TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.991 | Formula: C16H34ClN5O3S
H donors: 5 H acceptors: 3 LogP: -0.71 Rotable bonds: 19
Rule of 5 violations (Lipinski): 1
SMILES: NCCCCNCCCNC(=O)CSCCNC(=O)CCNC(=O)C.Cl
InChi: 1S/C16H33N5O3S.ClH/c1-14(22)19-10-5-15(23)21-11-12-25-13-16(24)20-9-4-8-18-7-3-2-6-17;/h18H,2-13,17H2,1H3,(H,19,22)(H,20,24)(H,21,23);1H
InChiKey: SJTHMCNALXDRCP-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
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135995	0.237324	0.855025
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.00952175	0.0851434	0.0851434
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135995	0.237324	1
Loa Loa (eye worm)	hypothetical protein	0.00926367	0.0755121	0.219052
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Giardia lamblia	Cathepsin B precursor	0.00774503	0.0188378	0.5
Loa Loa (eye worm)	fibroinase	0.0135995	0.237324	0.844469
Onchocerca volvulus		0.0135995	0.237324	1
Brugia malayi	Cathepsin L-like precursor	0.0135995	0.237324	0.855025
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Brugia malayi	Cathepsin L-like precursor	0.0135995	0.237324	0.855025
Brugia malayi	Cathepsin L-like precursor	0.00926367	0.0755121	0.272053
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Onchocerca volvulus	Cathepsin L homolog	0.0135995	0.237324	1
Brugia malayi	Cathepsin L-like precursor	0.0135995	0.237324	0.855025
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135995	0.237324	0.855025
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.00774503	0.0188378	0.0678683
Loa Loa (eye worm)	hypothetical protein	0.0146778	0.277564	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0146778	0.277564	0.277564
Echinococcus multilocularis	cathepsin b	0.0146778	0.277564	1
Entamoeba histolytica	cysteine protease, putative	0.0135995	0.237324	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0135995	0.237324	0.855025
Schistosoma mansoni	amine GPCR	0.0340361	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Brugia malayi	Cathepsin L-like precursor	0.00926367	0.0755121	0.272053
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0135995	0.237324	0.855025
Giardia lamblia	Cathepsin B precursor	0.00774503	0.0188378	0.5
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0135995	0.237324	0.844469
Entamoeba histolytica	cysteine proteinase, putative	0.00926367	0.0755121	0.318182
Onchocerca volvulus		0.0135995	0.237324	1
Leishmania major	cathepsin L-like protease	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Leishmania major	cathepsin L-like protease	0.0135995	0.237324	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.00952175	0.0851434	0.306753
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135995	0.237324	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0135995	0.237324	0.855025
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.00926367	0.0755121	0.272053
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Onchocerca volvulus		0.0135995	0.237324	1
Onchocerca volvulus		0.0135995	0.237324	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0135995	0.237324	0.855025
Schistosoma mansoni	cathepsin F (C01 family)	0.0135995	0.237324	0.237324
Onchocerca volvulus		0.0135995	0.237324	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0135995	0.237324	0.237324
Trypanosoma brucei	cysteine peptidase C (CPC)	0.00774503	0.0188378	0.0793758
Plasmodium vivax	vivapain-2	0.0135995	0.237324	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0135995	0.237324	0.855025
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0135995	0.237324	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.00926367	0.0755121	0.272053
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00926367	0.0755121	0.318182
Leishmania major	cathepsin L-like protease	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135995	0.237324	1
Plasmodium vivax	vivapain-2	0.0135995	0.237324	1
Loa Loa (eye worm)	hypothetical protein	0.00926367	0.0755121	0.219052
Leishmania major	cathepsin L-like protease	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135995	0.237324	1
Leishmania major	cathepsin L-like protease	0.0135995	0.237324	1
Brugia malayi	Cathepsin L-like precursor	0.0135995	0.237324	0.855025
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0146778	0.277564	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Brugia malayi	Papain family cysteine protease containing protein	0.0135995	0.237324	0.855025
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135995	0.237324	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135995	0.237324	0.855025
Trypanosoma cruzi	cysteine peptidase, putative	0.0135995	0.237324	0.855025
Onchocerca volvulus	Cathepsin F homolog	0.0135995	0.237324	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0135995	0.237324	1
Onchocerca volvulus	Cathepsin L homolog	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Echinococcus multilocularis	serotonin receptor	0.00952175	0.0851434	0.306753
Leishmania major	cathepsin L-like protease	0.0135995	0.237324	1
Leishmania major	cathepsin L-like protease	0.0135995	0.237324	1
Loa Loa (eye worm)	hypothetical protein	0.00952175	0.0851434	0.256278
Echinococcus granulosus	cathepsin l1	0.0135995	0.237324	0.855025
Echinococcus granulosus	cathepsin b	0.0146778	0.277564	1
Loa Loa (eye worm)	cysteine protease	0.0135995	0.237324	0.844469
Brugia malayi	Cathepsin L-like precursor	0.0135995	0.237324	0.855025
Echinococcus granulosus	cathepsin b	0.0146778	0.277564	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0146778	0.277564	0.277564
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0146778	0.277564	0.277564
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0135995	0.237324	0.844469
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135995	0.237324	1
Onchocerca volvulus		0.0135995	0.237324	1
Brugia malayi	cathepsin L-like precursor	0.00926367	0.0755121	0.272053
Leishmania major	cysteine peptidase A (CPA)	0.0135995	0.237324	1
Brugia malayi	Cathepsin L-like precursor	0.0135995	0.237324	0.855025
Echinococcus multilocularis	cysteine protease	0.0135995	0.237324	0.855025
Loa Loa (eye worm)	hypothetical protein	0.0135995	0.237324	0.844469
Toxoplasma gondii	cathepsin CPL	0.0135995	0.237324	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Echinococcus multilocularis	cathepsin b	0.0146778	0.277564	1
Echinococcus multilocularis	cysteine protease	0.0135995	0.237324	0.855025
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135995	0.237324	1
Loa Loa (eye worm)	ctsf protein	0.0135995	0.237324	0.844469
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.00774503	0.0188378	0.0188378
Entamoeba histolytica	cysteine proteinase, putative	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135995	0.237324	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00926367	0.0755121	0.0755121
Onchocerca volvulus		0.0135995	0.237324	1
Giardia lamblia	Cathepsin B precursor	0.00774503	0.0188378	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0135995	0.237324	1
Echinococcus granulosus	cathepsin l1	0.00926367	0.0755121	0.272053
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0146778	0.277564	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.00774503	0.0188378	0.0793758
Trypanosoma cruzi	cruzipain precursor, putative	0.0135995	0.237324	0.855025
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00926367	0.0755121	0.318182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Echinococcus multilocularis	serotonin receptor	0.00952175	0.0851434	0.306753
Loa Loa (eye worm)	hypothetical protein	0.00952175	0.0851434	0.256278
Leishmania major	cathepsin L-like protease	0.0135995	0.237324	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135995	0.237324	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0146778	0.277564	0.277564
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135995	0.237324	1
Loa Loa (eye worm)	hypothetical protein	0.00926367	0.0755121	0.219052
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135995	0.237324	0.855025

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 11.54 uM	Antikinetoplastid activity against Trypanosoma brucei gambiense assessed as parasite growth inhibition	ChEMBL.	25499437
IC50 (functional)	> 100 uM	Antikinetoplastid activity against Leishmania donovani LV9 axenic amastigotes in mouse RAW264.7 cells assessed as viability measured 24 hrs by SYBR green assay	ChEMBL.	25499437

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma brucei	ChEMBL23	25499437
Trypanosoma brucei gambiense		25499437

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: CHEMBL3356837

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 942382