Detailed information for compound 438669

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 671.837 | Formula: C36H47F2N3O5S
  • H donors: 4 H acceptors: 5 LogP: 5.99 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC(S(=O)(=O)C[C@H](C(=O)N[C@H]([C@@H](CNCc1cccc(c1)CC)O)Cc1cc(F)cc(c1)F)NC(=O)c1ccccc1)CCC
  • InChi: 1S/C36H47F2N3O5S/c1-4-11-31(12-5-2)47(45,46)24-33(41-35(43)28-15-8-7-9-16-28)36(44)40-32(20-27-18-29(37)21-30(38)19-27)34(42)23-39-22-26-14-10-13-25(6-3)17-26/h7-10,13-19,21,31-34,39,42H,4-6,11-12,20,22-24H2,1-3H3,(H,40,44)(H,41,43)/t32-,33+,34+/m0/s1
  • InChiKey: DYJSRBZNIWQLJJ-LBFZIJHGSA-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 beta-site APP-cleaving enzyme 1 Starlite/ChEMBL References
Homo sapiens cathepsin B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Neospora caninum Cathepsin B-like protease (Precursor), related Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus multilocularis cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania mexicana cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus granulosus cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania donovani cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania braziliensis cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma brucei gambiense cysteine peptidase C (CPC), putative,CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like, putative Get druggable targets OG5_127800 All targets in OG5_127800
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni memapsin-2 (A01 family) Get druggable targets OG5_135830 All targets in OG5_135830
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni SmCB2 peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Loa Loa (eye worm) cathepsin B Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum ko:K07747 beta-site APP-cleaving enzyme 2 (memapsin 1) [EC3.4.23.45], putative Get druggable targets OG5_135830 All targets in OG5_135830
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Toxoplasma gondii cathepsin B Get druggable targets OG5_127800 All targets in OG5_127800
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma cruzi cysteine peptidase C (CPC), putative Get druggable targets OG5_127800 All targets in OG5_127800
Giardia lamblia Cathepsin B precursor Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Leishmania infantum cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum Cathepsin B-like cysteine proteinase precursor, putative Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma cruzi cysteine peptidase C (CPC), putative Get druggable targets OG5_127800 All targets in OG5_127800
Giardia lamblia Cathepsin B precursor Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni cathepsin B-like peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni cathepsin B-like peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni cathepsin B-like peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus multilocularis cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Echinococcus granulosus cathepsin b Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma congolense cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Trypanosoma brucei cysteine peptidase C (CPC) Get druggable targets OG5_127800 All targets in OG5_127800
Brugia malayi cathepsin B-like cysteine proteinase Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma japonicum ko:K01363 cathepsin B [EC3.4.22.1], putative Get druggable targets OG5_127800 All targets in OG5_127800
Schistosoma mansoni cathepsin B-like peptidase (C01 family) Get druggable targets OG5_127800 All targets in OG5_127800
Giardia lamblia Cathepsin B precursor Get druggable targets OG5_127800 All targets in OG5_127800

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum dipeptidyl aminopeptidase 1 cathepsin B 339 aa 368 aa 26.9 %
Plasmodium falciparum plasmepsin VII beta-site APP-cleaving enzyme 1 401 aa 352 aa 21.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.9368 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.2193 0.2341
Schistosoma mansoni bile acid beta-glucosidase-related 0.0206 0.3133 0.3133
Brugia malayi Glycosyl hydrolases family 31 protein 0.0316 0.5412 0.4402
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0093 0.0789 0.0789
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0507 0.9368 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0092 0.0766 0.0766
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 0.2301 0.2301
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.9368 1
Echinococcus granulosus ceramide glucosyltransferase 0.0236 0.3756 0.6436
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.9368 1
Echinococcus granulosus beta galactosidase 0.0161 0.2193 0.3071
Toxoplasma gondii aspartyl protease ASP1 0.0092 0.0766 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0316 0.5412 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0055 0 0.5
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0093 0.0789 0.3428
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0092 0.0766 1
Schistosoma mansoni beta-galactosidase 0.0161 0.2193 0.2193
Loa Loa (eye worm) hypothetical protein 0.0166 0.2301 0.2456
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.5757 0.6145
Plasmodium falciparum plasmepsin I 0.0092 0.0766 0.5
Plasmodium falciparum plasmepsin II 0.0092 0.0766 0.5
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0077 0.0471 0.5971
Echinococcus multilocularis lysosomal alpha mannosidase 0.0093 0.0789 0.0049
Loa Loa (eye worm) hypothetical protein 0.0139 0.1747 0.1864
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0093 0.0789 1
Plasmodium vivax plasmepsin IV, putative 0.0092 0.0766 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.5757 0.6145
Plasmodium falciparum plasmepsin IV 0.0092 0.0766 0.5
Schistosoma mansoni ceramide glucosyltransferase 0.0236 0.3756 0.3756
Echinococcus multilocularis beta galactosidase 0.0161 0.2193 0.3071
Echinococcus multilocularis non lysosomal glucosylceramidase 0.0206 0.3133 0.5095
Echinococcus granulosus bile acid beta glucosidase 0.0206 0.3133 0.5095
Echinococcus granulosus cathepsin b 0.0166 0.2301 0.3304
Giardia lamblia Ceramide glucosyltransferase 0.0107 0.1083 1
Echinococcus granulosus non lysosomal glucosylceramidase 0.0206 0.3133 0.5095
Schistosoma mansoni alpha-glucosidase 0.0316 0.5412 0.5412
Onchocerca volvulus Glucosylceramidase homolog 0.0333 0.5757 1
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.9368 1
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.5757 0.6145
Schistosoma mansoni cathepsin D (A01 family) 0.0092 0.0766 0.0766
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0166 0.2301 0.2301
Loa Loa (eye worm) hypothetical protein 0.0074 0.0407 0.0434
Echinococcus multilocularis lysosomal alpha glucosidase 0.0316 0.5412 1
Schistosoma mansoni alpha-glucosidase 0.0316 0.5412 0.5412
Echinococcus multilocularis cathepsin b 0.0166 0.2301 0.3304
Loa Loa (eye worm) hypothetical protein 0.0092 0.0766 0.0818
Echinococcus granulosus lysosomal alpha mannosidase 0.0093 0.0789 0.0049
Plasmodium falciparum plasmepsin VI 0.0092 0.0766 0.5
Echinococcus multilocularis bile acid beta glucosidase 0.0206 0.3133 0.5095
Echinococcus granulosus cathepsin b 0.0166 0.2301 0.3304
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.9368 1
Echinococcus multilocularis ceramide glucosyltransferase 0.0236 0.3756 0.6436
Schistosoma mansoni ceramide glucosyltransferase 0.0236 0.3756 0.3756
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.5757 0.6145
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0507 0.9368 1
Onchocerca volvulus 0.0316 0.5412 0.8277
Schistosoma mansoni cathepsin D (A01 family) 0.0092 0.0766 0.0766
Schistosoma mansoni bile acid beta-glucosidase-related 0.0206 0.3133 0.3133
Echinococcus multilocularis cathepsin b 0.0166 0.2301 0.3304
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.5757 0.6145
Loa Loa (eye worm) ceramide glucosyltransferase 0.0236 0.3756 0.4009
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0316 0.5412 0.5777
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0093 0.0789 0.3428
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0092 0.0766 0.0818
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0092 0.0766 0.0818
Echinococcus multilocularis lysosomal alpha glucosidase 0.0316 0.5412 1
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.5757 0.6145
Brugia malayi Ceramide glucosyltransferase 0.0236 0.3756 0.2059
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0166 0.2301 1
Trichomonas vaginalis glucosylceramidase, putative 0.0351 0.6128 0.6541
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.5757 0.6145
Trichomonas vaginalis glucosylceramidase, putative 0.0351 0.6128 0.6541
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.9368 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.2193 0.2341
Plasmodium vivax aspartyl proteinase, putative 0.0092 0.0766 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 0.2301 0.2301
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0166 0.2301 0.2301

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 14 nM Inhibition of BACE expressed in HEK293 cells ChEMBL. 17049233
EC50 (binding) = 14 nM Inhibition of BACE expressed in HEK293 cells ChEMBL. 17049233
IC50 (binding) = 495 nM Inhibition of BACE ChEMBL. 17049233
IC50 (binding) = 495 nM Inhibition of cathepsin D ChEMBL. 17049233
IC50 (binding) = 495 nM Inhibition of BACE ChEMBL. 17049233
IC50 (binding) = 495 nM Inhibition of cathepsin D ChEMBL. 17049233

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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