TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 605.616 | Formula: C29H40N3O9P
H donors: 4 H acceptors: 6 LogP: 3.41 Rotable bonds: 20
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)[C@H](O[P@](=O)([C@H](NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)CC(C)C)O)Cc1ccccc1
InChi: 1S/C29H40N3O9P/c1-19(2)16-25(42(37,38)41-24(28(35)39-5)17-22-12-8-6-9-13-22)32-27(34)20(3)30-26(33)21(4)31-29(36)40-18-23-14-10-7-11-15-23/h6-15,19-21,24-25H,16-18H2,1-5H3,(H,30,33)(H,31,36)(H,32,34)(H,37,38)/t20?,21?,24-,25+/m0/s1
InChiKey: VWCUANLUSQBJLX-JNNLDFGZSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Brugia malayi	Pepsin A precursor	0.0021	0.0035	0.0035
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0018	0.0018
Schistosoma mansoni	serine/threonine protein kinase	0.0383	0.2352	0.2352
Plasmodium falciparum	plasmepsin X	0.0021	0.0035	0.247
Schistosoma mansoni	hypothetical protein	0.0018	0.0018	0.0018
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0271	0.0271
Schistosoma mansoni	hypothetical protein	0.0056	0.0259	0.0259
Echinococcus granulosus	microtubule associated protein 2	0.0799	0.5018	0.5018
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0021	0.0035	0.0035
Echinococcus granulosus	heat shock protein 90	0.0038	0.0142	0.0142
Schistosoma mansoni	survival motor neuron protein	0.0056	0.0259	0.0259
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Schistosoma mansoni	memapsin-2 (A01 family)	0.0021	0.0035	0.0035
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0344	0.2106	0.2106
Echinococcus granulosus	heat shock protein	0.0038	0.0142	0.0142
Trichomonas vaginalis	heat shock protein, putative	0.003	0.0093	0.0442
Echinococcus granulosus	heat shock protein 90	0.003	0.0093	0.0093
Trichomonas vaginalis	heat shock protein, putative	0.0038	0.0142	0.0675
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.0035	0.247
Loa Loa (eye worm)	heat shock protein 90	0.0038	0.0142	0.0142
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Brugia malayi	Endoplasmin precursor	0.0038	0.0142	0.0142
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0344	0.2106	0.8953
Trypanosoma brucei	heat shock protein, putative	0.0038	0.0142	1
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0344	0.2106	1
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0383	0.2352	0.2352
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0344	0.2106	0.8953
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0351	0.0351
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Loa Loa (eye worm)	endoplasmin	0.0038	0.0142	0.0142
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0383	0.2351	0.2351
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Toxoplasma gondii	aspartyl protease	0.0021	0.0035	0.0167
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0344	0.2106	1
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.2106	1
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.1578	1	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0035	0.0035
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.0344	0.2106	0.2106
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0018	0.0018
Toxoplasma gondii	aspartyl protease ASP1	0.0021	0.0035	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0274	0.1655	0.1655
Toxoplasma gondii	aldehyde dehydrogenase	0.007	0.0351	0.1669
Echinococcus multilocularis	heat shock protein	0.0038	0.0142	0.0142
Trichomonas vaginalis	heat shock protein, putative	0.003	0.0093	0.0442
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0035	0.247
Trypanosoma cruzi	Heat shock protein 83, putative	0.0038	0.0142	0.0675
Plasmodium falciparum	plasmepsin II	0.0021	0.0035	0.247
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0383	0.2352	0.2352
Plasmodium vivax	plasmepsin V, putative	0.0021	0.0035	0.247
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0021	0.0035	0.0167
Trypanosoma brucei	heat shock protein, putative	0.0038	0.0142	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0271	0.0271
Trichomonas vaginalis	heat shock protein, putative	0.0023	0.0049	0.0233
Plasmodium falciparum	plasmepsin VIII, putative	0.0021	0.0035	0.247
Echinococcus multilocularis	survival motor neuron protein 1	0.0274	0.1655	0.1655
Echinococcus multilocularis	heat shock protein 90	0.003	0.0093	0.0093
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.003	0.0093	0.0093
Trichomonas vaginalis	conserved hypothetical protein	0.0344	0.2106	1
Giardia lamblia	Serine peptidase, putative	0.0344	0.2106	1
Loa Loa (eye worm)	aspartyl protease 6	0.0021	0.0035	0.0035
Echinococcus granulosus	survival motor neuron protein 1	0.0274	0.1655	0.1655
Loa Loa (eye worm)	hypothetical protein	0.1578	1	1
Brugia malayi	heat shock protein 90	0.0038	0.0142	0.0142
Plasmodium falciparum	plasmepsin IX	0.0021	0.0035	0.247
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.1578	1	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.003	0.0093	0.5
Trypanosoma brucei	heat shock protein 90, putative	0.0038	0.0142	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0035	0.0035
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Loa Loa (eye worm)	hypothetical protein	0.1578	1	1
Plasmodium falciparum	plasmepsin I	0.0021	0.0035	0.247
Loa Loa (eye worm)	hypothetical protein	0.0344	0.2106	0.2106
Brugia malayi	Cytochrome P450 family protein	0.0057	0.0263	0.0263
Plasmodium vivax	aspartyl proteinase, putative	0.0021	0.0035	0.247
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Brugia malayi	aspartic protease BmAsp-1, identical	0.0021	0.0035	0.0035
Brugia malayi	hypothetical protein	0.0274	0.1655	0.1655
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Entamoeba histolytica	protein kinase, putative	0.0383	0.2352	1
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Schistosoma mansoni	hypothetical protein	0.0018	0.0018	0.0018
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0021	0.0035	0.0035
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Trypanosoma brucei	heat shock protein, putative	0.0038	0.0142	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0035	0.0035
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0351	1
Loa Loa (eye worm)	hypothetical protein	0.1578	1	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0018	0.0018
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0035	0.0035
Trichomonas vaginalis	endoplasmin, putative	0.0023	0.0049	0.0233
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0035	0.0035
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0271	0.0271
Echinococcus granulosus	GPCR family 2	0.0018	0.0018	0.0018
Schistosoma mansoni	heat shock protein	0.0038	0.0142	0.0142
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0271	0.0271
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0018	0.0018
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0018	0.0018
Echinococcus multilocularis	endoplasmin	0.003	0.0093	0.0093
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0021	0.0035	0.0035
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0035	0.0035
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.0351	0.0351
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0344	0.2106	0.8953
Schistosoma mansoni	microtubule-associated protein tau	0.0799	0.5018	0.5018
Toxoplasma gondii	aspartyl protease ASP3	0.0021	0.0035	0.0167
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.0351	0.0351
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Plasmodium falciparum	plasmepsin III	0.0021	0.0035	0.247
Trypanosoma cruzi	putative prolyl carboxypeptidase, putative	0.0344	0.2106	1
Plasmodium falciparum	plasmepsin VI	0.0021	0.0035	0.247
Brugia malayi	hypothetical protein	0.0021	0.0035	0.0035
Plasmodium falciparum	plasmepsin V	0.0021	0.0035	0.247
Plasmodium vivax	endoplasmin, putative	0.0038	0.0142	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0021	0.0035	0.0035
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0018	0.0018
Trypanosoma cruzi	heat shock protein 85, putative	0.0038	0.0142	0.0675
Trypanosoma brucei	heat shock protein, putative	0.0038	0.0142	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.0351	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0038	0.0142	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0038	0.0142	0.0244
Trypanosoma brucei	heat shock protein 90, putative	0.0038	0.0142	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0018	0.0018
Giardia lamblia	Thymus-specific serine protease precursor	0.0344	0.2106	1
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Echinococcus granulosus	endoplasmin	0.003	0.0093	0.0093
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0344	0.2106	1
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Trichomonas vaginalis	heat shock protein, putative	0.003	0.0093	0.0442
Plasmodium falciparum	plasmepsin VII	0.0021	0.0035	0.247
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0018	0.0018
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.007	0.0351	1
Trypanosoma cruzi	heat shock protein 85, putative	0.003	0.0093	0.0442
Toxoplasma gondii	heat shock protein HSP90	0.0038	0.0142	0.0675
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0035	0.0035
Plasmodium falciparum	endoplasmin, putative	0.0023	0.0049	0.345
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.0035	0.0035
Onchocerca volvulus		0.0056	0.0259	0.1229
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0022	0.0044	0.0207
Echinococcus multilocularis	microtubule associated protein 2	0.0799	0.5018	0.5018
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0021	0.0035	0.0167
Onchocerca volvulus		0.0344	0.2106	1
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0035	0.247
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Onchocerca volvulus		0.0021	0.0035	0.0167
Treponema pallidum	heat shock protein 90	0.003	0.0093	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0021	0.0035	0.0167
Schistosoma mansoni	hypothetical protein	0.0018	0.0018	0.0018
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0056	0.0259	0.0259
Brugia malayi	hypothetical protein	0.0021	0.0035	0.0035
Brugia malayi	Serine protease Z688.6 precursor	0.0344	0.2106	0.2106
Trypanosoma cruzi	heat shock protein 90, putative	0.0038	0.0142	0.0675
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0351	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0038	0.0142	0.0675
Trypanosoma brucei	heat shock protein, putative	0.0038	0.0142	1
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0383	0.2351	0.2351
Loa Loa (eye worm)	cytochrome P450 family protein	0.0057	0.0263	0.0263
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0018	0.0018
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0035	0.0035
Schistosoma mansoni	heat shock protein	0.0038	0.0142	0.0142
Entamoeba histolytica	heat shock protein 90, putative	0.0038	0.0142	0.0605
Toxoplasma gondii	heat shock protein 90, putative	0.0038	0.0142	0.0675
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0154	0.0154
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.0351	1
Plasmodium vivax	heat shock protein 86, putative	0.0038	0.0142	1
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.0351	0.0351
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0035	0.0035
Plasmodium vivax	plasmepsin IV, putative	0.0021	0.0035	0.247
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0035	0.0035
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0344	0.2106	1
Echinococcus multilocularis	heat shock protein 90	0.0038	0.0142	0.0142
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0344	0.2106	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.003	0.0093	0.2651
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0035	0.0035
Schistosoma mansoni	endoplasmin	0.0038	0.0142	0.0142
Plasmodium falciparum	heat shock protein 90	0.0038	0.0142	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0038	0.0142	0.0675
Schistosoma mansoni	endoplasmin	0.0038	0.0142	0.0142
Trypanosoma brucei	heat shock protein, putative	0.0038	0.0142	1
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0344	0.2106	0.2106
Entamoeba histolytica	protein kinase, putative	0.0383	0.2352	1
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.1578	1	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0344	0.2106	1
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0154	0.0154
Plasmodium vivax	aspartyl protease, putative	0.0021	0.0035	0.247
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0018	0.0018
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.0344	0.2106	1
Trypanosoma brucei	heat shock protein, putative	0.0038	0.0142	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0939	0.5914	0.5914
Schistosoma mansoni	cathepsin D (A01 family)	0.0021	0.0035	0.0035
Schistosoma mansoni	hypothetical protein	0.0039	0.0154	0.0154
Leishmania major	heat shock protein 83-1	0.0038	0.0142	0.4047
Trypanosoma cruzi	heat shock protein 90, putative	0.003	0.0093	0.0442
Brugia malayi	Serine protease Z688.6 precursor	0.0344	0.2106	0.2106
Entamoeba histolytica	heat shock protein 90, putative	0.0038	0.0142	0.0605
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.003	0.0093	0.5
Trypanosoma brucei	heat shock protein, putative	0.0038	0.0142	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0021	0.0035	0.0035
Onchocerca volvulus		0.0021	0.0035	0.0167
Plasmodium falciparum	plasmepsin IV	0.0021	0.0035	0.247
Brugia malayi	aspartic protease BmAsp-2, identical	0.0021	0.0035	0.0035
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0021	0.0035	0.0035

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.19 uM	Binding affinity against penicillopepsin at pH 3.5	ChEMBL.	12036355
Ki (binding)	= 2.7 uM	Binding affinity against penicillopepsin at pH 4.5	ChEMBL.	12036355
Ki (binding)	= 107 uM	Binding affinity against penicillopepsin at pH 5.5	ChEMBL.	12036355

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: 231544

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 132213