TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.798 | Formula: C18H17ClN3O5-
H donors: 0 H acceptors: 4 LogP: 2.44 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=c1n(CCN2CCOCC2)c(=O)c2c3c1cccc3cc(c2)[N+](=O)[O-].[Cl-]
InChi: 1S/C18H17N3O5.ClH/c22-17-14-3-1-2-12-10-13(21(24)25)11-15(16(12)14)18(23)20(17)5-4-19-6-8-26-9-7-19;/h1-3,10-11H,4-9H2;1H/p-1
InChiKey: BQEJTBVWIDNBPM-UHFFFAOYSA-M

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
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0227	0.1053	0.1053
Echinococcus granulosus	cathepsin l1	0.0227	0.1053	0.1053
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Echinococcus granulosus	cathepsin b	0.1038	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0227	0.1053	1
Loa Loa (eye worm)	hypothetical protein	0.1038	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.1053	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.1053	0.4054
Echinococcus granulosus	cathepsin l1	0.0162	0.0335	0.0335
Echinococcus multilocularis	cathepsin b	0.1038	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0227	0.1053	0.0743
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.1053	0.4054
Leishmania major	cathepsin L-like protease	0.0322	0.2106	0.6823
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0227	0.1053	0.1053
Entamoeba histolytica	cysteine proteinase, putative	0.0162	0.0335	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0367	0.2597	1
Onchocerca volvulus		0.0227	0.1053	1
Brugia malayi	Cathepsin L-like precursor	0.0227	0.1053	0.1053
Plasmodium vivax	vivapain-2	0.0227	0.1053	1
Brugia malayi	Papain family cysteine protease containing protein	0.0227	0.1053	0.1053
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.1053	0.4054
Loa Loa (eye worm)	cysteine protease	0.0227	0.1053	0.0743
Entamoeba histolytica	cysteine proteinase, putative	0.0227	0.1053	1
Loa Loa (eye worm)	hypothetical protein	0.0227	0.1053	0.0743
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0162	0.0335	0.0335
Onchocerca volvulus		0.0227	0.1053	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.1053	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0162	0.0335	0.129
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0227	0.1053	0.4054
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0367	0.2597	0.2597
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0162	0.0335	0.129
Loa Loa (eye worm)	fibroinase	0.0227	0.1053	0.0743
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0227	0.1053	1
Onchocerca volvulus		0.0227	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Onchocerca volvulus	Cathepsin L homolog	0.0227	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.0162	0.0335	0.0335
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.1053	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1038	1	1
Entamoeba histolytica	cysteine protease, putative	0.0227	0.1053	1
Leishmania major	cathepsin L-like protease	0.0322	0.2106	0.6823
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0367	0.2597	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0367	0.2597	0.2597
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0162	0.0335	0.0335
Brugia malayi	Cathepsin L-like precursor	0.0162	0.0335	0.0335
Onchocerca volvulus		0.0227	0.1053	1
Onchocerca volvulus	Cathepsin L homolog	0.0227	0.1053	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0227	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0322	0.2106	0.2106
Trypanosoma cruzi	major cysteine proteinase, putative	0.0162	0.0336	0.0336
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0227	0.1053	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0227	0.1053	0.1053
Onchocerca volvulus		0.0227	0.1053	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Giardia lamblia	Cathepsin B precursor	0.0367	0.2597	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.1053	0.4054
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0367	0.2597	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.1053	0.4054
Echinococcus multilocularis	cysteine protease	0.0227	0.1053	0.1053
Brugia malayi	Cathepsin L-like precursor	0.0227	0.1053	0.1053
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1038	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1038	1	1
Onchocerca volvulus		0.0227	0.1053	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0322	0.2106	0.2106
Schistosoma mansoni	cathepsin F (C01 family)	0.0227	0.1053	0.1053
Echinococcus multilocularis	cathepsin L cysteine protease	0.0227	0.1053	0.1053
Echinococcus multilocularis	cysteine protease	0.0227	0.1053	0.1053
Brugia malayi	Cathepsin L-like precursor	0.0227	0.1053	0.1053
Entamoeba histolytica	cysteine proteinase, putative	0.0227	0.1053	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0322	0.2106	0.2106
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Trypanosoma cruzi	cruzipain precursor, putative	0.0322	0.2106	0.2106
Onchocerca volvulus		0.0227	0.1053	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Giardia lamblia	Cathepsin B precursor	0.0367	0.2597	0.5
Giardia lamblia	Cathepsin B precursor	0.0367	0.2597	0.5
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0257	0.1389	0.1389
Schistosoma mansoni	cathepsin F (C01 family)	0.0227	0.1053	0.1053
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Loa Loa (eye worm)	cathepsin B	0.0367	0.2597	0.234
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1038	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0227	0.1053	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0227	0.1053	0.1053
Plasmodium vivax	vivapain-2	0.0227	0.1053	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0227	0.1053	1
Echinococcus multilocularis	cathepsin b	0.1038	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0227	0.1053	0.1053
Echinococcus multilocularis	cathepsin L cysteine protease	0.0227	0.1053	0.1053
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Toxoplasma gondii	cathepsin B	0.0367	0.2597	1
Brugia malayi	Cathepsin L-like precursor	0.0227	0.1053	0.1053
Brugia malayi	Cathepsin L-like precursor	0.0227	0.1053	0.1053
Echinococcus granulosus	cathepsin b	0.1038	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0322	0.2106	0.8111
Brugia malayi	cathepsin L-like precursor	0.0162	0.0335	0.0335
Loa Loa (eye worm)	ctsf protein	0.0227	0.1053	0.0743
Leishmania major	cathepsin L-like protease	0.0322	0.2106	0.6823
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0227	0.1053	0.0743
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0227	0.1053	0.4054
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1038	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0227	0.1053	0.1053

Activities

Activity type	Activity value	Assay description	Source	Reference
Cytotoxic concentration (functional)	0 M	Compound was tested for cytotoxic activity against L1210 leukemia in vitro; IA means inactive	ChEMBL.	4032424
T/C (functional)	= 105	Inhibitory activity in vivo against P388 leukemia cells in mice at a dose of 50 mg/kg upon intraperitoneal administration	ChEMBL.	4032424
T/C (functional)	= 183	Inhibitory activity in vivo against P388 leukemia cells in mice at a dose of 100 mg/kg upon intraperitoneal administration	ChEMBL.	4032424

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: 124009

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 22635