TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 750.906 | Formula: C34H54N8O9S
H donors: 6 H acceptors: 11 LogP: 3.08 Rotable bonds: 26
Rule of 5 violations (Lipinski): 4
SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)C(=O)NCC(=O)NS(=O)(=O)C)CC)CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1cnccn1)CC(C)C)C
InChi: 1S/C34H54N8O9S/c1-7-21(5)28(41-31(46)24(16-20(3)4)39-32(47)26-18-35-14-15-36-26)33(48)40-25(17-22-12-10-9-11-13-22)30(45)38-23(8-2)29(44)34(49)37-19-27(43)42-52(6,50)51/h14-15,18,20-25,28H,7-13,16-17,19H2,1-6H3,(H,37,49)(H,38,45)(H,39,47)(H,40,48)(H,41,46)(H,42,43)/t21-,23-,24-,25-,28-/m0/s1
InChiKey: UYQNVIPXWDYRJM-FTVGXNHISA-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
Onchocerca volvulus		0.0543	0.1274	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Toxoplasma gondii	cathepsin B	0.0766	0.2493	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0543	0.1274	0.511
Echinococcus granulosus	cathepsin b	0.214	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.214	1	1
Loa Loa (eye worm)	hypothetical protein	0.0543	0.1274	0.0905
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Loa Loa (eye worm)	hypothetical protein	0.214	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.214	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.214	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.214	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Echinococcus multilocularis	cathepsin b	0.214	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0766	0.2493	0.2493
Echinococcus granulosus	cathepsin l1	0.0384	0.0405	0.0405
Echinococcus multilocularis	cathepsin b	0.214	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Entamoeba histolytica	cysteine proteinase, putative	0.0543	0.1274	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0543	0.1274	0.511
Onchocerca volvulus	Cathepsin L homolog	0.0543	0.1274	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0543	0.1274	0.511
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0543	0.1274	0.0905
Echinococcus multilocularis	cathepsin L cysteine protease	0.0543	0.1274	0.1274
Giardia lamblia	Cathepsin B precursor	0.0766	0.2493	0.5
Onchocerca volvulus		0.0543	0.1274	1
Brugia malayi	Cathepsin L-like precursor	0.0384	0.0405	0.0405
Echinococcus granulosus	cathepsin l1	0.0543	0.1274	0.1274
Brugia malayi	Cathepsin L-like precursor	0.0543	0.1274	0.1274
Onchocerca volvulus		0.0543	0.1274	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0384	0.0405	0.0405
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0543	0.1274	1
Giardia lamblia	Cathepsin B precursor	0.0766	0.2493	0.5
Echinococcus multilocularis	cysteine protease	0.0543	0.1274	0.1274
Brugia malayi	Cathepsin L-like precursor	0.0543	0.1274	0.1274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Brugia malayi	Cathepsin L-like precursor	0.0543	0.1274	0.1274
Onchocerca volvulus	Cathepsin L homolog	0.0543	0.1274	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0543	0.1274	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Brugia malayi	Cathepsin L-like precursor	0.0384	0.0405	0.0405
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0543	0.1274	0.0905
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0543	0.1274	0.511
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.214	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0384	0.0405	0.1626
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0543	0.1274	0.511
Trypanosoma cruzi	cruzipain precursor, putative	0.0543	0.1274	0.1274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Onchocerca volvulus	Cathepsin F homolog	0.0543	0.1274	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0543	0.1274	0.511
Brugia malayi	Cathepsin L-like precursor	0.0543	0.1274	0.1274
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0543	0.1274	1
Entamoeba histolytica	cysteine proteinase, putative	0.0543	0.1274	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0766	0.2493	0.2493
Onchocerca volvulus		0.0543	0.1274	1
Brugia malayi	Cathepsin L-like precursor	0.0543	0.1274	0.1274
Plasmodium vivax	vivapain-2	0.0543	0.1274	1
Plasmodium vivax	vivapain-2	0.0543	0.1274	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0543	0.1274	0.511
Trypanosoma cruzi	cysteine peptidase, putative	0.0543	0.1274	0.1274
Schistosoma mansoni	cathepsin F (C01 family)	0.0384	0.0405	0.0405
Brugia malayi	Papain family cysteine protease containing protein	0.0543	0.1274	0.1274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Entamoeba histolytica	cysteine protease, putative	0.0543	0.1274	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Brugia malayi	Cathepsin L-like precursor	0.0543	0.1274	0.1274
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0543	0.1274	0.1274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0384	0.0405	0.1626
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0766	0.2493	1
Onchocerca volvulus		0.0543	0.1274	1
Onchocerca volvulus		0.0543	0.1274	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Giardia lamblia	Cathepsin B precursor	0.0766	0.2493	0.5
Echinococcus multilocularis	cysteine protease	0.0543	0.1274	0.1274
Brugia malayi	cathepsin L-like precursor	0.0384	0.0405	0.0405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0766	0.2493	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Schistosoma mansoni	cathepsin F (C01 family)	0.0543	0.1274	0.1274
Loa Loa (eye worm)	fibroinase	0.0543	0.1274	0.0905
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0766	0.2493	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0543	0.1274	0.1274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Trypanosoma cruzi	cysteine peptidase, putative	0.0543	0.1274	0.1274
Entamoeba histolytica	cysteine proteinase, putative	0.0384	0.0405	0.3182
Echinococcus granulosus	cathepsin b	0.214	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0543	0.1274	0.1274
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0543	0.1274	0.511
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0543	0.1274	0.511
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0543	0.1274	0.1274
Loa Loa (eye worm)	cathepsin B	0.0766	0.2493	0.2176
Trypanosoma cruzi	cysteine peptidase, putative	0.0543	0.1274	0.1274
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0543	0.1274	0.1274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0543	0.1274	0.511
Loa Loa (eye worm)	cysteine protease	0.0543	0.1274	0.0905
Onchocerca volvulus		0.0543	0.1274	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0543	0.1274	0.1274
Schistosoma mansoni	cathepsin F (C01 family)	0.0543	0.1274	0.1274
Loa Loa (eye worm)	ctsf protein	0.0543	0.1274	0.0905
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0384	0.0405	0.0405

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 25 uM	Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease	ChEMBL.	15982872
IC50 (binding)	= 25 uM	Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease	ChEMBL.	15982872

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 330177