TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 691.855 | Formula: C35H57N5O9
H donors: 8 H acceptors: 9 LogP: 2.47 Rotable bonds: 26
Rule of 5 violations (Lipinski): 3
SMILES: CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@H](CC(=O)O)O)Cc1ccccc1)C)O)CC(C)C)C(C)C)C(C)C
InChi: 1S/C35H57N5O9/c1-9-28(43)39-31(20(4)5)35(49)40-32(21(6)7)34(48)38-24(15-19(2)3)26(41)17-29(44)36-22(8)33(47)37-25(27(42)18-30(45)46)16-23-13-11-10-12-14-23/h10-14,19-22,24-27,31-32,41-42H,9,15-18H2,1-8H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)/t22-,24-,25-,26-,27-,31-,32-/m0/s1
InChiKey: INJPRCNVIPVODC-HEBMBFTFSA-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
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2428	0.2428
Schistosoma mansoni	hypothetical protein	0.0053	0.2903	0.2903
Brugia malayi	Matrixin family protein	0.0091	0.5283	0.5283
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1909	0.1909
Mycobacterium ulcerans	hydrolase	0.0046	0.2428	0.5
Echinococcus multilocularis	cathepsin b	0.0166	1	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0046	0.2428	0.5
Onchocerca volvulus		0.0053	0.2903	0.3431
Brugia malayi	Matrixin family protein	0.0038	0.1909	0.1909
Echinococcus granulosus	cathepsin b	0.0166	1	1
Loa Loa (eye worm)	matrix metalloproteinase	0.0038	0.1909	0.1909
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0137	0.8181	0.8181
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0055	0.2985	0.5
Echinococcus granulosus	transient receptor potential cation channel	0.0007	0.00000011673	0.00000011673
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0084	0.4807	1
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0038	0.1909	0.1909
Onchocerca volvulus	Matrilysin homolog	0.0084	0.4807	1
Brugia malayi	Matrixin family protein	0.0038	0.1909	0.1909
Loa Loa (eye worm)	matrixin family protein	0.0084	0.4807	0.4807
Toxoplasma gondii	cathepsin B	0.0055	0.2985	0.5
Echinococcus multilocularis	transient receptor potential cation channel	0.0007	0.00000011673	0.00000011673
Giardia lamblia	Cathepsin B precursor	0.0055	0.2985	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0166	1	1
Loa Loa (eye worm)	hypothetical protein	0.0166	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0166	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1909	0.1909
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0166	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1909	0.1909
Echinococcus multilocularis	transient receptor potential cation channel	0.0007	0.00000011673	0.00000011673
Brugia malayi	Matrixin family protein	0.0038	0.1909	0.1909
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0055	0.2985	0.5
Loa Loa (eye worm)	matrixin family protein	0.0091	0.5283	0.5283
Brugia malayi	Matrixin family protein	0.0038	0.1909	0.1909
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0166	1	1
Giardia lamblia	Cathepsin B precursor	0.0055	0.2985	0.5
Brugia malayi	Hemopexin family protein	0.0053	0.2903	0.2903
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.009	0.5181	0.5181
Giardia lamblia	Cathepsin B precursor	0.0055	0.2985	0.5
Mycobacterium leprae	PROBABLE HYDROLASE	0.0046	0.2428	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0055	0.2985	0.2985
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0046	0.2428	0.2428
Echinococcus granulosus	cathepsin b	0.0166	1	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0137	0.8181	0.8181
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0055	0.2985	0.5
Echinococcus multilocularis	cathepsin b	0.0166	1	1
Loa Loa (eye worm)	cathepsin B	0.0055	0.2985	0.2985
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0166	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 25 uM	Inhibition of bovine spleen cathepsin B using Z-Arg-Arg-AMC as substrate after 30 mins by fluorescence assay	ChEMBL.	24960234

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: CHEMBL3314608

Bibliographic References

No literature references available for this target.

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Detailed information for compound 919611