TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 824.88 | Formula: C38H52N10O11
H donors: 5 H acceptors: 11 LogP: 0.78 Rotable bonds: 30
Rule of 5 violations (Lipinski): 3
SMILES: CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)[C@H](NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C)CCC(=O)N[C@H](C(=O)OCC)CCC(=O)OCC
InChi: 1S/C38H52N10O11/c1-6-56-29(50)18-15-26(36(54)58-8-3)43-28(49)17-14-25(35(53)45-27(37(55)59-9-4)16-19-30(51)57-7-2)44-34(52)22-10-12-24(13-11-22)48(5)21-23-20-41-33-31(42-23)32(39)46-38(40)47-33/h10-13,20,25-27H,6-9,14-19,21H2,1-5H3,(H,43,49)(H,44,52)(H,45,53)(H4,39,40,41,46,47)/t25-,26+,27+/m1/s1
InChiKey: PAXCXBHMPDXVBU-PVHODMMVSA-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
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0031	0.0423	0.0423
Trypanosoma cruzi	cysteine peptidase, putative	0.0154	0.9034	0.9034
Onchocerca volvulus		0.0044	0.1329	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Giardia lamblia	Cathepsin B precursor	0.006	0.2467	0.5
Onchocerca volvulus		0.0044	0.1329	1
Onchocerca volvulus		0.0044	0.1329	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0168	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0044	0.1329	0.1329
Echinococcus multilocularis	cathepsin b	0.0168	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Echinococcus granulosus	cathepsin b	0.0168	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0168	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0168	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Loa Loa (eye worm)	hypothetical protein	0.0168	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0168	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.1329	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.006	0.2467	0.273
Brugia malayi	Cathepsin L-like precursor	0.0031	0.0423	0.0423
Onchocerca volvulus		0.0044	0.1329	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Echinococcus granulosus	cathepsin b	0.0168	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.1329	0.5389
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0044	0.1329	1
Entamoeba histolytica	cysteine proteinase, putative	0.0031	0.0423	0.3182
Loa Loa (eye worm)	ctsf protein	0.0044	0.1329	0.0946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Onchocerca volvulus		0.0044	0.1329	1
Onchocerca volvulus		0.0044	0.1329	1
Leishmania major	cathepsin L-like protease	0.0154	0.9034	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.1329	0.1329
Brugia malayi	Cathepsin L-like precursor	0.0044	0.1329	0.1329
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.1329	0.1329
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.1329	0.5389
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.1329	0.5389
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0141	0.8127	0.8127
Plasmodium vivax	vivapain-2	0.0044	0.1329	1
Loa Loa (eye worm)	cysteine protease	0.0044	0.1329	0.0946
Echinococcus granulosus	cathepsin l1	0.0031	0.0423	0.0423
Brugia malayi	Cathepsin L-like precursor	0.0044	0.1329	0.1329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0044	0.1329	0.0946
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.006	0.2467	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0168	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0044	0.1329	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.1329	0.5389
Trypanosoma cruzi	major cysteine proteinase, putative	0.0122	0.6798	0.6798
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0044	0.1329	0.0946
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Giardia lamblia	Cathepsin B precursor	0.006	0.2467	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Echinococcus granulosus	cathepsin l1	0.0044	0.1329	0.1329
Trypanosoma cruzi	cysteine peptidase, putative	0.0154	0.9034	0.9034
Trypanosoma cruzi	cysteine peptidase, putative	0.0044	0.1329	0.1329
Plasmodium vivax	vivapain-2	0.0044	0.1329	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Onchocerca volvulus	Cathepsin F homolog	0.0044	0.1329	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1329	0.0946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0031	0.0423	0.1715
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.1329	0.5389
Echinococcus multilocularis	cysteine protease	0.0044	0.1329	0.1329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.1329	0.1329
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.1329	0.5389
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.006	0.2467	0.2467
Entamoeba histolytica	cysteine proteinase, putative	0.0044	0.1329	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.1329	0.5389
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.006	0.2467	0.1476
Trypanosoma cruzi	cysteine peptidase, putative	0.0154	0.9034	0.9034
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0044	0.1329	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0031	0.0423	0.1715
Schistosoma mansoni	cathepsin F (C01 family)	0.0044	0.1329	0.1329
Echinococcus multilocularis	cysteine protease	0.0044	0.1329	0.1329
Brugia malayi	Cathepsin L-like precursor	0.0044	0.1329	0.1329
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Brugia malayi	cathepsin L-like precursor	0.0031	0.0423	0.0423
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0044	0.1329	0.5389
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.1329	0.5389
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.1329	0.5389
Leishmania major	cathepsin L-like protease	0.0154	0.9034	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0031	0.0423	0.0423
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0154	0.9034	1
Leishmania major	cathepsin L-like protease	0.0154	0.9034	1
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.1329	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0044	0.1329	0.1329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Giardia lamblia	Cathepsin B precursor	0.006	0.2467	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.006	0.2467	0.2467
Toxoplasma gondii	cathepsin B	0.006	0.2467	1
Brugia malayi	Cathepsin L-like precursor	0.0044	0.1329	0.1329
Trypanosoma cruzi	cruzipain precursor, putative	0.0154	0.9034	0.9034
Loa Loa (eye worm)	cathepsin B	0.006	0.2467	0.2134
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0044	0.1329	0.1329
Entamoeba histolytica	cysteine protease, putative	0.0044	0.1329	1
Echinococcus multilocularis	cathepsin b	0.0168	1	1
Loa Loa (eye worm)	fibroinase	0.0044	0.1329	0.0946
Brugia malayi	Cathepsin L-like precursor	0.0044	0.1329	0.1329
Brugia malayi	Cathepsin L-like precursor	0.0044	0.1329	0.1329
Onchocerca volvulus		0.0044	0.1329	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0044	0.1329	0.5389
Onchocerca volvulus	Cathepsin L homolog	0.0044	0.1329	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0044	0.1329	0.1329
Brugia malayi	Cathepsin L-like precursor	0.0031	0.0423	0.0423
Echinococcus multilocularis	cathepsin L cysteine protease	0.0044	0.1329	0.1329
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0044	0.1329	0.5389

Activities

Activity type	Activity value	Assay description	Source	Reference
ID50 (functional)	= 9 ug ml-1	Growth inhibition of human CCRF-CEM cells	ChEMBL.	271739

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: CHEMBL3251763

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1895588