TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1077.23 | Formula: C52H70N9O14S-
H donors: 10 H acceptors: 12 LogP: 1.89 Rotable bonds: 38
Rule of 5 violations (Lipinski): 4
SMILES: CCCC[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)CN[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1ccc(cc1)OS(=O)(=O)[O-])NC(=O)OC(C)(C)C
InChi: 1S/C52H71N9O14S/c1-7-8-17-39(59-50(69)42(61-51(70)74-52(4,5)6)25-33-19-21-36(22-20-33)75-76(71,72)73)47(66)56-30-44(62)58-43(26-34-28-54-38-18-13-12-16-37(34)38)49(68)57-35(23-31(2)3)29-55-41(27-45(63)64)48(67)60-40(46(53)65)24-32-14-10-9-11-15-32/h9-16,18-22,28,31,35,39-43,54-55H,7-8,17,23-27,29-30H2,1-6H3,(H2,53,65)(H,56,66)(H,57,68)(H,58,62)(H,59,69)(H,60,67)(H,61,70)(H,63,64)(H,71,72,73)/p-1/t35-,39-,40-,41-,42-,43-/m0/s1
InChiKey: OZUSVSPHYKYLAS-KKNXFESQSA-M

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
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.0851	0.0851
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0984	1	1
Onchocerca volvulus		0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0984	1	1
Onchocerca volvulus		0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0984	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0507	0.3373	0.3373
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0272	0.0109	0.5
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0325	0.0851	0.0851
Giardia lamblia	NADPH oxidoreductase, putative	0.0272	0.0109	0.5
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0325	0.0851	0.0851
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0984	1	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0984	1	1
Echinococcus multilocularis	cysteine protease	0.0984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Giardia lamblia	NADPH oxidoreductase, putative	0.0272	0.0109	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0984	1	1
Plasmodium vivax	vivapain-2	0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0659	0.5481	0.5481
Echinococcus granulosus	cathepsin l1	0.0659	0.5481	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0659	0.5481	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0984	1	1
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Onchocerca volvulus		0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Plasmodium vivax	vivapain-3	0.0507	0.3373	0.2757
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0659	0.5481	0.5432
Echinococcus multilocularis	cathepsin L cysteine protease	0.0984	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0984	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0507	0.3373	0.2757
Trypanosoma cruzi	cysteine peptidase, putative	0.0507	0.3373	0.2757
Onchocerca volvulus	Cathepsin L homolog	0.0984	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0984	1	1
Plasmodium vivax	vivapain-1	0.0507	0.3373	0.2757
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0984	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0507	0.3373	0.2757
Trypanosoma cruzi	cysteine protease, putative	0.0507	0.3373	0.2757
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0984	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0984	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0507	0.3373	0.2757
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0325	0.0851	0.0851
Schistosoma mansoni	cathepsin F (C01 family)	0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0659	0.5481	0.5481
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0984	1	1
Onchocerca volvulus		0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0507	0.3373	0.33
Trypanosoma cruzi	cysteine proteinase, putative	0.0507	0.3373	0.2757
Plasmodium vivax	unspecified product	0.0507	0.3373	0.2757
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0507	0.3373	0.33
Loa Loa (eye worm)	fibroinase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0507	0.3373	0.3373
Entamoeba histolytica	cysteine proteinase, putative	0.0984	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0507	0.3373	0.2757
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Onchocerca volvulus		0.0984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Entamoeba histolytica	cysteine protease, putative	0.0984	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0984	1	1
Loa Loa (eye worm)	cysteine protease	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0659	0.5481	0.5432
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0984	1	1
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0984	1	1
Echinococcus granulosus	cathepsin l1	0.0984	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0659	0.5481	0.3182
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0325	0.0851	0.0851
Brugia malayi	Cathepsin L-like precursor	0.0659	0.5481	0.5481
Leishmania major	cathepsin L-like protease	0.0984	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0507	0.3373	0.2757
Loa Loa (eye worm)	hypothetical protein	0.0659	0.5481	0.5481
Onchocerca volvulus		0.0984	1	1
Onchocerca volvulus		0.0984	1	1
Loa Loa (eye worm)	hypothetical protein	0.0325	0.0851	0.0851
Plasmodium vivax	vivapain-2	0.0984	1	1
Loa Loa (eye worm)	ctsf protein	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0659	0.5481	0.5481
Toxoplasma gondii	cathepsin CPL	0.0984	1	0.5
Brugia malayi	cathepsin L-like precursor	0.0659	0.5481	0.5481
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0984	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0659	0.5481	0.5481
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Brugia malayi	Cathepsin L-like precursor	0.0984	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0984	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0984	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0659	0.5481	0.5061
Echinococcus multilocularis	cysteine protease	0.0984	1	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0325	0.0851	0.0851

Activities

Activity type	Activity value	Assay description	Source	Reference
Amylase stimulation (functional)	= 0.00000001 max	Activity on Amylase release from rat pancreatic acini was determined	ChEMBL.	2441054
IC50 (binding)	= 0.00000003 M	Inhibition of [125I]-BH-CCK-9 binding to Cholecystokinin receptor of rat pancreatic acini	ChEMBL.	2441054
IC50 (binding)	= 0.0000006 M	Inhibition of [125I]-BH-CCK-9 binding to Cholecystokinin receptor of guinea pig brain membranes	ChEMBL.	2441054

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: 139921

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 376802