TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 295.786 | Formula: C10H18ClN3O3S
H donors: 1 H acceptors: 3 LogP: 0.96 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C/c1n(CCCS(=O)(=O)C)cc[n+]1CC.[Cl-]
InChi: 1S/C10H17N3O3S.ClH/c1-3-12-6-7-13(10(12)9-11-14)5-4-8-17(2,15)16;/h6-7,9H,3-5,8H2,1-2H3;1H
InChiKey: NEMIXBKYPJEZQI-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	eukaryotic initiation factor 4A	0.0347	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.313	0.2893
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0347	1	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0347	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.2908	0.2904
Plasmodium vivax	RNA helicase-1, putative	0.0347	1	1
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0031	0.0298	0.0298
Schistosoma mansoni	glutamate receptor AMPA	0.0026	0.0145	0.014
Schistosoma mansoni	glutamate receptor kainate	0.0026	0.0145	0.014
Schistosoma mansoni	glutamate receptor kainate	0.0026	0.0145	0.014
Onchocerca volvulus		0.0032	0.0334	0.0329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Schistosoma mansoni	glutamate receptor AMPA	0.0026	0.0145	0.014
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0032	0.0334	0.0329
Echinococcus granulosus	cathepsin l1	0.0022	0.0005	0.0005
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0032	0.0334	0.0329
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0167	0.4451	0.4448
Brugia malayi	Glutamate receptor 1 precursor	0.0026	0.0145	0.014
Loa Loa (eye worm)	hypothetical protein	0.0167	0.4451	0.4448
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.0334	0.0329
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0347	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Echinococcus multilocularis	glutamate receptor 2	0.0026	0.0145	0.0145
Loa Loa (eye worm)	hypothetical protein	0.0167	0.4451	0.4448
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Schistosoma mansoni	ATP-binding cassette transporter	0.0026	0.0145	0.014
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.0334	0.0329
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0347	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0032	0.0334	0.0329
Schistosoma mansoni	glutamate receptor kainate	0.0026	0.0145	0.014
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0167	0.4451	0.4448
Schistosoma mansoni	hypothetical protein	0.0165	0.4405	0.4402
Brugia malayi	Cathepsin L-like precursor	0.0032	0.0334	0.0329
Leishmania major	cathepsin L-like protease	0.0124	0.313	0.2893
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0347	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0347	1	1
Echinococcus multilocularis	cysteine protease	0.0032	0.0334	0.0334
Echinococcus granulosus	cathepsin l1	0.0032	0.0334	0.0334
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Leishmania major	eukaryotic initiation factor 4a, putative	0.0347	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0032	0.0334	0.0329
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0026	0.0145	0.0145
Leishmania major	cathepsin L-like protease	0.0124	0.313	0.2893
Onchocerca volvulus		0.0032	0.0334	0.0329
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0026	0.0145	0.0145
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0167	0.4451	0.4451
Onchocerca volvulus		0.0032	0.0334	0.0329
Onchocerca volvulus		0.0032	0.0334	0.0329
Schistosoma mansoni	inhibitor of apoptosis protein	0.0167	0.4451	0.4448
Onchocerca volvulus	Cathepsin L homolog	0.0032	0.0334	0.0329
Mycobacterium ulcerans	glutamine-binding lipoprotein GlnH	0.0025	0.0104	0.5
Echinococcus granulosus	inhibitor of apoptosis protein	0.0167	0.4451	0.4451
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.313	0.2893
Brugia malayi	Cathepsin L-like precursor	0.0032	0.0334	0.0329
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0347	1	1
Loa Loa (eye worm)	hypothetical protein	0.0347	1	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0035	0.0402	0.0402
Onchocerca volvulus		0.0032	0.0334	0.0329
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.0334	0.0329
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0113	0.2801	0.2553
Loa Loa (eye worm)	glutamate receptor 2	0.0026	0.0145	0.014
Entamoeba histolytica	cysteine proteinase, putative	0.0032	0.0334	0.0329
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0347	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Echinococcus multilocularis	geminin	0.0165	0.4405	0.4405
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0334	0.0329
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0031	0.0298	0.0298
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0025	0.0104	0.5
Echinococcus granulosus	geminin	0.0165	0.4405	0.4405
Onchocerca volvulus	Cathepsin F homolog	0.0032	0.0334	0.0329
Treponema pallidum	ATP-dependent RNA helicase	0.0347	1	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0347	1	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0031	0.0298	0.0298
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.2908	0.2904
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.0334	0.0329
Onchocerca volvulus	Cathepsin L homolog	0.0032	0.0334	0.0329
Schistosoma mansoni	hypothetical protein	0.0165	0.4405	0.4402
Brugia malayi	Cathepsin L-like precursor	0.0032	0.0334	0.0329
Echinococcus multilocularis	cathepsin L cysteine protease	0.0032	0.0334	0.0334
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0032	0.0334	0.0334
Onchocerca volvulus		0.0032	0.0334	0.0329
Loa Loa (eye worm)	fibroinase	0.0032	0.0334	0.0329
Echinococcus granulosus	nmda type glutamate receptor	0.0035	0.0402	0.0402
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0167	0.4451	0.4448
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0347	1	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0031	0.0298	0.0298
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0347	1	1
Onchocerca volvulus		0.0032	0.0334	0.0329
Trypanosoma cruzi	major cysteine proteinase, putative	0.0097	0.2319	0.2053
Echinococcus granulosus	glutamate receptor 2	0.0031	0.0298	0.0298
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0032	0.0334	0.0334
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0031	0.0298	0.0298
Loa Loa (eye worm)	ctsf protein	0.0032	0.0334	0.0329
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0347	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0032	0.0334	0.0334
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.313	0.2893
Brugia malayi	Cathepsin L-like precursor	0.0032	0.0334	0.0329
Trypanosoma cruzi	cruzipain precursor, putative	0.0124	0.313	0.2893
Schistosoma mansoni	glutamate receptor NMDA	0.0026	0.0145	0.014
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0347	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.0334	0.0329
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0035	0.0402	0.0402
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Leishmania major	eukaryotic initiation factor 4a, putative	0.0347	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.0334	0.0329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Loa Loa (eye worm)	cysteine protease	0.0032	0.0334	0.0329
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0032	0.0334	0.0334
Schistosoma mansoni	glutamate receptor NMDA	0.0031	0.0298	0.0294
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.0334	0.0329
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0031	0.0298	0.0298
Brugia malayi	Glutamate receptor 2 precursor	0.0026	0.0145	0.014
Entamoeba histolytica	cysteine proteinase, putative	0.0032	0.0334	0.0329
Echinococcus multilocularis	glutamate receptor 2	0.0031	0.0298	0.0298
Echinococcus multilocularis	cysteine protease	0.0032	0.0334	0.0334
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0347	1	1
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0167	0.4451	0.4451
Schistosoma mansoni	cathepsin F (C01 family)	0.0032	0.0334	0.0329
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0347	1	0.5
Loa Loa (eye worm)	glutamate receptor 1	0.0026	0.0145	0.014
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0032	0.0334	0.0329
Onchocerca volvulus	Deterin homolog	0.0167	0.4451	0.4448
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0347	1	1
Brugia malayi	MH2 domain containing protein	0.0116	0.2908	0.2904
Onchocerca volvulus		0.0167	0.4451	0.4448
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.0334	0.0329
Chlamydia trachomatis	glutamine binding protein	0.0025	0.0104	0.5
Leishmania major	cathepsin L-like protease	0.0124	0.313	0.2893
Schistosoma mansoni	hypothetical protein	0.0167	0.4451	0.4448
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0347	1	1
Brugia malayi	Cathepsin L-like precursor	0.0032	0.0334	0.0329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0031	0.0298	0.0298
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0032	0.0334	0.0334
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0032	0.0334	0.0329
Entamoeba histolytica	cysteine protease, putative	0.0032	0.0334	0.0329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0032	0.0334	0.0329
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0167	0.4451	0.4451
Schistosoma mansoni	cathepsin F (C01 family)	0.0032	0.0334	0.0329
Brugia malayi	Cathepsin L-like precursor	0.0032	0.0334	0.0329
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0031	0.0298	0.0298

Activities

Activity type	Activity value	Assay description	Source	Reference
LD50 (ADMET)	= 1.35 mM kg-1	LD50 value was determined intra-muscularly in mouse	ChEMBL.	2016712
LD50 (ADMET)	= 1.35 mM kg-1	LD50 value was determined intra-muscularly in mouse	ChEMBL.	2016712
logD (ADMET)	= -2.6	Partition coefficient (logD7.4)	ChEMBL.	2016712
No. of survivors (functional)	= 4	Antidotal activity measured in mice exposed to soman; activity expressed as the no. of survivors at 24 h out of population of 10 mice exposed intramuscularly at a dose 1/16 of 2LD50 of the compound	ChEMBL.	2016712
No. of survivors (functional)	= 10	antidotal activity measured in mice exposed to soman; activity expressed as the no. of survivors at 24 h out of population of 10 mice exposed intramuscularly at the dose 1/4 of 2LD50 of the compound	ChEMBL.	2016712
No. of survivors (functional)	= 0	Antidotal activity was measured against soman in mice and activity expressed as the no. of survivors noted at 24 h out of population of 10 mice (exposed intramuscularly at the dose 1/64 of 2LD50)	ChEMBL.	2016712
No. of survivors (functional)	= 4	Antidotal activity measured in mice exposed to soman; activity expressed as the no. of survivors at 24 h out of population of 10 mice exposed intramuscularly at a dose 1/16 of 2LD50 of the compound	ChEMBL.	2016712
No. of survivors (functional)	= 10	antidotal activity measured in mice exposed to soman; activity expressed as the no. of survivors at 24 h out of population of 10 mice exposed intramuscularly at the dose 1/4 of 2LD50 of the compound	ChEMBL.	2016712

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: CHEMBL286276

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 38775