Detailed information for compound 447379

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.652 | Formula: C26H37F2N3O3S
  • H donors: 2 H acceptors: 3 LogP: 5.35 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC[C@@H](C(=O)Nc1ncc(s1)C(CCCC(OC)(C)C)C)NC(=O)CCc1cc(F)cc(c1)F
  • InChi: 1S/C26H37F2N3O3S/c1-6-8-21(30-23(32)11-10-18-13-19(27)15-20(28)14-18)24(33)31-25-29-16-22(35-25)17(2)9-7-12-26(3,4)34-5/h13-17,21H,6-12H2,1-5H3,(H,30,32)(H,29,31,33)/t17?,21-/m0/s1
  • InChiKey: ZANJNSDVAJGSLB-LFABVHOISA-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
Echinococcus granulosus 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
Loa Loa (eye worm) 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
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

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
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.1163 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1163 1 1
Giardia lamblia Prenyltransferase 0.0634 0.39 0.3751
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0316 0.0238 0.0238
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.1163 1 1
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0316 0.0238 0.0238
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0316 0.0238 0.0238
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.1163 1 1
Echinococcus granulosus protein farnesyltransferase subunit beta 0.0634 0.39 0.39
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.0634 0.39 0.39
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.0634 0.39 0.3751
Giardia lamblia Rab geranylgeranyltransferase 0.1163 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1163 1 1
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0316 0.0238 0.0238
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.0634 0.39 0.39
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0634 0.39 0.3751
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.1163 1 1
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0634 0.39 0.3751
Loa Loa (eye worm) hypothetical protein 0.1163 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1163 1 1
Leishmania major farnesyltransferase beta subunit 0.0634 0.39 1
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.0634 0.39 0.3751
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.0634 0.39 0.3751
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.0634 0.39 0.5991
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0316 0.0238 0.0238
Onchocerca volvulus 0.0316 0.0238 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0846 0.635 0.6262
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0316 0.0238 0.0238
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0634 0.39 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.0634 0.39 0.3751
Plasmodium falciparum protein farnesyltransferase subunit beta 0.0634 0.39 0.3751
Trypanosoma cruzi protein farnesyltransferase, putative 0.0634 0.39 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.1163 1 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0316 0.0238 0.0238
Plasmodium vivax prenyltransferase alpha subunit, putative 0.1163 1 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0634 0.39 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0634 0.39 0.3751
Plasmodium vivax conserved Plasmodium protein, unknown function 0.0462 0.1916 0.1719
Toxoplasma gondii hypothetical protein 0.0846 0.635 1
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.0634 0.39 0.3751
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.0634 0.39 0.39
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.1163 1 1
Schistosoma mansoni protein farnesyltransferase subunit beta 0.0634 0.39 0.39

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 nM Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay ChEMBL. 17764937
IC50 (binding) = 0.14 nM Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay ChEMBL. 17764937
IC50 (binding) = 10 nM Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta40 production by cell free assay ChEMBL. 17764937
IC50 (binding) = 10 nM Inhibition of gamma secretase C100Flag cleavaging activity in HeLa cell membranes assessed as M-amyloid beta40 production by cell free assay ChEMBL. 17764937

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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