TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 395.91 | Formula: C15H16ClN6OS2-
H donors: 3 H acceptors: 3 LogP: 3.66 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: NC(=Nc1scc(n1)C(=O)Nc1sc2c(n1)c(ccc2)C(C)C)N.[Cl-]
InChi: 1S/C15H16N6OS2.ClH/c1-7(2)8-4-3-5-10-11(8)19-15(24-10)20-12(22)9-6-23-14(18-9)21-13(16)17;/h3-7H,1-2H3,(H,19,20,22)(H4,16,17,18,21);1H/p-1
InChiKey: QXOJJIZXNBALTG-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
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0065	0.0645	0.1016
Leishmania major	cysteine peptidase A (CPA)	0.0119	0.1992	0.0438
Onchocerca volvulus	Cathepsin L homolog	0.0119	0.1992	1
Entamoeba histolytica	cysteine proteinase, putative	0.0119	0.1992	1
Leishmania major	cathepsin L-like protease	0.0119	0.1992	0.0438
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.1992	1
Onchocerca volvulus		0.0119	0.1992	1
Brugia malayi	Cathepsin L-like precursor	0.0119	0.1992	0.1962
Brugia malayi	Niemann-Pick C1 protein precursor	0.0096	0.1403	0.1371
Loa Loa (eye worm)	ctsf protein	0.0119	0.1992	0.1962
Brugia malayi	acetyltransferase, GNAT family protein	0.014	0.2507	0.2479
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.014	0.2507	0.2479
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0294	0.6356	0.6342
Onchocerca volvulus		0.0119	0.1992	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0111	0.1777	0.1877
Brugia malayi	cathepsin B-like cysteine proteinase	0.0294	0.6356	0.6342
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0111	0.1777	0.2796
Giardia lamblia	Cathepsin B precursor	0.0111	0.1777	0.5
Leishmania major	cathepsin L-like protease	0.0119	0.1992	0.0438
Echinococcus granulosus	cathepsin b	0.0294	0.6356	0.6342
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0119	0.1992	0.1962
Brugia malayi	Cathepsin L-like precursor	0.0119	0.1992	0.1962
Echinococcus multilocularis	cathepsin L cysteine protease	0.0119	0.1992	0.1962
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0294	0.6356	1
Onchocerca volvulus		0.0119	0.1992	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.1992	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.1992	0.1962
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Echinococcus multilocularis	cathepsin b	0.0294	0.6356	0.6342
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0096	0.1403	0.5629
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0111	0.1777	0.8902
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.0038	0.0001
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0119	0.1992	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0137	0.2431	0.2402
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Loa Loa (eye worm)	cathepsin B	0.0111	0.1777	0.1747
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Entamoeba histolytica	cysteine proteinase, putative	0.0119	0.1992	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0122	0.0192
Brugia malayi	Papain family cysteine protease containing protein	0.0065	0.0645	0.0611
Echinococcus granulosus	cathepsin L cysteine protease	0.0065	0.0645	0.0611
Brugia malayi	Cathepsin L-like precursor	0.0083	0.1074	0.1041
Loa Loa (eye worm)	hypothetical protein	0.044	1	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1074	0.1041
Loa Loa (eye worm)	hypothetical protein	0.044	1	1
Brugia malayi	Cathepsin L-like precursor	0.0119	0.1992	0.1962
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0122	0.0085
Echinococcus granulosus	cathepsin l1	0.0083	0.1074	0.1041
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.014	0.2507	0.3944
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1403	0.1371
Echinococcus granulosus	cathepsin b	0.0294	0.6356	0.6342
Schistosoma mansoni	cathepsin F (C01 family)	0.0083	0.1074	0.169
Leishmania major	cathepsin L-like protease	0.0119	0.1992	0.0438
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.1992	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0119	0.1992	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0111	0.1777	0.1877
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0122	0.0192
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0294	0.6356	1
Echinococcus granulosus	muscleblind protein	0.044	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Echinococcus multilocularis	muscleblind protein 1	0.044	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.1074	0.5304
Onchocerca volvulus		0.0119	0.1992	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0119	0.1992	0.1962
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.1992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Plasmodium vivax	vivapain-2	0.0119	0.1992	1
Loa Loa (eye worm)	acetyltransferase	0.014	0.2507	0.2479
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0182	0.0146
Echinococcus multilocularis	cathepsin b	0.0294	0.6356	0.6342
Brugia malayi	Papain family cysteine protease containing protein	0.0065	0.0645	0.0611
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0122	0.0192
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.1992	1
Giardia lamblia	Cathepsin B precursor	0.0111	0.1777	0.5
Onchocerca volvulus	Cathepsin F homolog	0.0119	0.1992	1
Entamoeba histolytica	cysteine protease, putative	0.0119	0.1992	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Toxoplasma gondii	cathepsin B	0.0111	0.1777	0.8901
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1074	0.1041
Loa Loa (eye worm)	cysteine protease	0.0119	0.1992	0.1962
Entamoeba histolytica	cysteine proteinase, putative	0.0083	0.1074	0.3182
Echinococcus granulosus	cathepsin L	0.0065	0.0645	0.0611
Onchocerca volvulus		0.0119	0.1992	1
Schistosoma mansoni	patched 1	0.0041	0.0037	0.0058
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0119	0.1992	0.1962
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0119	0.1992	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0119	0.1992	0.1962
Echinococcus granulosus	Niemann Pick C1 protein	0.0096	0.1403	0.1371
Onchocerca volvulus	Cathepsin L homolog	0.0119	0.1992	1
Toxoplasma gondii	cathepsin CPL	0.0119	0.1992	1
Brugia malayi	cathepsin L-like precursor	0.0083	0.1074	0.1041
Echinococcus multilocularis	expressed conserved protein	0.009	0.1258	0.1226
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0268	0.0232
Brugia malayi	Cathepsin L-like precursor	0.0119	0.1992	0.1962
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0065	0.0645	0.1016
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0122	0.0085
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0041	0.0038	0.0006
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0122	0.0085
Trypanosoma cruzi	cruzipain precursor, putative	0.0307	0.6674	1
Loa Loa (eye worm)	fibroinase	0.0119	0.1992	0.1962
Brugia malayi	Cathepsin L-like precursor	0.0083	0.1074	0.1041
Trypanosoma cruzi	cysteine peptidase, putative	0.0307	0.6674	1
Echinococcus granulosus	cysteine protease	0.0065	0.0645	0.0611
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.027	0.5756	0.8477
Trypanosoma cruzi	major cysteine proteinase, putative	0.0216	0.441	0.6244
Schistosoma mansoni	cathepsin F (C01 family)	0.0119	0.1992	0.3134
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0119	0.1992	0.1962
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.1992	1
Leishmania major	cathepsin L-like protease	0.0119	0.1992	0.0438
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0122	0.0085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0137	0.2431	0.2402
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Brugia malayi	Cathepsin L-like precursor	0.0119	0.1992	0.1962
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0065	0.0645	0.3112
Trypanosoma cruzi	cysteine peptidase, putative	0.0307	0.6674	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0119	0.1992	0.1962
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0119	0.1992	0.1962
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0294	0.6356	1
Giardia lamblia	Cathepsin B precursor	0.0111	0.1777	0.5
Echinococcus multilocularis	cathepsin L	0.0065	0.0645	0.0611
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Plasmodium vivax	unspecified product	0.0065	0.0645	0.3108
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.1992	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.144	0.2266
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0065	0.0645	0.3112
Echinococcus multilocularis	muscleblind protein	0.044	1	1
Echinococcus granulosus	expressed conserved protein	0.009	0.1258	0.1226
Leishmania major	cathepsin L-like protease	0.0307	0.6674	1
Leishmania major	cathepsin L-like protease	0.0119	0.1992	0.0438
Trypanosoma cruzi	cysteine peptidase, putative	0.0307	0.6674	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0119	0.1992	0.2234
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0122	0.0085
Plasmodium vivax	vivapain-3	0.0065	0.0645	0.3108
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.1992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.1074	0.5304
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0119	0.1992	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0294	0.6356	0.9471
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Brugia malayi	Papain family cysteine protease containing protein	0.0119	0.1992	0.1962
Leishmania major	cathepsin L-like protease	0.0307	0.6674	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0041	0.0038	0.0006
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.0096	0.1403	0.1371
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0065	0.0645	0.1016
Echinococcus granulosus	cathepsin l1	0.0119	0.1992	0.1962
Plasmodium vivax	vivapain-1	0.0065	0.0645	0.3108
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0294	0.6356	1
Leishmania major	cathepsin L-like protease	0.0307	0.6674	1
Brugia malayi	Cathepsin L-like precursor	0.0119	0.1992	0.1962
Echinococcus multilocularis	cysteine protease	0.0119	0.1992	0.1962
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0307	0.6674	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0136	0.2409	0.2381
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0083	0.1074	0.1041
Loa Loa (eye worm)	hypothetical protein	0.0083	0.1074	0.1041
Onchocerca volvulus		0.0119	0.1992	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0119	0.1992	0.3134
Echinococcus multilocularis	cysteine protease	0.0119	0.1992	0.1962
Plasmodium vivax	vivapain-2	0.0119	0.1992	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0122	0.0085
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0119	0.1992	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0119	0.1992	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0119	0.1992	1
Onchocerca volvulus		0.0119	0.1992	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ILS (functional)	= 24	Compound injected intraperitoneally for 8 days and was tested for mean of increased life span in female BDF mice injected intravenously with 3LL Lewis Lung adenocarcinoma into lateral tail vein before 2 days	ChEMBL.	2066970

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: 193202

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 90002