TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 562.741 | Formula: C30H50N4O6
H donors: 6 H acceptors: 6 LogP: 3.61 Rotable bonds: 21
Rule of 5 violations (Lipinski): 3
SMILES: CC(CC(C(CC(=O)NC(C(=O)NCCC(C)C)C)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)CC(C)C)C
InChi: 1S/C30H50N4O6/c1-18(2)12-13-31-29(39)21(7)32-28(38)17-26(36)24(14-19(3)4)34-30(40)25(33-27(37)15-20(5)6)16-22-8-10-23(35)11-9-22/h8-11,18-21,24-26,35-36H,12-17H2,1-7H3,(H,31,39)(H,32,38)(H,33,37)(H,34,40)
InChiKey: KOKFWSOFMXAMRL-UHFFFAOYSA-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
Sus scrofa	Pepsin A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium vivax	aspartyl protease, putative	Get druggable targets OG5_133546	All targets in OG5_133546
Plasmodium yoelii	pepsinogen A-related	Get druggable targets OG5_133546	All targets in OG5_133546
Plasmodium yoelii	Eukaryotic aspartyl protease, putative	Get druggable targets OG5_133546	All targets in OG5_133546
Toxoplasma gondii	aspartyl protease ASP3	Get druggable targets OG5_133546	All targets in OG5_133546
Plasmodium knowlesi	aspartyl protease, putative	Get druggable targets OG5_133546	All targets in OG5_133546
Babesia bovis	aspartyl protease, putative	Get druggable targets OG5_133546	All targets in OG5_133546
Neospora caninum	hypothetical protein	Get druggable targets OG5_133546	All targets in OG5_133546
Plasmodium knowlesi	eukaryotic aspartyl protease, putative	Get druggable targets OG5_133546	All targets in OG5_133546
Plasmodium berghei	plasmepsin IX, putative	Get druggable targets OG5_133546	All targets in OG5_133546
Cryptosporidium parvum	secreted pepsinogen like aspartyl protease having a signal peptide	Get druggable targets OG5_133546	All targets in OG5_133546
Plasmodium berghei	plasmepsin X	Get druggable targets OG5_133546	All targets in OG5_133546
Plasmodium falciparum	plasmepsin IX	Get druggable targets OG5_133546	All targets in OG5_133546
Plasmodium falciparum	plasmepsin X	Get druggable targets OG5_133546	All targets in OG5_133546
Theileria parva	hypothetical protein	Get druggable targets OG5_133546	All targets in OG5_133546
Plasmodium vivax	aspartyl protease, putative	Get druggable targets OG5_133546	All targets in OG5_133546

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium vivax	aspartyl proteinase, putative	Pepsin A	385 aa	380 aa	32.1 %
Plasmodium berghei	plasmepsin IV	Pepsin A	385 aa	369 aa	31.7 %
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	Pepsin A	385 aa	332 aa	42.5 %
Plasmodium falciparum	plasmepsin VII	Pepsin A	385 aa	423 aa	27.7 %
Plasmodium falciparum	plasmepsin VI	Pepsin A	385 aa	397 aa	31.5 %
Candida albicans	potential aspartic protease, weakly similar to C terminus of S. cerevisiae YPS1 (YLR120C), GPI-anchored protease	Pepsin A	385 aa	336 aa	22.6 %
Babesia bovis	aspartyl protease, putative	Pepsin A	385 aa	327 aa	28.7 %
Plasmodium knowlesi	aspartyl protease, putative	Pepsin A	385 aa	366 aa	27.9 %
Onchocerca volvulus		Pepsin A	385 aa	370 aa	21.4 %
Candida albicans	secretory aspartyl proteinase SAP2p	Pepsin A	385 aa	346 aa	30.9 %
Plasmodium falciparum	plasmepsin II	Pepsin A	385 aa	323 aa	31.6 %
Candida albicans	secretory aspartyl proteinase SAP1p	Pepsin A	385 aa	331 aa	31.1 %
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	Pepsin A	385 aa	346 aa	31.8 %
Candida albicans	secretory aspartyl proteinase SAP5p	Pepsin A	385 aa	332 aa	28.9 %
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	Pepsin A	385 aa	330 aa	43.9 %
Onchocerca volvulus		Pepsin A	385 aa	382 aa	33.0 %
Babesia bovis	eukaryotic aspartyl protease family protein	Pepsin A	385 aa	365 aa	32.3 %
Toxoplasma gondii	aspartyl protease ASP1	Pepsin A	385 aa	410 aa	29.5 %
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Pepsin A	385 aa	325 aa	42.8 %
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	Pepsin A	385 aa	382 aa	33.5 %
Candida albicans	secretory aspartyl proteinase SAP5p	Pepsin A	385 aa	332 aa	28.9 %
Candida albicans	potential aspartic protease, weakly similar to C terminus of S. cerevisiae YPS1 (YLR120C), GPI-anchored protease	Pepsin A	385 aa	336 aa	22.6 %
Onchocerca volvulus	Sphingomyelin phosphodiesterase 1 homolog	Pepsin A	385 aa	386 aa	42.0 %
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Pepsin A	385 aa	325 aa	42.8 %
Candida albicans	secretory aspartyl proteinase SAP2p	Pepsin A	385 aa	346 aa	30.9 %
Candida albicans	secretory aspartyl proteinase SAP10p, related to SAP9p	Pepsin A	385 aa	378 aa	27.2 %
Schistosoma japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	Pepsin A	385 aa	376 aa	43.1 %
Brugia malayi	aspartic protease BmAsp-1, identical	Pepsin A	385 aa	385 aa	33.0 %
Plasmodium falciparum	plasmepsin IV	Pepsin A	385 aa	323 aa	32.2 %
Schistosoma mansoni	cathepsin D (A01 family)	Pepsin A	385 aa	375 aa	43.7 %
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	Pepsin A	385 aa	363 aa	25.3 %
Candida albicans	secretory aspartyl proteinase SAP4p	Pepsin A	385 aa	341 aa	27.9 %
Plasmodium yoelii	aspartyl protease-like	Pepsin A	385 aa	419 aa	21.0 %
Neospora caninum	Cathepsin D enzyme (EC 3.4.23.5), related	Pepsin A	385 aa	353 aa	28.3 %
Candida albicans	secretory aspartyl proteinase SAP10p, related to SAP9p	Pepsin A	385 aa	378 aa	27.2 %
Plasmodium falciparum	plasmepsin I	Pepsin A	385 aa	366 aa	30.3 %
Candida albicans	secretory aspartyl proteinase SAP8p	Pepsin A	385 aa	358 aa	30.7 %
Schistosoma mansoni	cathepsin D (A01 family)	Pepsin A	385 aa	373 aa	43.7 %
Plasmodium knowlesi	plasmepsin IV, putative	Pepsin A	385 aa	323 aa	31.0 %
Candida albicans	secretory aspartyl proteinase SAP3p	Pepsin A	385 aa	368 aa	27.4 %
Plasmodium berghei	plasmepsin VII	Pepsin A	385 aa	410 aa	28.5 %
Schistosoma mansoni	memapsin-2 (A01 family)	Pepsin A	385 aa	434 aa	21.4 %
Plasmodium yoelii	plasmepsin	Pepsin A	385 aa	326 aa	32.8 %
Neospora caninum	Renin, related	Pepsin A	385 aa	355 aa	29.3 %
Candida albicans	secretory aspartyl proteinase SAP6p	Pepsin A	385 aa	342 aa	27.5 %
Drosophila melanogaster	CG31926 gene product from transcript CG31926-RB	Pepsin A	385 aa	332 aa	40.4 %
Onchocerca volvulus	Putative 6-pyruvoyl tetrahydrobiopterin synthase	Pepsin A	385 aa	386 aa	31.9 %
Neospora caninum	Pepsinogen A1, related	Pepsin A	385 aa	380 aa	33.9 %
Plasmodium berghei	plasmepsin V, putative	Pepsin A	385 aa	412 aa	22.1 %
Schistosoma japonicum	Lysosomal aspartic protease precursor, putative	Pepsin A	385 aa	324 aa	31.2 %
Candida albicans	secretory aspartyl proteinase SAP6p	Pepsin A	385 aa	342 aa	27.5 %
Dictyostelium discoideum	hypothetical protein	Pepsin A	385 aa	377 aa	29.2 %
Toxoplasma gondii	aspartyl protease	Pepsin A	385 aa	409 aa	31.5 %
Candida albicans	secretory aspartyl proteinase SAP3p	Pepsin A	385 aa	368 aa	27.4 %
Schistosoma japonicum	Cathepsin D precursor, putative	Pepsin A	385 aa	328 aa	37.8 %
Candida albicans	secretory aspartyl proteinase SAP7p	Pepsin A	385 aa	361 aa	26.9 %
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	Pepsin A	385 aa	330 aa	44.5 %
Candida albicans	secretory aspartyl proteinase SAP1p	Pepsin A	385 aa	331 aa	31.1 %
Plasmodium knowlesi	plasmepsin V, putative	Pepsin A	385 aa	418 aa	21.5 %
Loa Loa (eye worm)	aspartic protease BmAsp-1	Pepsin A	385 aa	406 aa	29.3 %
Theileria parva	cathepsin E, putative	Pepsin A	385 aa	390 aa	33.3 %
Plasmodium falciparum	plasmepsin III	Pepsin A	385 aa	363 aa	26.2 %
Plasmodium knowlesi	aspartyl protease, putative	Pepsin A	385 aa	391 aa	31.5 %
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	Pepsin A	385 aa	377 aa	30.0 %
Candida albicans	secretory aspartyl proteinase SAP4p	Pepsin A	385 aa	341 aa	27.9 %
Loa Loa (eye worm)	aspartic protease BmAsp-2	Pepsin A	385 aa	385 aa	44.2 %
Plasmodium vivax	plasmepsin IV, putative	Pepsin A	385 aa	323 aa	30.0 %
Plasmodium berghei	plasmepsin VI	Pepsin A	385 aa	351 aa	31.9 %
Drosophila melanogaster	CG6508 gene product from transcript CG6508-RA	Pepsin A	385 aa	379 aa	41.4 %
Plasmodium vivax	plasmepsin V, putative	Pepsin A	385 aa	410 aa	22.9 %
Plasmodium vivax	aspartyl protease, putative	Pepsin A	385 aa	365 aa	27.7 %
Cryptosporidium hominis	aspartyl protease precursor	Pepsin A	385 aa	345 aa	31.9 %
Candida albicans	secretory aspartyl proteinase SAP8p	Pepsin A	385 aa	358 aa	30.7 %
Candida albicans	secretory aspartyl proteinase SAP7p	Pepsin A	385 aa	361 aa	26.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0506	0.3182
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.159	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0036	0.159	1
Onchocerca volvulus		0.0036	0.159	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0036	0.159	0.159
Trypanosoma cruzi	cysteine peptidase, putative	0.008	0.5539	1
Plasmodium vivax	aspartyl protease, putative	0.0112	0.8509	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0036	0.159	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0036	0.159	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0036	0.159	0.1868
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.159	1
Onchocerca volvulus		0.0036	0.159	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0036	0.159	0.159
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Schistosoma mansoni	cathepsin D (A01 family)	0.0129	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Echinococcus multilocularis	cysteine protease	0.0036	0.159	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.159	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Onchocerca volvulus	Cathepsin F homolog	0.0036	0.159	1
Plasmodium vivax	vivapain-2	0.0036	0.159	0.1868
Trypanosoma cruzi	cysteine peptidase, putative	0.008	0.5539	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Brugia malayi	Cathepsin L-like precursor	0.0036	0.159	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0036	0.159	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0024	0.0506	0.0506
Brugia malayi	Cathepsin L-like precursor	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0036	0.159	1
Loa Loa (eye worm)	cysteine protease	0.0036	0.159	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Entamoeba histolytica	cysteine proteinase, putative	0.0036	0.159	1
Trypanosoma cruzi	cruzipain precursor, putative	0.008	0.5539	1
Echinococcus granulosus	cathepsin l1	0.0024	0.0506	0.3182
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0036	0.159	1
Entamoeba histolytica	cysteine proteinase, putative	0.0024	0.0506	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0506	0.3182
Trypanosoma cruzi	major cysteine proteinase, putative	0.005	0.2865	0.5172
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.159	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0036	0.159	0.287
Plasmodium vivax	vivapain-2	0.0036	0.159	0.1868
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Onchocerca volvulus		0.0036	0.159	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0024	0.0506	0.3182
Leishmania major	cathepsin L-like protease	0.008	0.5539	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Brugia malayi	Cathepsin L-like precursor	0.0036	0.159	1
Loa Loa (eye worm)	ctsf protein	0.0036	0.159	1
Plasmodium falciparum	plasmepsin IX	0.0112	0.8509	1
Onchocerca volvulus		0.0036	0.159	1
Leishmania major	cathepsin L-like protease	0.008	0.5539	1
Plasmodium falciparum	plasmepsin X	0.0112	0.8509	1
Brugia malayi	Cathepsin L-like precursor	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.159	1
Plasmodium vivax	aspartyl protease, putative	0.0112	0.8509	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.159	1
Brugia malayi	Cathepsin L-like precursor	0.0036	0.159	1
Echinococcus multilocularis	cysteine protease	0.0036	0.159	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0506	0.3182
Loa Loa (eye worm)	fibroinase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Toxoplasma gondii	aspartyl protease ASP3	0.0112	0.8509	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0036	0.159	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0036	0.159	1
Entamoeba histolytica	cysteine proteinase, putative	0.0036	0.159	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Echinococcus granulosus	cathepsin l1	0.0036	0.159	1
Trypanosoma cruzi	cysteine peptidase, putative	0.008	0.5539	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0036	0.159	0.1868
Onchocerca volvulus	Cathepsin L homolog	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036	0.159	1
Brugia malayi	Cathepsin L-like precursor	0.0036	0.159	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Brugia malayi	Papain family cysteine protease containing protein	0.0036	0.159	1
Onchocerca volvulus		0.0036	0.159	1
Onchocerca volvulus		0.0036	0.159	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0036	0.159	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0036	0.159	0.1868
Onchocerca volvulus		0.0036	0.159	1
Entamoeba histolytica	cysteine protease, putative	0.0036	0.159	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0068	0.4455	0.8043
Brugia malayi	cathepsin L-like precursor	0.0024	0.0506	0.3182
Leishmania major	cathepsin L-like protease	0.008	0.5539	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.008	0.5539	1
Onchocerca volvulus	Cathepsin L homolog	0.0036	0.159	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0506	0.3182

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.000000021 M	Tested for time independent inhibition constant against porcine pepsin	ChEMBL.	6406670
Ki (binding)	= 0.000000021 M	Tested for time independent inhibition constant against porcine pepsin	ChEMBL.	6406670

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 301574