma secretase subunit aph 1 Get druggable targets OG5_130831 All targets in OG5_130831
Brugia malayi gamma-secretase subunit aph-1 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
Loa Loa (eye worm) MBCTL1 0.0057 0.0858 0.076
Loa Loa (eye worm) hypothetical protein 0.0055 0.079 0.0678
Trypanosoma brucei Aph-1 protein, putative 0.0115 0.2709 1
Schistosoma mansoni hypothetical protein 0.0339 0.9871 0.9869
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.2709 1
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0634 0.0489
Brugia malayi mbt repeat family protein 0.005 0.0634 0.0595
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0238 0.6628 0.6667
Loa Loa (eye worm) RNA binding protein 0.0134 0.3304 0.3724
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.0858 0.0862
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0199 0.5375 0.5381
Loa Loa (eye worm) hypothetical protein 0.0043 0.0414 0.0222
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3304 0.321
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0296 0.8483 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0634 0.0489
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0634 0.0503
Entamoeba histolytica hypothetical protein 0.0035 0.0138 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.0414 0.033
Echinococcus granulosus dna polymerase eta 0.0043 0.0414 0.0283
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.0858 0.0739
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0231 0.0111
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0031 0 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.0858 0.0729
Leishmania major DNA polymerase eta, putative 0.0043 0.0414 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3304 0.321
Loa Loa (eye worm) TAR-binding protein 0.0134 0.3304 0.3724
Schistosoma mansoni gamma-secretase subunit aph-1 0.0296 0.8483 0.8462
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.0858 0.0739
Echinococcus granulosus geminin 0.0339 0.9871 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.0858 0.0739
Echinococcus multilocularis tar DNA binding protein 0.0134 0.3304 0.3253
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0238 0.6628 0.6667
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0238 0.6628 0.6667
Schistosoma mansoni hypothetical protein 0.0038 0.0231 0.0094
Onchocerca volvulus 0.005 0.0634 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0858 0.076
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0634 0.0503
Echinococcus multilocularis dna polymerase eta 0.0043 0.0414 0.0283
Entamoeba histolytica hypothetical protein 0.0035 0.0138 0.5
Brugia malayi gamma-secretase subunit aph-1 0.0296 0.8483 1
Echinococcus multilocularis geminin 0.0339 0.9871 1
Schistosoma mansoni DNA polymerase eta 0.0043 0.0414 0.0279
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0238 0.6628 0.6667
Schistosoma mansoni hypothetical protein 0.0306 0.8823 0.8806
Trypanosoma cruzi Aph-1 protein, putative 0.0115 0.2709 1
Brugia malayi TAR-binding protein 0.0134 0.3304 0.3794
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.0858 0.0739
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0238 0.6628 0.658
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3304 0.321
Brugia malayi RNA binding protein 0.0134 0.3304 0.3794
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0634 0.0503
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0634 0.051
Brugia malayi mbt repeat family protein 0.005 0.0634 0.0595
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.079 0.0781
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.3304 0.3794
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.079 0.0781
Trypanosoma cruzi DNA polymerase eta, putative 0.0043 0.0414 0.1527
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0238 0.6628 0.7776
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0238 0.6628 0.7751
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.3304 0.3724
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0634 0.051
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3304 0.321
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3304 0.321
Echinococcus granulosus tar DNA binding protein 0.0134 0.3304 0.3253
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0238 0.6628 0.658
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0199 0.5375 0.5381
Entamoeba histolytica hypothetical protein 0.0035 0.0138 0.5
Echinococcus multilocularis gamma secretase subunit aph 1 0.0296 0.8483 0.8574
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0238 0.6628 0.658
Schistosoma mansoni hypothetical protein 0.0339 0.9871 0.9869
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0634 0.051
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0634 0.051
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0634 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0138 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.079 0.0678
Echinococcus granulosus gamma secretase subunit aph 1 0.0296 0.8483 0.8574

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5000 nM Inhibition of gamma secretase-mediated total amyloid beta production in human H4 cells ChEMBL. 19694467

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

Bibliographic References

1 literature reference was collected for this gene.

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