TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 584.59 | Formula: C26H31F7N2O3S
H donors: 4 H acceptors: 2 LogP: 6.26 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: [O-][S@@+]1C[C@@H](Cc2cc(F)c(c(c2)OC(C(F)(F)F)C(F)(F)F)N)[C@@H]([C@H](C1)NCc1cccc(c1)C(C)(C)C)O
InChi: 1S/C26H31F7N2O3S/c1-24(2,3)17-6-4-5-14(8-17)11-35-19-13-39(37)12-16(22(19)36)7-15-9-18(27)21(34)20(10-15)38-23(25(28,29)30)26(31,32)33/h4-6,8-10,16,19,22-23,35-36H,7,11-13,34H2,1-3H3/t16-,19+,22+,39-/m1/s1
InChiKey: SVZBUJIOBQPGEC-UDLQCLCKSA-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	cathepsin D	Starlite/ChEMBL	References
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
Plasmodium falciparum	plasmepsin I	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	cathepsin E, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin II	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium hominis	aspartyl protease precursor	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Pepsinogen A1, related	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	plasmepsin	Get druggable targets OG5_126885	All targets in OG5_126885
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
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Renin, related	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Babesia bovis	eukaryotic aspartyl protease family protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	aspartic protease BmAsp-2	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl protease ASP1	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	memapsin-2 (A01 family)	Get druggable targets OG5_135830	All targets in OG5_135830
Plasmodium berghei	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	pepsinogen, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	aspartyl protease, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	Cathepsin D precursor, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	aspartyl proteinase, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin X	cathepsin D	412 aa	339 aa	28.9 %
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
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.008	0.0831	0.5
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Onchocerca volvulus		0.012	0.1567	0.1567
Schistosoma mansoni	notch	0.012	0.1567	0.1567
Plasmodium falciparum	plasmepsin IV	0.008	0.0831	1
Loa Loa (eye worm)	animal heme peroxidase	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Brugia malayi	Blistered cuticle protein 3	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Brugia malayi	EGF-like domain containing protein	0.012	0.1567	0.1567
Onchocerca volvulus		0.0577	1	1
Echinococcus multilocularis	peroxidasin	0.0577	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0577	1	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.008	0.0831	0.0831
Brugia malayi	EGF-like domain containing protein	0.012	0.1567	0.1567
Schistosoma mansoni	notch	0.012	0.1567	0.1567
Schistosoma mansoni	hypothetical protein	0.012	0.1567	0.1567
Echinococcus multilocularis	neurogenic locus notch protein	0.012	0.1567	0.1409
Loa Loa (eye worm)	hypothetical protein	0.008	0.0831	0.0831
Echinococcus granulosus	neurogenic locus protein delta	0.012	0.1567	0.1409
Echinococcus granulosus	delta-like protein 1	0.012	0.1567	0.1409
Brugia malayi	Animal haem peroxidase family protein	0.0577	1	1
Onchocerca volvulus	Neurogenic locus notch homolog	0.012	0.1567	0.1567
Echinococcus multilocularis	protein jagged 1	0.012	0.1567	0.1409
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	notch protein	0.012	0.1567	0.1567
Giardia lamblia	High cysteine protein	0.012	0.1567	0.5
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Brugia malayi	Calcium binding EGF domain containing protein	0.012	0.1567	0.1567
Onchocerca volvulus	Peroxidase homolog	0.0577	1	1
Loa Loa (eye worm)	animal heme peroxidase	0.0577	1	1
Echinococcus granulosus	protein jagged 2	0.012	0.1567	0.1409
Schistosoma mansoni	cathepsin D (A01 family)	0.0195	0.2951	0.2951
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Onchocerca volvulus	Peroxidasin homolog	0.0577	1	1
Schistosoma mansoni	peroxidasin	0.0577	1	1
Schistosoma mansoni	hypothetical protein	0.012	0.1567	0.1567
Echinococcus multilocularis	neurogenic locus notch protein	0.012	0.1567	0.1409
Echinococcus multilocularis	fat cadherin tumor suppressor	0.012	0.1567	0.1409
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0184	0.0184
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Brugia malayi	Calcium binding EGF domain containing protein	0.012	0.1567	0.1567
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0195	0.2951	0.2951
Brugia malayi	Animal haem peroxidase family protein	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Brugia malayi	Animal haem peroxidase family protein	0.0577	1	1
Brugia malayi	Delta serrate ligand family protein	0.012	0.1567	0.1567
Brugia malayi	Calcium binding EGF domain containing protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.012	0.1567	0.1567
Echinococcus multilocularis	neurogenic locus protein delta	0.012	0.1567	0.1409
Schistosoma mansoni	hypothetical protein	0.012	0.1567	0.1567
Schistosoma mansoni	notch	0.012	0.1567	0.1567
Schistosoma mansoni	hypothetical protein	0.012	0.1567	0.1567
Plasmodium vivax	plasmepsin IV, putative	0.008	0.0831	1
Echinococcus granulosus	slit 2 protein	0.012	0.1567	0.1409
Brugia malayi	EGF-like domain containing protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Onchocerca volvulus	Chorion peroxidase homolog	0.0577	1	1
Schistosoma mansoni	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0184	0.0184
Onchocerca volvulus		0.0577	1	1
Brugia malayi	EGF-like domain containing protein	0.012	0.1567	0.1567
Echinococcus granulosus	notch	0.012	0.1567	0.1409
Brugia malayi	Peroxidasin	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.012	0.1567	0.1409
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Echinococcus granulosus	protein jagged 1	0.012	0.1567	0.1409
Brugia malayi	Cadherin domain containing protein	0.012	0.1567	0.1567
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.008	0.0831	0.0659
Schistosoma mansoni	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	Notch2	0.012	0.1567	0.1567
Brugia malayi	Cadherin domain containing protein	0.012	0.1567	0.1567
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.008	0.0831	0.0659
Onchocerca volvulus		0.012	0.1567	0.1567
Toxoplasma gondii	EGF family domain-containing protein	0.012	0.1567	1
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Echinococcus granulosus	peroxidasin	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Schistosoma mansoni	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Echinococcus granulosus	protein jagged 2	0.012	0.1567	0.1409
Brugia malayi	EGF-like domain containing protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	animal heme peroxidase	0.0577	1	1
Plasmodium falciparum	plasmepsin II	0.008	0.0831	1
Echinococcus multilocularis	protein jagged 1	0.012	0.1567	0.1409
Plasmodium vivax	aspartyl proteinase, putative	0.008	0.0831	1
Onchocerca volvulus		0.012	0.1567	0.1567
Echinococcus granulosus	neurogenic locus notch protein	0.012	0.1567	0.1409
Onchocerca volvulus		0.012	0.1567	0.1567
Onchocerca volvulus	Slit protein homolog	0.012	0.1567	0.1567
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0184	0.0184
Onchocerca volvulus		0.0577	1	1
Onchocerca volvulus	Peroxidase homolog	0.0577	1	1
Loa Loa (eye worm)	blistered cuticle protein 3	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Echinococcus multilocularis	neurogenic locus protein delta	0.012	0.1567	0.1409
Echinococcus multilocularis	slit 2 protein	0.012	0.1567	0.1409
Onchocerca volvulus	Dual oxidase homolog	0.0577	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0184	0.0184
Schistosoma mansoni	slit	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Brugia malayi	notch-like transmembrane receptor	0.012	0.1567	0.1567
Echinococcus granulosus	neurogenic locus notch protein	0.012	0.1567	0.1409
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	animal heme peroxidase	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.0577	1	1
Echinococcus multilocularis	notch	0.012	0.1567	0.1409
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Schistosoma mansoni	notch	0.012	0.1567	0.1567
Echinococcus multilocularis	fibropellin Ia	0.012	0.1567	0.1409
Onchocerca volvulus		0.012	0.1567	0.1567
Echinococcus multilocularis	neural cadherin	0.012	0.1567	0.1409
Onchocerca volvulus	Putative cubilin	0.012	0.1567	0.1567
Schistosoma mansoni	cell polarity protein	0.012	0.1567	0.1567
Plasmodium falciparum	plasmepsin I	0.008	0.0831	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Brugia malayi	Animal haem peroxidase family protein	0.0577	1	1
Echinococcus granulosus	fibropellin Ia	0.012	0.1567	0.1409
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.008	0.0831	0.5303
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0184	0.0184
Schistosoma mansoni	peroxidasin	0.0577	1	1
Schistosoma mansoni	septate junction protein	0.012	0.1567	0.1567
Brugia malayi	EGF-like domain containing protein	0.012	0.1567	0.1567
Echinococcus multilocularis	protein jagged 2	0.012	0.1567	0.1409
Schistosoma mansoni	laminin gamma-3 chain	0.012	0.1567	0.1567
Brugia malayi	Muscle positioning protein 4	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Schistosoma mansoni	notch	0.012	0.1567	0.1567
Toxoplasma gondii	aspartyl protease ASP1	0.008	0.0831	0.5303
Brugia malayi	GCC2 and GCC3 family protein	0.012	0.1567	0.1567
Echinococcus granulosus	protein jagged 1	0.012	0.1567	0.1409
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Echinococcus multilocularis	neurogenic locus notch protein 4	0.012	0.1567	0.1409
Brugia malayi	EGF-like domain containing protein	0.012	0.1567	0.1567
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.008	0.0831	0.0831
Brugia malayi	Animal haem peroxidase family protein	0.0577	1	1
Schistosoma mansoni	notch	0.012	0.1567	0.1567
Loa Loa (eye worm)	hypothetical protein	0.012	0.1567	0.1567
Schistosoma mansoni	memapsin-2 (A01 family)	0.0535	0.9224	0.9224
Plasmodium falciparum	plasmepsin VI	0.008	0.0831	1
Echinococcus granulosus	neural cadherin	0.012	0.1567	0.1409

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 32 %	Antialzheimer activity in APP51/16 transgenic male mouse assessed as reduction of amyloid beta 40 level in brain at 180 umol/kg, po after 4 hrs	ChEMBL.	23981898
IC50 (binding)	= 0.002 uM	Inhibition of human BACE1	ChEMBL.	23981898
IC50 (binding)	= 0.014 uM	Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP	ChEMBL.	23981898
IC50 (binding)	= 0.87 uM	Inhibition of human cathepsin-D	ChEMBL.	23981898
Ratio IC50 (binding)	= 7	Ratio of IC50 for BACE1 (unknown origin) expressed in CHO cells co-expressing wild type APP to IC50 for human BACE1	ChEMBL.	23981898

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: CHEMBL2425608

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 1785508