Detailed information for compound 447389

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.654 | Formula: C23H41N3O4S
  • H donors: 3 H acceptors: 4 LogP: 4.37 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC[C@@H](C(=O)Nc1ncc(s1)[C@@H](CCCC(OC)(C)C)C)NC(=O)[C@H](C(C)(C)C)O
  • InChi: 1S/C23H41N3O4S/c1-9-11-16(25-20(29)18(27)22(3,4)5)19(28)26-21-24-14-17(31-21)15(2)12-10-13-23(6,7)30-8/h14-16,18,27H,9-13H2,1-8H3,(H,25,29)(H,24,26,28)/t15-,16+,18-/m1/s1
  • InChiKey: URHOPXMUZHWVON-SOLBZPMBSA-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 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
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
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
Plasmodium vivax conserved Plasmodium protein, unknown function 0.1128 0.0478 0.2216
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.1036 0.042 0.0391
Schistosoma mansoni serine/threonine protein kinase 0.3616 0.2054 0.203
Trypanosoma brucei hypothetical protein, conserved 0.1036 0.042 0.1927
Brugia malayi hypothetical protein 0.7739 0.4664 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.3517 0.1991 0.1967
Trypanosoma cruzi protein farnesyltransferase, putative 0.1549 0.0744 0.3531
Echinococcus multilocularis cyclin dependent kinase 0.3616 0.2054 0.203
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.1036 0.042 0.1927
Loa Loa (eye worm) hypothetical protein 0.7739 0.4664 0.4648
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.3517 0.1991 0.969
Trypanosoma cruzi hypothetical protein, conserved 0.1036 0.042 0.1927
Leishmania major farnesyltransferase beta subunit 0.1549 0.0744 0.3625
Echinococcus granulosus protein prenyltransferase alpha subunit 0.1036 0.042 0.0391
Loa Loa (eye worm) hypothetical protein 1.6167 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.207 0.1074 0.1048
Giardia lamblia Kinase, CMGC CDK 0.3616 0.2054 1
Trypanosoma brucei cdc2-related kinase 3 0.3616 0.2054 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.3517 0.1991 0.969
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.1036 0.042 0.0391
Trichomonas vaginalis CMGC family protein kinase 0.3616 0.2054 1
Trichomonas vaginalis type I geranylgeranyltransferase beta subunit, putative 0.1549 0.0744 0.3531
Plasmodium vivax protein kinase Crk2 0.3616 0.2054 1
Giardia lamblia Rab geranylgeranyltransferase 0.3517 0.1991 0.969
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.3517 0.1991 0.969
Giardia lamblia Prenyltransferase 0.1549 0.0744 0.3531
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.1036 0.042 0.1927
Brugia malayi Prenyltransferase and squalene oxidase repeat family protein 0.1549 0.0744 0.1542
Trypanosoma cruzi hypothetical protein, conserved 0.1036 0.042 0.1927
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.3616 0.2054 0.203
Trypanosoma brucei cdc2-related kinase 1 0.3616 0.2054 1
Loa Loa (eye worm) hypothetical protein 0.3517 0.1991 0.1967
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.1036 0.042 0.1927
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.1036 0.042 0.1927
Plasmodium falciparum protein farnesyltransferase subunit beta 0.1549 0.0744 0.3531
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.3616 0.2054 1
Trichomonas vaginalis CMGC family protein kinase 0.3616 0.2054 1
Toxoplasma gondii hypothetical protein 0.1036 0.042 0.1927
Echinococcus granulosus protein farnesyltransferase subunit beta 0.1549 0.0744 0.0717
Brugia malayi Cyclin, N-terminal domain containing protein 0.207 0.1074 0.2254
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.2481 0.1335 0.6448
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1549 0.0744 0.3531
Trypanosoma cruzi protein farnesyltransferase, putative 0.1549 0.0744 0.3531
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.1549 0.0744 0.3531
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.3517 0.1991 0.1967
Toxoplasma gondii prenyltransferase and squalene oxidase repeat-containing protein 0.1549 0.0744 0.3531
Trypanosoma cruzi cdc2-related kinase 3 0.3616 0.2054 1
Echinococcus multilocularis cyclin dependent kinase 1 0.3616 0.2054 0.203
Trypanosoma cruzi lanosterol synthase, putative 0.0793 0.0266 0.1166
Entamoeba histolytica protein farnesyltransferase beta subunit, putative 0.1549 0.0744 0.3531
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.3517 0.1991 0.969
Leishmania major protein farnesyltransferase alpha subunit, putative 0.1036 0.042 0.2045
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.3616 0.2054 0.203
Plasmodium vivax farnesyltransferase beta subunit, putative 0.1549 0.0744 0.3531
Loa Loa (eye worm) hypothetical protein 0.7739 0.4664 0.4648
Brugia malayi Protein kinase domain containing protein 0.3616 0.2054 0.4367
Entamoeba histolytica cell division protein kinase 2, putative 0.3616 0.2054 1
Giardia lamblia Rab geranylgeranyltransferase 0.1036 0.042 0.1927
Trypanosoma cruzi cdc2-related kinase 3 0.3616 0.2054 1
Toxoplasma gondii hypothetical protein 0.2481 0.1335 0.6448
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.1036 0.042 0.0391
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.3517 0.1991 0.4231
Trypanosoma cruzi cdc2-related kinase 1 0.3616 0.2054 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.1036 0.042 0.1927
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.1036 0.042 0.1927
Echinococcus multilocularis cyclin dependent kinase 1 0.3616 0.2054 0.203
Echinococcus granulosus cyclin dependent kinase 5 0.3616 0.2054 0.203
Schistosoma mansoni cyclin-dependent kinase 5 activator 1.6167 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.3517 0.1991 0.969
Trypanosoma cruzi cdc2-related kinase 1 0.3616 0.2054 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.1549 0.0744 0.0717
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1549 0.0744 0.3531
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.3616 0.2054 0.203
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.1036 0.042 0.0842
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.3616 0.2054 0.203
Leishmania major geranylgeranyltransferase, putative 0.042 0.003 0.0146
Plasmodium falciparum protein kinase 5 0.3616 0.2054 1
Echinococcus multilocularis protein farnesyltransferase subunit beta 0.1549 0.0744 0.0717
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.1036 0.042 0.0391
Schistosoma mansoni serine/threonine protein kinase 0.3616 0.2054 0.203
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.3616 0.2054 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.3517 0.1991 0.1967
Echinococcus multilocularis cyclin dependent kinase 5 0.3616 0.2054 0.203
Echinococcus granulosus cyclin dependent kinase 0.3616 0.2054 0.203
Giardia lamblia Kinase, CMGC CDK 0.3616 0.2054 1
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.1036 0.042 0.1927
Trypanosoma brucei protein farnesyltransferase beta subunit 0.1549 0.0744 0.3531
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.1036 0.042 0.1927
Trichomonas vaginalis geranylgeranyl transferase type beta subunit, putative 0.1549 0.0744 0.3531
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.1036 0.042 0.1927
Trichomonas vaginalis geranylgeranyl transferase type II beta subunit, putative 0.1549 0.0744 0.3531
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.3616 0.2054 1
Trichomonas vaginalis CMGC family protein kinase 0.3616 0.2054 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.3517 0.1991 0.1967
Trypanosoma cruzi lanosterol synthase, putative 0.0793 0.0266 0.1166
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1036 0.042 0.1927
Loa Loa (eye worm) hypothetical protein 0.3578 0.2029 0.2005
Trypanosoma brucei lanosterol synthase 0.0793 0.0266 0.1166
Schistosoma mansoni protein farnesyltransferase subunit beta 0.1549 0.0744 0.0717
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0793 0.0266 0.5
Onchocerca volvulus 0.1036 0.042 0.5
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.3517 0.1991 0.969
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.1036 0.042 0.0391
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 1.6167 1 1
Brugia malayi cell division control protein 2 homolog 0.3616 0.2054 0.4367
Echinococcus granulosus cyclin dependent kinase 1 0.3616 0.2054 0.203
Entamoeba histolytica cell division protein kinase 2, putative 0.3616 0.2054 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.14 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) = 1.14 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) = 9.9 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) = 9.9 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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