TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 240.302 | Formula: C11H20N4O2
H donors: 4 H acceptors: 1 LogP: 0.24 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: OCC1(CCC1)CNC1=CC(OC)NC(=N1)N
InChi: 1S/C11H20N4O2/c1-17-9-5-8(14-10(12)15-9)13-6-11(7-16)3-2-4-11/h5,9,13,16H,2-4,6-7H2,1H3,(H3,12,14,15)
InChiKey: GUQBMCCAWGEYSX-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0135	0.0105	0.736
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Trypanosoma cruzi	cysteine peptidase, putative	0.0135	0.0105	0.736
Plasmodium vivax	vivapain-2	0.0135	0.0105	0.0105
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Leishmania major	cathepsin L-like protease	0.0135	0.0105	0.5
Echinococcus multilocularis	cysteine protease	0.0135	0.0105	0.736
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.3813	0.6179	1
Brugia malayi	cathepsin L-like precursor	0.0091	0.0033	0.2342
Echinococcus granulosus	cathepsin l1	0.0135	0.0105	0.736
Brugia malayi	Cathepsin L-like precursor	0.0135	0.0105	0.736
Echinococcus multilocularis	cathepsin b	0.0157	0.0142	1
Brugia malayi	Papain family cysteine protease containing protein	0.0135	0.0105	0.736
Onchocerca volvulus		0.0135	0.0105	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0105	0.6552
Entamoeba histolytica	cysteine proteinase, putative	0.0135	0.0105	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0157	0.0142	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.0105	0.0169
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.0105	0.0169
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135	0.0105	0.736
Brugia malayi	Cathepsin L-like precursor	0.0135	0.0105	0.736
Echinococcus multilocularis	cathepsin b	0.0157	0.0142	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0091	0.0033	0.2342
Schistosoma mansoni	cathepsin F (C01 family)	0.0135	0.0105	0.0105
Echinococcus granulosus	cathepsin b	0.0157	0.0142	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0157	0.0142	0.0142
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0091	0.0033	0.2342
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0135	0.0105	0.0105
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0135	0.0105	0.6552
Onchocerca volvulus		0.0135	0.0105	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0091	0.0033	0.0054
Brugia malayi	Cathepsin L-like precursor	0.0135	0.0105	0.736
Brugia malayi	Cathepsin L-like precursor	0.0091	0.0033	0.2342
Onchocerca volvulus		0.0135	0.0105	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Toxoplasma gondii	cathepsin CPC1	0.6127	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0135	0.0105	0.736
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Echinococcus multilocularis	cysteine protease	0.0135	0.0105	0.736
Trypanosoma cruzi	cruzipain precursor, putative	0.0135	0.0105	0.736
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.6127	1	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.6127	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135	0.0105	0.0169
Onchocerca volvulus		0.0135	0.0105	1
Onchocerca volvulus		0.0135	0.0105	1
Echinococcus granulosus	cathepsin l1	0.0091	0.0033	0.2342
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.6127	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Leishmania major	cathepsin L-like protease	0.0135	0.0105	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0135	0.0105	0.0105
Leishmania major	cathepsin L-like protease	0.0135	0.0105	0.5
Leishmania major	cysteine peptidase A (CPA)	0.0135	0.0105	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.6127	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0135	0.0105	1
Leishmania major	cathepsin L-like protease	0.0135	0.0105	0.5
Onchocerca volvulus		0.0135	0.0105	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0157	0.0142	0.0142
Onchocerca volvulus	Cathepsin F homolog	0.0135	0.0105	1
Entamoeba histolytica	cysteine proteinase, putative	0.0091	0.0033	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.2342	0.375	0.375
Brugia malayi	Cathepsin L-like precursor	0.0091	0.0033	0.2342
Leishmania major	cathepsin L-like protease	0.0135	0.0105	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Entamoeba histolytica	cysteine protease, putative	0.0135	0.0105	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Echinococcus granulosus	cathepsin b	0.0157	0.0142	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.0105	0.0169
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Loa Loa (eye worm)	fibroinase	0.0135	0.0105	0.6552
Schistosoma mansoni	cathepsin F (C01 family)	0.0091	0.0033	0.0033
Trypanosoma cruzi	cysteine peptidase, putative	0.0135	0.0105	0.736
Trypanosoma cruzi	cysteine peptidase, putative	0.0135	0.0105	0.736
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.0105	0.0169
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135	0.0105	0.0169
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135	0.0105	0.736
Leishmania major	cathepsin L-like protease	0.0135	0.0105	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.2342	0.375	0.375
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Plasmodium vivax	vivapain-2	0.0135	0.0105	0.0105
Loa Loa (eye worm)	cysteine protease	0.0135	0.0105	0.6552
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.0105	0.0169
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135	0.0105	0.736
Brugia malayi	Cathepsin L-like precursor	0.0135	0.0105	0.736
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Toxoplasma gondii	cathepsin CPC2	0.2342	0.375	0.3684
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0157	0.0142	0.0142
Brugia malayi	Cathepsin L-like precursor	0.0135	0.0105	0.736
Loa Loa (eye worm)	ctsf protein	0.0135	0.0105	0.6552
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0135	0.0105	0.0105
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Onchocerca volvulus	Cathepsin L homolog	0.0135	0.0105	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0157	0.0142	0.0142
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0135	0.0105	0.6552
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.0105	0.0169
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.0105	0.0169
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.6127	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Brugia malayi	cathepsin B-like cysteine proteinase	0.0157	0.0142	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135	0.0105	0.736
Onchocerca volvulus		0.0135	0.0105	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0135	0.0105	0.0105
Onchocerca volvulus	Cathepsin L homolog	0.0135	0.0105	1
Leishmania major	cathepsin L-like protease	0.0135	0.0105	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135	0.0105	0.0169
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.0105	0.0169
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Brugia malayi	Cathepsin L-like precursor	0.0135	0.0105	0.736
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0091	0.0033	0.0054
Trypanosoma cruzi	cysteine peptidase, putative	0.0135	0.0105	0.736
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0142	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.6127	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135	0.0105	0.0169
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135	0.0105	1
Leishmania major	cathepsin L-like protease	0.0135	0.0105	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.605	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	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

ChEMBL: CHEMBL1973422

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 1609753