TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 719.913 | Formula: C37H45N5O6S2
H donors: 6 H acceptors: 6 LogP: 2.85 Rotable bonds: 17
Rule of 5 violations (Lipinski): 3
SMILES: CSC[C@@H](C(=O)N[C@H]([C@@H](C(=O)N1CSC([C@H]1C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(C)C)O)Cc1ccccc1)NC(=O)Cc1ccccc1N
InChi: 1S/C37H45N5O6S2/c1-37(2)33(35(47)41-31-25-15-9-7-13-23(25)18-29(31)43)42(21-50-37)36(48)32(45)27(17-22-11-5-4-6-12-22)40-34(46)28(20-49-3)39-30(44)19-24-14-8-10-16-26(24)38/h4-16,27-29,31-33,43,45H,17-21,38H2,1-3H3,(H,39,44)(H,40,46)(H,41,47)/t27-,28-,29+,31-,32-,33+/m0/s1
InChiKey: JXPOIFQLOPSPRM-ACUZRORGSA-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
Plasmodium falciparum	plasmepsin II	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium yoelii	plasmepsin	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
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	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
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	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
Neospora caninum	Pepsinogen A1, related	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 vivax	aspartyl proteinase, 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
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	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
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	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
Theileria parva	cathepsin E, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Renin, related	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 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
Plasmodium vivax	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin VI	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
Schistosoma mansoni	cathepsin D (A01 family)	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
Plasmodium falciparum	plasmepsin I	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
Schistosoma japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin II	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
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	plasmepsin I	0.0088	0.2807	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0766	0.0766
Trypanosoma brucei	protein kinase, putative	0.0054	0.1472	0.6365
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1254	0.2179
Entamoeba histolytica	hypothetical protein	0.0038	0.0845	0.0157
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.1839	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0845	0.0157
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.042	0.0981
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1254	0.1254
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.0829	0.1441
Plasmodium falciparum	plasmepsin IV	0.0088	0.2807	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.1472	0.6365
Echinococcus granulosus	mitogen activated protein kinase 3	0.0054	0.1472	0.2558
Echinococcus multilocularis	musashi	0.0026	0.0361	0.0627
Plasmodium vivax	plasmepsin IV, putative	0.0088	0.2807	1
Schistosoma mansoni	lamin	0.0026	0.0361	0.0627
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.016	0.0278
Onchocerca volvulus		0.0026	0.0361	1
Echinococcus granulosus	geminin	0.0164	0.5754	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0054	0.1472	0.6365
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0054	0.1472	0.6365
Echinococcus granulosus	transcription factor Dp 1	0.0037	0.0786	0.1367
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0342	0.0342
Echinococcus granulosus	lamin	0.0026	0.0361	0.0627
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0064	0.1839	1
Giardia lamblia	Kinase, CMGC MAPK	0.0054	0.1472	1
Brugia malayi	hypothetical protein	0.0021	0.016	0.0869
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.1472	0.3248
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0064	0.1839	0.3196
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0829	0.2529
Schistosoma mansoni	ap endonuclease	0.0038	0.0829	0.1441
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1254	0.2179
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0038	0.0829	0.5
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0038	0.0829	0.2529
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.016	0.0278
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.1472	0.3248
Entamoeba histolytica	hypothetical protein	0.0038	0.0845	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1426	0.1426
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.1839	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.0829	0.0829
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.016	0.0278
Entamoeba histolytica	hypothetical protein	0.0038	0.0845	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0021	0.016	0.016
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0054	0.1472	0.4956
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.016	0.0278
Loa Loa (eye worm)	hypothetical protein	0.009	0.2873	0.2873
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0088	0.2807	0.4879
Echinococcus multilocularis	lamin	0.0026	0.0361	0.0627
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1254	0.2179
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0064	0.1839	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0021	0.016	0.0869
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.1472	0.2558
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0361	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0088	0.2807	0.2807
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0064	0.1839	0.1839
Schistosoma mansoni	hypothetical protein	0.0164	0.5754	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0361	0.0361
Brugia malayi	Pepsin A precursor	0.0021	0.016	0.0869
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.016	0.0278
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.016	0.0278
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1254	0.2179
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.1472	0.3248
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0064	0.1839	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0829	0.4511
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.1472	0.6365
Schistosoma mansoni	memapsin-2 (A01 family)	0.0021	0.016	0.0278
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0054	0.1472	0.1472
Loa Loa (eye worm)	hypothetical protein	0.0021	0.016	0.016
Echinococcus granulosus	intermediate filament protein	0.0026	0.0361	0.0627
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0054	0.1472	0.2558
Echinococcus granulosus	beta galactosidase	0.009	0.2873	0.4993
Plasmodium falciparum	plasmepsin II	0.0088	0.2807	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.1472	0.3248
Brugia malayi	aspartic protease BmAsp-2, identical	0.0021	0.016	0.0869
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0064	0.1839	0.3196
Onchocerca volvulus		0.0026	0.0361	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.016	0.0278
Echinococcus granulosus	lamin dm0	0.0026	0.0361	0.0627
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.1426	0.7753
Toxoplasma gondii	aspartyl protease ASP1	0.0088	0.2807	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0088	0.2807	0.4879
Brugia malayi	hypothetical protein	0.0038	0.0845	0.4597
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.1426	0.1426
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0038	0.0829	0.5
Schistosoma mansoni	beta-galactosidase	0.009	0.2873	0.4993
Echinococcus multilocularis	geminin	0.0164	0.5754	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.0845	0.1469
Schistosoma mansoni	hypothetical protein	0.0038	0.0845	0.1469
Echinococcus multilocularis	beta galactosidase	0.009	0.2873	0.4993
Schistosoma mansoni	cathepsin D (A01 family)	0.0088	0.2807	0.4879
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0088	0.2807	0.2807
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1254	0.2179
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0054	0.1472	0.6365
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.0845	0.1469
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.1426	0.7753
Echinococcus multilocularis	mitogen activated protein kinase	0.0054	0.1472	0.2558
Schistosoma mansoni	hypothetical protein	0.0036	0.0766	0.1331
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0845	0.1469
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0038	0.0829	0.5
Schistosoma mansoni	lamin	0.0026	0.0361	0.0627
Schistosoma mansoni	cathepsin D (A01 family)	0.0088	0.2807	0.4879
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0361	0.0627
Toxoplasma gondii	exonuclease III APE	0.0038	0.0829	0.2529
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0064	0.1839	0.3196
Schistosoma mansoni	ap endonuclease	0.0038	0.0829	0.1441
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0038	0.0829	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0054	0.1472	0.6365
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.0829	0.1441
Echinococcus multilocularis	transcription factor Dp 1	0.0037	0.0786	0.1367
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1254	0.6818
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0361	0.1963
Plasmodium falciparum	plasmepsin VI	0.0088	0.2807	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0054	0.1472	0.6365
Brugia malayi	aspartic protease BmAsp-1, identical	0.0021	0.016	0.0869
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0064	0.1839	1
Schistosoma mansoni	hypothetical protein	0.0164	0.5754	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0088	0.2807	1
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0021	0.016	0.016
Echinococcus multilocularis	lamin dm0	0.0026	0.0361	0.0627
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.016	0.0278
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0361	0.0361
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0766	0.4165
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0088	0.2807	0.4879
Echinococcus granulosus	mitogen activated protein kinase	0.0054	0.1472	0.2558
Brugia malayi	intermediate filament protein	0.0026	0.0361	0.1963
Loa Loa (eye worm)	aspartyl protease 6	0.0021	0.016	0.016
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0088	0.2807	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0028	0.042	0.0981
Brugia malayi	MAP kinase sur-1	0.0054	0.1472	0.8005
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1254	0.2179
Plasmodium vivax	aspartyl proteinase, putative	0.0088	0.2807	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1254	0.2179
Brugia malayi	hypothetical protein	0.0021	0.016	0.0869

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 86 %	Inhibition of HIV1 protease at 50 nM	ChEMBL.	17400453
Ki (binding)	= 4 nM	Inhibition of Plasmodium falciparum plasmepsin 2	ChEMBL.	17400453
Ki (binding)	= 4 nM	Inhibition of Plasmodium falciparum plasmepsin 2	ChEMBL.	17400453

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: CHEMBL266256

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 429026