TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 826.039 | Formula: C36H59N9O9S2
H donors: 10 H acceptors: 9 LogP: 1.1 Rotable bonds: 32
Rule of 5 violations (Lipinski): 3
SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)S)CCCNC(=N)N)C)C
InChi: 1S/C36H59N9O9S2/c1-19(2)17-26(35(53)54)44-32(50)25(14-16-56-6)42-29(47)20(3)41-34(52)28(22(5)46)45-30(48)21(4)40-31(49)24(13-10-15-39-36(37)38)43-33(51)27(55)18-23-11-8-7-9-12-23/h7-9,11-12,19-22,24-28,46,55H,10,13-18H2,1-6H3,(H,40,49)(H,41,52)(H,42,47)(H,43,51)(H,44,50)(H,45,48)(H,53,54)(H4,37,38,39)/t20-,21-,22+,24-,25-,26-,27-,28-/m0/s1
InChiKey: VVJMVWMCRKUXEJ-GRSBESPASA-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
Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)	Botulinum neurotoxin type A	Starlite/ChEMBL	References

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		0.0019	0.1053	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.0019	0.1053	0.2235
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.1053	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.1053	0.2235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Entamoeba histolytica	hypothetical protein	0.0041	0.471	1
Echinococcus granulosus	cathepsin l1	0.0019	0.1053	0.2235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.471	1
Schistosoma mansoni	hypothetical protein	0.0041	0.471	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.1053	1
Onchocerca volvulus		0.0019	0.1053	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0019	0.1053	0.5
Onchocerca volvulus		0.0019	0.1053	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0019	0.1053	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.1053	1
Onchocerca volvulus		0.0019	0.1053	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Onchocerca volvulus		0.0019	0.1053	1
Plasmodium vivax	vivapain-2	0.0019	0.1053	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Trypanosoma cruzi	major cysteine proteinase, putative	0.0057	0.7404	0.7098
Entamoeba histolytica	hypothetical protein	0.0041	0.471	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.471	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0019	0.1053	1
Onchocerca volvulus		0.0019	0.1053	1
Plasmodium vivax	vivapain-2	0.0019	0.1053	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.1053	0.2235
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.1053	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0019	0.1053	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.1053	0.2235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.1053	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.1053	0.2235
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.1053	1
Onchocerca volvulus		0.0019	0.1053	1
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.471	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1053	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0019	0.1053	0.2235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.1053	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.1053	0.2235
Leishmania major	cathepsin L-like protease	0.0072	1	1
Loa Loa (eye worm)	fibroinase	0.0019	0.1053	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0072	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Brugia malayi	Cathepsin L-like precursor	0.0019	0.1053	0.2235
Entamoeba histolytica	hypothetical protein	0.0041	0.471	1
Loa Loa (eye worm)	ctsf protein	0.0019	0.1053	1
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.1053	1
Onchocerca volvulus	Cathepsin F homolog	0.0019	0.1053	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0019	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Entamoeba histolytica	cysteine protease, putative	0.0019	0.1053	0.2235
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0019	0.1053	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.1053	0.2235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Leishmania major	cathepsin L-like protease	0.0072	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0072	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0019	0.1053	0.2235
Brugia malayi	hypothetical protein	0.0041	0.471	1
Toxoplasma gondii	cathepsin CPL	0.0019	0.1053	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0019	0.1053	0.2235
Entamoeba histolytica	hypothetical protein	0.0041	0.471	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0019	0.1053	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0019	0.1053	0.2235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0072	1	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0019	0.1053	0.2235
Loa Loa (eye worm)	cysteine protease	0.0019	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0066	0.8947	0.8824
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0019	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0019	0.1053	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3 uM	Inhibition of BoNT/A light chain metalloprotease activity	ChEMBL.	17092934

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: CHEMBL506539

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1176282