TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.429 | Formula: C23H21N3O6
H donors: 2 H acceptors: 5 LogP: 0.61 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(NC(=O)OCC1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O)C
InChi: 1S/C23H21N3O6/c1-12(2)24-22(29)32-11-23(30)16-8-18-19-14(7-13-5-3-4-6-17(13)25-19)9-26(18)20(27)15(16)10-31-21(23)28/h3-8,12,30H,9-11H2,1-2H3,(H,24,29)
InChiKey: HRTHMRUFYMAULC-UHFFFAOYSA-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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0188	0.1199	0.3182
Onchocerca volvulus		0.0281	0.3768	1
Brugia malayi	Cathepsin L-like precursor	0.0188	0.1199	0.1199
Echinococcus multilocularis	cysteine protease	0.0281	0.3768	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0281	0.3768	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0281	0.3768	1
Onchocerca volvulus	Cathepsin L homolog	0.0281	0.3768	1
Brugia malayi	Cathepsin L-like precursor	0.0281	0.3768	0.3768
Trypanosoma cruzi	cruzipain precursor, putative	0.0281	0.3768	1
Echinococcus multilocularis	cysteine protease	0.0281	0.3768	1
Loa Loa (eye worm)	ctsf protein	0.0281	0.3768	0.2919
Onchocerca volvulus	Cathepsin F homolog	0.0281	0.3768	1
Leishmania major	cysteine peptidase A (CPA)	0.0281	0.3768	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0281	0.3768	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0281	0.3768	1
Brugia malayi	Cathepsin L-like precursor	0.0188	0.1199	0.1199
Brugia malayi	sulfakinin receptor protein	0.0507	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0281	0.3768	0.2919
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0188	0.1199	0.3182
Entamoeba histolytica	cysteine proteinase, putative	0.0188	0.1199	0.3182
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0281	0.3768	1
Loa Loa (eye worm)	cysteine protease	0.0281	0.3768	0.2919
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Brugia malayi	Papain family cysteine protease containing protein	0.0281	0.3768	0.3768
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0188	0.1199	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0281	0.3768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Onchocerca volvulus		0.0281	0.3768	1
Brugia malayi	Cathepsin L-like precursor	0.0281	0.3768	0.3768
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0281	0.3768	0.2919
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0281	0.3768	1
Onchocerca volvulus		0.0281	0.3768	1
Brugia malayi	Cathepsin L-like precursor	0.0281	0.3768	0.3768
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0281	0.3768	1
Leishmania major	cathepsin L-like protease	0.0281	0.3768	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Brugia malayi	Cathepsin L-like precursor	0.0281	0.3768	0.3768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Onchocerca volvulus		0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0281	0.3768	1
Onchocerca volvulus	Cathepsin L homolog	0.0281	0.3768	1
Onchocerca volvulus		0.0281	0.3768	1
Loa Loa (eye worm)	hypothetical protein	0.0281	0.3768	0.2919
Leishmania major	cathepsin L-like protease	0.0281	0.3768	0.5
Toxoplasma gondii	cathepsin CPL	0.0281	0.3768	0.5
Plasmodium vivax	vivapain-2	0.0281	0.3768	1
Leishmania major	cathepsin L-like protease	0.0281	0.3768	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0281	0.3768	1
Plasmodium vivax	vivapain-2	0.0281	0.3768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0281	0.3768	1
Entamoeba histolytica	cysteine protease, putative	0.0281	0.3768	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0281	0.3768	1
Brugia malayi	Cathepsin L-like precursor	0.0281	0.3768	0.3768
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Brugia malayi	cathepsin L-like precursor	0.0188	0.1199	0.1199
Leishmania major	cathepsin L-like protease	0.0281	0.3768	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0281	0.3768	1
Leishmania major	cathepsin L-like protease	0.0281	0.3768	0.5
Echinococcus multilocularis	cathepsin L cysteine protease	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0281	0.3768	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0188	0.1199	0.1199
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Leishmania major	cathepsin L-like protease	0.0281	0.3768	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1
Onchocerca volvulus		0.0281	0.3768	1
Leishmania major	cathepsin L-like protease	0.0281	0.3768	0.5
Echinococcus granulosus	cathepsin l1	0.0281	0.3768	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0281	0.3768	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0281	0.3768	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0281	0.3768	1
Leishmania major	cathepsin L-like protease	0.0281	0.3768	0.5
Loa Loa (eye worm)	hypothetical protein	0.0507	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0188	0.1199	0.3182
Entamoeba histolytica	cysteine proteinase, putative	0.0281	0.3768	1
Echinococcus granulosus	cathepsin l1	0.0188	0.1199	0.3182
Loa Loa (eye worm)	fibroinase	0.0281	0.3768	0.2919
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0281	0.3768	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0281	0.3768	1
Onchocerca volvulus		0.0281	0.3768	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0281	0.3768	1
Brugia malayi	Cathepsin L-like precursor	0.0281	0.3768	0.3768
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0281	0.3768	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5.97 uM	In vitro cytotoxicity against L1210 mouse leukemia tumor cell line.	ChEMBL.	No reference
IC50 (functional)	= 5.97 uM	In vitro cytotoxicity against L1210 mouse leukemia tumor cell line.	ChEMBL.	No reference
IC50 (functional)	= 11.23 uM	In vitro cytotoxicity against A172 human tumor cell lines.	ChEMBL.	No reference
IC50 (functional)	= 11.23 uM	In vitro cytotoxicity against A172 human tumor cell lines.	ChEMBL.	No reference
IC50 (functional)	= 22.48 uM	In vitro cytotoxicity against CAOV-3 human tumor cell line.	ChEMBL.	No reference
IC50 (functional)	= 23.42 uM	In vitro cytotoxicity against DLD-1 human tumor cell lines.	ChEMBL.	No reference
IC50 (functional)	= 23.42 uM	In vitro cytotoxicity against DLD-1 human tumor cell lines.	ChEMBL.	No reference
IC50 (functional)	= 72.29 uM	In vitro cytotoxicity against KATO-III human tumor cell line.	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23
Homo sapiens	ChEMBL23

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.

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Detailed information for compound 285278