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

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Echinococcus granulosus	cathepsin b	0.0166	1	1
Brugia malayi	Matrixin family protein	0.0038	0.1909	0.1909
Giardia lamblia	Cathepsin B precursor	0.0055	0.2985	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0055	0.2985	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1909	0.1909
Giardia lamblia	Cathepsin B precursor	0.0055	0.2985	0.5
Giardia lamblia	Cathepsin B precursor	0.0055	0.2985	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0166	1	1
Echinococcus multilocularis	cathepsin b	0.0166	1	1
Mycobacterium ulcerans	hydrolase	0.0046	0.2428	0.5
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1909	0.1909
Brugia malayi	Matrixin family protein	0.0038	0.1909	0.1909
Loa Loa (eye worm)	hypothetical protein	0.0166	1	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0046	0.2428	0.5
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0055	0.2985	0.5
Brugia malayi	Matrixin family protein	0.0091	0.5283	0.5283
Onchocerca volvulus	Matrilysin homolog	0.0084	0.4807	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0084	0.4807	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0166	1	1
Loa Loa (eye worm)	matrix metalloproteinase	0.0038	0.1909	0.1909
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0055	0.2985	0.2985
Brugia malayi	Matrixin family protein	0.0038	0.1909	0.1909
Loa Loa (eye worm)	matrixin family protein	0.0084	0.4807	0.4807
Echinococcus multilocularis	transient receptor potential cation channel	0.0007	0.00000011673	0.00000011673
Echinococcus multilocularis	cathepsin b	0.0166	1	1
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0137	0.8181	0.8181
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0166	1	1
Schistosoma mansoni	hypothetical protein	0.0053	0.2903	0.2903
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0046	0.2428	0.2428
Brugia malayi	Hemopexin family protein	0.0053	0.2903	0.2903
Echinococcus granulosus	cathepsin b	0.0166	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0166	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0166	1	1
Onchocerca volvulus		0.0053	0.2903	0.3431
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
Loa Loa (eye worm)	hypothetical protein	0.0038	0.1909	0.1909
Brugia malayi	Matrixin family protein	0.0038	0.1909	0.1909
Loa Loa (eye worm)	matrixin family protein	0.0091	0.5283	0.5283
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.009	0.5181	0.5181
Echinococcus granulosus	transient receptor potential cation channel	0.0007	0.00000011673	0.00000011673
Echinococcus multilocularis	transient receptor potential cation channel	0.0007	0.00000011673	0.00000011673
Toxoplasma gondii	cathepsin B	0.0055	0.2985	0.5
Mycobacterium leprae	PROBABLE HYDROLASE	0.0046	0.2428	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.2428	0.2428
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0038	0.1909	0.1909
Loa Loa (eye worm)	cathepsin B	0.0055	0.2985	0.2985

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.

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

Detailed information for compound 919611