TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 275.775 | Formula: C12H22ClN3O2
H donors: 1 H acceptors: 1 LogP: 3.09 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(OC[n+]1ccn(c1/C=N/O)C)CC.[Cl-]
InChi: 1S/C12H21N3O2.ClH/c1-4-6-11(5-2)17-10-15-8-7-14(3)12(15)9-13-16;/h7-9,11H,4-6,10H2,1-3H3;1H
InChiKey: UQTDVBKOSSSDQO-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
Brugia malayi	cathepsin F-like cysteine proteinase	0.0135	0.0663	0.0663
Trypanosoma cruzi	cysteine peptidase, putative	0.0428	0.5321	0.568
Schistosoma mansoni	cathepsin F (C01 family)	0.0428	0.5321	0.5321
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0682	0.9368	0.9368
Leishmania major	cysteine peptidase A (CPA)	0.0428	0.5321	1
Echinococcus granulosus	gamma secretase subunit aph 1	0.0722	1	1
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.0292	0.3164	0.3164
Loa Loa (eye worm)	cysteine protease	0.0428	0.5321	0.5321
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0292	0.3164	0.5946
Trypanosoma cruzi	cruzipain precursor, putative	0.0135	0.0663	0.0708
Entamoeba histolytica	cysteine proteinase, putative	0.0229	0.2157	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0229	0.2157	0.2303
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0276	0.2897	0.3093
Onchocerca volvulus		0.0428	0.5321	1
Toxoplasma gondii	cathepsin B	0.0276	0.2897	0.5445
Trypanosoma cruzi	cysteine peptidase, putative	0.0428	0.5321	0.568
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0428	0.5321	0.5321
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0229	0.2157	0.2303
Leishmania major	cathepsin L-like protease	0.0428	0.5321	1
Entamoeba histolytica	cysteine proteinase, putative	0.0428	0.5321	1
Giardia lamblia	Cathepsin B precursor	0.0276	0.2897	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0428	0.5321	1
Echinococcus granulosus	cathepsin l1	0.0292	0.3164	0.3164
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0428	0.5321	1
Schistosoma mansoni	cathepsin s	0.0135	0.0663	0.0663
Echinococcus granulosus	cathepsin L cysteine protease	0.0229	0.2157	0.2157
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0229	0.2157	0.2157
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0276	0.2897	0.234
Plasmodium vivax	vivapain-2	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0682	0.9368	0.9368
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0682	0.9368	0.9368
Trypanosoma cruzi	cysteine peptidase, putative	0.0229	0.2157	0.2303
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0428	0.5321	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0428	0.5321	0.568
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Leishmania major	cathepsin L-like protease	0.0428	0.5321	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0428	0.5321	0.5321
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0428	0.5321	0.5321
Brugia malayi	cathepsin B-like cysteine proteinase	0.0682	0.9368	0.9368
Plasmodium vivax	vivapain-1	0.0229	0.2157	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0428	0.5321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Onchocerca volvulus		0.0428	0.5321	1
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0428	0.5321	0.5321
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0229	0.2157	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0663	0.0663
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0428	0.5321	1
Brugia malayi	Papain family cysteine protease containing protein	0.0229	0.2157	0.2157
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0229	0.2157	0.2157
Loa Loa (eye worm)	hypothetical protein	0.0682	0.9368	0.9368
Onchocerca volvulus	Cathepsin L homolog	0.0428	0.5321	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0428	0.5321	1
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0428	0.5321	0.5321
Leishmania major	cathepsin L-like protease	0.0428	0.5321	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0682	0.9368	1
Loa Loa (eye worm)	fibroinase	0.0428	0.5321	0.5321
Brugia malayi	Papain family cysteine protease containing protein	0.0229	0.2157	0.2157
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0229	0.2157	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0428	0.5321	1
Giardia lamblia	Cathepsin B precursor	0.0276	0.2897	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0276	0.2897	0.5445
Onchocerca volvulus	Cathepsin L homolog	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Onchocerca volvulus		0.0428	0.5321	1
Trypanosoma brucei	Aph-1 protein, putative	0.0281	0.2985	0.2616
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0428	0.5321	1
Echinococcus multilocularis	cathepsin b	0.0682	0.9368	0.9368
Brugia malayi	Cathepsin L-like precursor	0.0428	0.5321	0.5321
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Brugia malayi	Cathepsin L-like precursor	0.0292	0.3164	0.3164
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Entamoeba histolytica	cysteine protease, putative	0.0428	0.5321	1
Leishmania major	cathepsin L-like protease	0.0428	0.5321	1
Echinococcus granulosus	cysteine protease	0.0229	0.2157	0.2157
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Echinococcus multilocularis	cathepsin L	0.0229	0.2157	0.2157
Leishmania major	cathepsin L-like protease	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0428	0.5321	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0428	0.5321	0.568
Plasmodium vivax	vivapain-3	0.0229	0.2157	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0428	0.5321	0.5321
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0229	0.2157	0.2157
Trypanosoma cruzi	cysteine proteinase, putative	0.0229	0.2157	0.2303
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Brugia malayi	Cathepsin L-like precursor	0.0428	0.5321	0.5321
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0722	1	1
Trypanosoma cruzi	Aph-1 protein, putative	0.0281	0.2985	0.3186
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0682	0.9368	0.9368
Brugia malayi	Cathepsin L-like precursor	0.0428	0.5321	0.5321
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0276	0.2897	0.2897
Echinococcus multilocularis	cathepsin b	0.0682	0.9368	0.9368
Entamoeba histolytica	cysteine proteinase, putative	0.0229	0.2157	0.4054
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0722	1	1
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0722	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0428	0.5321	0.5321
Trypanosoma cruzi	cysteine peptidase, putative	0.0428	0.5321	0.568
Trypanosoma cruzi	cysteine peptidase, putative	0.0135	0.0663	0.0708
Trypanosoma cruzi	Aph-1 protein, putative	0.0281	0.2985	0.3186
Echinococcus multilocularis	cysteine protease	0.0428	0.5321	0.5321
Onchocerca volvulus		0.0428	0.5321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Echinococcus granulosus	cathepsin b	0.0682	0.9368	0.9368
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0229	0.2157	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Entamoeba histolytica	cysteine proteinase, putative	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0428	0.5321	1
Echinococcus multilocularis	cysteine protease	0.0428	0.5321	0.5321
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Onchocerca volvulus		0.0428	0.5321	1
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0135	0.0663	0.0663
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0428	0.5321	1
Toxoplasma gondii	cathepsin CPL	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Onchocerca volvulus	Cathepsin F homolog	0.0428	0.5321	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Giardia lamblia	Cathepsin B precursor	0.0276	0.2897	1
Leishmania major	cathepsin L-like protease	0.0428	0.5321	1
Trypanosoma cruzi	cysteine protease, putative	0.0229	0.2157	0.2303
Entamoeba histolytica	cysteine proteinase 2	0.0229	0.2157	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0292	0.3164	0.3164
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0292	0.3164	0.5946
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0428	0.5321	1
Loa Loa (eye worm)	hypothetical protein	0.0428	0.5321	0.5321
Loa Loa (eye worm)	cathepsin B	0.0276	0.2897	0.2897
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Plasmodium vivax	unspecified product	0.0229	0.2157	0.4054
Onchocerca volvulus		0.0428	0.5321	1
Plasmodium vivax	unspecified product	0.0135	0.0663	0.1247
Brugia malayi	Papain family cysteine protease containing protein	0.0428	0.5321	0.5321
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0663	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0292	0.3164	0.3164
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0292	0.3164	0.3164
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0135	0.0663	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0292	0.3164	0.3164
Onchocerca volvulus		0.0292	0.3164	0.5946
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0428	0.5321	1
Plasmodium vivax	vivapain-2	0.0428	0.5321	1
Loa Loa (eye worm)	ctsf protein	0.0428	0.5321	0.5321
Schistosoma mansoni	cathepsin F (C01 family)	0.0428	0.5321	0.5321
Brugia malayi	cathepsin L-like precursor	0.0292	0.3164	0.3164
Echinococcus granulosus	cathepsin L	0.0229	0.2157	0.2157
Entamoeba histolytica	cysteine proteinase 1, putative	0.0229	0.2157	0.4054
Onchocerca volvulus		0.0428	0.5321	1
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Echinococcus granulosus	cathepsin b	0.0682	0.9368	0.9368
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Echinococcus granulosus	cathepsin l1	0.0428	0.5321	0.5321
Entamoeba histolytica	cysteine protease, putative	0.0229	0.2157	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Entamoeba histolytica	cysteine proteinase, putative	0.0292	0.3164	0.5946
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0229	0.2157	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0428	0.5321	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0428	0.5321	1
Leishmania major	cathepsin L-like protease	0.0428	0.5321	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0428	0.5321	0.5321
Entamoeba histolytica	cysteine proteinase, putative	0.0229	0.2157	0.4054
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0292	0.3164	0.3377
Echinococcus multilocularis	cathepsin L cysteine protease	0.0428	0.5321	0.5321
Brugia malayi	Cathepsin L-like precursor	0.0292	0.3164	0.3164
Leishmania major	cathepsin L-like protease	0.0428	0.5321	1
Brugia malayi	Cathepsin L-like precursor	0.0428	0.5321	0.5321
Brugia malayi	Cathepsin L-like precursor	0.0428	0.5321	0.5321
Brugia malayi	Cathepsin L-like precursor	0.0135	0.0663	0.0663
Loa Loa (eye worm)	hypothetical protein	0.0135	0.0663	0.0663

Activities

Activity type	Activity value	Assay description	Source	Reference
LD50 (functional)	= 0.321 mM kg-1	Tested in mouse for significant protection against the lethal effects of 2xLD50 of soman without atropine.	ChEMBL.	2913310
LD50 (functional)	= 0.321 mM kg-1	Tested in mouse for significant protection against the lethal effects of 2xLD50 of soman without atropine.	ChEMBL.	2913310
logD (ADMET)	= -0.86	Partition coefficient (logD7.6)	ChEMBL.	2913310
pKa	= 7.97	Dissociation constant (pKa) (in 0.1 M phosphate buffer)	ChEMBL.	2913310
Survivors (functional)	= 0	Number of surviving mice after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/8 LD50 of 2-PAM.	ChEMBL.	2913310
Survivors (functional)	= 0	Number of surviving mice after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/16 LD50 of 2-PAM.	ChEMBL.	2913310
Survivors (functional)	= 3	Number of surviving mice after the administration of compound and 11.2 mg/kg of atropine sulfate and 1/4 LD50 of 2-PAM.	ChEMBL.	2913310

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: CHEMBL358950

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 254232