TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 521.519 | Formula: C27H27N3O8
H donors: 3 H acceptors: 6 LogP: 2.37 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C[C@@H](C(=O)COc1ccccc1)NC(=O)Cn1c(C)ccc(c1=O)NC(=O)OCc1ccccc1
InChi: 1S/C27H27N3O8/c1-18-12-13-21(29-27(36)38-16-19-8-4-2-5-9-19)26(35)30(18)15-24(32)28-22(14-25(33)34)23(31)17-37-20-10-6-3-7-11-20/h2-13,22H,14-17H2,1H3,(H,28,32)(H,29,36)(H,33,34)/t22-/m0/s1
InChiKey: QDENPYNVALXSMX-QFIPXVFZSA-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
Homo sapiens	caspase 1, apoptosis-related cysteine peptidase	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	caspase 8	caspase 1, apoptosis-related cysteine peptidase	383 aa	312 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	leucine rich repeat serine:threonine protein	0.0132	0.3008	0.3008
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Brugia malayi	Cathepsin L-like precursor	0.0123	0.2703	0.2703
Plasmodium vivax	vivapain-2	0.0179	0.4546	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0179	0.4546	0.4546
Entamoeba histolytica	cysteine proteinase, putative	0.0097	0.1843	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0135	0.3093	0.3093
Echinococcus multilocularis	apoptotic protease activating factor 1	0.005	0.0296	0.0296
Entamoeba histolytica	cysteine proteinase, putative	0.0123	0.2703	0.5946
Brugia malayi	Papain family cysteine protease containing protein	0.0097	0.1843	0.1843
Giardia lamblia	Cathepsin B precursor	0.0135	0.3093	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0097	0.1843	0.1843
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0179	0.4546	1
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0179	0.4546	0.4546
Toxoplasma gondii	cathepsin B	0.0135	0.3093	0.6804
Loa Loa (eye worm)	TKL/LRRK protein kinase	0.0132	0.3008	0.3008
Leishmania major	cysteine peptidase A (CPA)	0.0179	0.4546	0.286
Onchocerca volvulus		0.0179	0.4546	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0097	0.1843	0.1843
Loa Loa (eye worm)	hypothetical protein	0.0123	0.2703	0.2703
Echinococcus granulosus	caspase 2	0.0071	0.0998	0.0998
Loa Loa (eye worm)	cathepsin B	0.0135	0.3093	0.3093
Brugia malayi	Cathepsin L-like precursor	0.0056	0.0505	0.0505
Brugia malayi	Papain family cysteine protease containing protein	0.0179	0.4546	0.4546
Trypanosoma cruzi	cysteine peptidase, putative	0.0056	0.0505	0.0505
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0233	0.633	0.633
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0179	0.4546	1
Echinococcus granulosus	cathepsin b	0.0345	1	1
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0123	0.2703	0.2703
Onchocerca volvulus	Cathepsin L homolog	0.0179	0.4546	1
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Giardia lamblia	Cathepsin B precursor	0.0135	0.3093	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0179	0.4546	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0179	0.4546	1
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0097	0.1843	0.1843
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0135	0.3093	0.6804
Schistosoma mansoni	cathepsin s	0.0056	0.0505	0.0505
Trypanosoma cruzi	cysteine peptidase, putative	0.0179	0.4546	0.4546
Loa Loa (eye worm)	hypothetical protein	0.0071	0.0998	0.0998
Onchocerca volvulus	Cathepsin F homolog	0.0179	0.4546	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0179	0.4546	0.4546
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0179	0.4546	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0179	0.4546	1
Leishmania major	cathepsin L-like protease	0.0179	0.4546	0.286
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0179	0.4546	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0135	0.3093	0.3093
Echinococcus granulosus	cathepsin L	0.0097	0.1843	0.1843
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0179	0.4546	1
Loa Loa (eye worm)	fibroinase	0.0179	0.4546	0.4546
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Echinococcus multilocularis	cathepsin L	0.0097	0.1843	0.1843
Loa Loa (eye worm)	ctsf protein	0.0179	0.4546	0.4546
Plasmodium vivax	vivapain-2	0.0179	0.4546	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0179	0.4546	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0097	0.1843	0.4054
Trypanosoma cruzi	major cysteine proteinase, putative	0.0151	0.3627	0.3627
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0179	0.4546	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.2703	0.2703
Toxoplasma gondii	cathepsin CPL	0.0179	0.4546	1
Trypanosoma cruzi	cruzipain precursor, putative	0.029	0.8173	0.8173
Brugia malayi	Cathepsin L-like precursor	0.0123	0.2703	0.2703
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Plasmodium vivax	unspecified product	0.0097	0.1843	0.4054
Echinococcus granulosus	cathepsin b	0.0345	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0179	0.4546	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0097	0.1843	0.1843
Trypanosoma cruzi	cysteine protease, putative	0.0097	0.1843	0.1843
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0345	1	1
Leishmania major	cathepsin L-like protease	0.0179	0.4546	0.286
Echinococcus granulosus	apoptotic protease activating factor 1	0.005	0.0296	0.0296
Schistosoma mansoni	caspase-7 (C14 family)	0.0071	0.0998	0.0998
Onchocerca volvulus	Cathepsin L homolog	0.0179	0.4546	1
Schistosoma mansoni	hypothetical protein	0.005	0.0296	0.0296
Brugia malayi	cathepsin L-like precursor	0.0123	0.2703	0.2703
Leishmania major	cathepsin L-like protease	0.029	0.8173	1
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0135	0.3093	0.1974
Entamoeba histolytica	cysteine proteinase, putative	0.0179	0.4546	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0179	0.4546	0.4546
Brugia malayi	Cathepsin L-like precursor	0.0179	0.4546	0.4546
Onchocerca volvulus		0.0179	0.4546	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0345	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0345	1	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0505	0.0505
Brugia malayi	cathepsin F-like cysteine proteinase	0.0056	0.0505	0.0505
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Onchocerca volvulus		0.0179	0.4546	1
Giardia lamblia	Cathepsin B precursor	0.0135	0.3093	1
Entamoeba histolytica	cysteine proteinase, putative	0.0097	0.1843	0.4054
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0179	0.4546	0.4546
Plasmodium vivax	vivapain-3	0.0097	0.1843	0.4054
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0179	0.4546	0.4546
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0179	0.4546	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Leishmania major	cathepsin L-like protease	0.0179	0.4546	0.286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.1843	0.4054
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0097	0.1843	0.1843
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0179	0.4546	1
Onchocerca volvulus		0.0179	0.4546	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0056	0.0505	0.0505
Echinococcus granulosus	cathepsin l1	0.0179	0.4546	0.4546
Entamoeba histolytica	cysteine proteinase, putative	0.0179	0.4546	1
Leishmania major	cathepsin L-like protease	0.0179	0.4546	0.286
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0097	0.1843	0.1843
Schistosoma mansoni	cathepsin F (C01 family)	0.0179	0.4546	0.4546
Loa Loa (eye worm)	hypothetical protein	0.0345	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.029	0.8173	0.8173
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Entamoeba histolytica	cysteine proteinase, putative	0.0097	0.1843	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Onchocerca volvulus		0.0179	0.4546	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0056	0.0505	0.0505
Echinococcus granulosus	cysteine protease	0.0097	0.1843	0.1843
Brugia malayi	Cathepsin L-like precursor	0.0179	0.4546	0.4546
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0179	0.4546	0.4546
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0345	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0179	0.4546	0.4546
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0345	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Brugia malayi	Cathepsin L-like precursor	0.0179	0.4546	0.4546
Echinococcus multilocularis	cathepsin L cysteine protease	0.0179	0.4546	0.4546
Trypanosoma cruzi	cysteine peptidase, putative	0.029	0.8173	0.8173
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0179	0.4546	1
Onchocerca volvulus		0.0123	0.2703	0.5946
Echinococcus multilocularis	cysteine protease	0.0179	0.4546	0.4546
Entamoeba histolytica	cysteine proteinase, putative	0.0097	0.1843	0.4054
Entamoeba histolytica	cysteine proteinase 1, putative	0.0097	0.1843	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.0123	0.2703	0.2703
Trypanosoma cruzi	cysteine peptidase, putative	0.0097	0.1843	0.1843
Onchocerca volvulus		0.0179	0.4546	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0505	0.0505
Brugia malayi	Papain family cysteine protease containing protein	0.0097	0.1843	0.1843
Echinococcus multilocularis	cathepsin b	0.0345	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Onchocerca volvulus	Cell death protein 3 homolog	0.0071	0.0998	0.2195
Brugia malayi	Cathepsin L-like precursor	0.0179	0.4546	0.4546
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0123	0.2703	0.2703
Plasmodium vivax	vivapain-1	0.0097	0.1843	0.4054
Echinococcus multilocularis	cathepsin b	0.0345	1	1
Loa Loa (eye worm)	cysteine protease	0.0179	0.4546	0.4546
Loa Loa (eye worm)	hypothetical protein	0.005	0.0296	0.0296
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Echinococcus granulosus	cathepsin l1	0.0123	0.2703	0.2703
Brugia malayi	Cell death protein 3 precursor	0.0071	0.0998	0.0998
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Brugia malayi	Cathepsin L-like precursor	0.0179	0.4546	0.4546
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.2703	0.5946
Echinococcus granulosus	leucine rich repeat serine:threonine protein	0.0133	0.3038	0.3038
Echinococcus multilocularis	cysteine protease	0.0179	0.4546	0.4546
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0179	0.4546	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0056	0.0505	0.0505
Entamoeba histolytica	cysteine proteinase 2	0.0097	0.1843	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Onchocerca volvulus		0.005	0.0296	0.0651
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Leishmania major	cathepsin L-like protease	0.029	0.8173	1
Echinococcus multilocularis	caspase 2	0.0071	0.0998	0.0998
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0505	0.0505
Onchocerca volvulus		0.0179	0.4546	1
Brugia malayi	hypothetical protein	0.005	0.0296	0.0296
Loa Loa (eye worm)	hypothetical protein	0.0179	0.4546	0.4546
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Brugia malayi	Cathepsin L-like precursor	0.0179	0.4546	0.4546
Plasmodium vivax	unspecified product	0.0056	0.0505	0.1111
Entamoeba histolytica	cysteine protease, putative	0.0097	0.1843	0.4054
Echinococcus granulosus	cathepsin L cysteine protease	0.0097	0.1843	0.1843
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.029	0.8173	1
Brugia malayi	Protein kinase domain containing protein	0.0132	0.3008	0.3008
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0097	0.1843	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.029	0.8173	0.8173
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0179	0.4546	1
Leishmania major	cathepsin L-like protease	0.029	0.8173	1
Leishmania major	cathepsin L-like protease	0.0179	0.4546	0.286
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0123	0.2703	0.5946

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 590 nM	Reversible inhibition of recombinant human IL-1 beta converting enzyme.	ChEMBL.	No reference
Ki (binding)	= 590 nM	Reversible inhibition of recombinant human IL-1 beta converting enzyme.	ChEMBL.	No reference

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

No external resources registered for this compound

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 34604