TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 704.867 | Formula: C36H50F2N4O6S
H donors: 4 H acceptors: 6 LogP: 4.15 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CCCS(=O)(=O)[C@@H]1CN[C@H](C1)[C@H]([C@@H](NC(=O)[C@@H](N1CC[C@](C1=O)(NC(=O)C)C(CC)C)CCc1ccccc1)Cc1cc(F)cc(c1)F)O
InChi: 1S/C36H50F2N4O6S/c1-5-16-49(47,48)29-21-30(39-22-29)33(44)31(19-26-17-27(37)20-28(38)18-26)40-34(45)32(13-12-25-10-8-7-9-11-25)42-15-14-36(35(42)46,23(3)6-2)41-24(4)43/h7-11,17-18,20,23,29-33,39,44H,5-6,12-16,19,21-22H2,1-4H3,(H,40,45)(H,41,43)/t23?,29-,30+,31-,32-,33+,36-/m0/s1
InChiKey: KKMCDUNMVHVGEW-ZDCQLQKLSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	memapsin-2 (A01 family)	Get druggable targets OG5_135830	All targets in OG5_135830
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin VII	beta-site APP-cleaving enzyme 1	401 aa	352 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0118	0.0731	0.387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0648	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.073	0.105
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0144	0.1055	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0087	0.0336	0.0336
Entamoeba histolytica	hypothetical protein	0.0488	0.54	0.7652
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0111	0.0648	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0087	0.0336	0.0483
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0611	0.6954	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0144	0.1055	0.1249
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0648	0.0932
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0087	0.0336	0.3186
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0144	0.1055	0.1055
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0144	0.1055	0.5581
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0299	0.3017	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.021	0.189	0.189
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0087	0.0336	0.3186
Onchocerca volvulus		0.032	0.3277	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.073	0.105
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0144	0.1055	0.1086
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0852	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0144	0.1055	0.1517
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0275	0.2719	0.3601
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0585	0.6626	0.9505
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0648	0.0932
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0144	0.1055	0.1055
Loa Loa (eye worm)	hypothetical protein	0.0399	0.4273	0.5059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0648	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0325	0.0467
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.073	0.105
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.0416	0.0598
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0144	0.1055	0.1517
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.0416	0.0598
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.021	0.189	0.2348
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0087	0.0336	0.0483
Trypanosoma cruzi	target of rapamycin kinase 3	0.0118	0.0731	0.1052
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.021	0.189	0.2718
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0077	0.0218	0.1155
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0087	0.0336	0.1778
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0087	0.0336	0.0336
Schistosoma mansoni	memapsin-2 (A01 family)	0.0521	0.5818	0.5818
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0087	0.0336	0.0483
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0488	0.54	0.7652
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0323	0.0465
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.021	0.189	0.2718
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0325	0.0467
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.021	0.189	0.2718
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0648	0.0932
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0407	0.0585
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0422	0.4571	0.6573
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.021	0.189	0.2348
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0144	0.1055	0.1055
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0422	0.4571	0.6573
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0325	0.0467
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0611	0.6954	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0498	0.0716
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.073	0.105
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0611	0.6954	1
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0852	1	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0611	0.6954	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0118	0.0731	0.6934
Loa Loa (eye worm)	phosphatidylinositol 3	0.0729	0.8446	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0184	0.1562	0.2247
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0087	0.0336	0.0336
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0241	0.2289	0.3291
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0144	0.1055	0.5581
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0407	0.0585
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0118	0.073	0.105
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0648	0.0932
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.021	0.189	0.2718
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0087	0.0336	0.0483
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0323	0.0465
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0111	0.0648	0.0932
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0149	0.1124	0.0354
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0144	0.1055	0.1517
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0611	0.6954	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0184	0.1562	0.185
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0087	0.0336	0.5
Echinococcus multilocularis	Zinc finger, PHD finger	0.0087	0.0336	0.0336
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0399	0.4273	0.4273
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0087	0.0336	0.0483
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.007	0.0127	0.0672
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0087	0.0336	0.0336
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.021	0.189	0.2718
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0611	0.6954	1
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0087	0.0336	0.0483
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0144	0.1055	0.1517
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0087	0.0336	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0093	0.0416	0.0598
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0399	0.4273	0.4273
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0144	0.1055	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.0823	0.1183
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0102	0.0532	0.0766
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0144	0.1055	0.1517
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.021	0.189	1
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0087	0.0336	0.0398
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0087	0.0336	0.0336
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0144	0.1055	0.1517
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0399	0.4273	0.6145
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0144	0.1055	0.1086
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0325	0.0467
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0086	0.0323	0.0465
Loa Loa (eye worm)	hypothetical protein	0.0212	0.1923	0.2277
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0611	0.6954	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 45 nM	Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by immunoprecipitation assay	ChEMBL.	21974952

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

ChEMBL: CHEMBL1917914

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1568682