TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 330.428 | Formula: C15H14N4OS2
H donors: 0 H acceptors: 2 LogP: 3.51 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N=C1SC(=Cc2ccc(cc2)N(C)C)C(=O)N1c1nccs1
InChi: 1S/C15H14N4OS2/c1-18(2)11-5-3-10(4-6-11)9-12-13(20)19(14(16)22-12)15-17-7-8-21-15/h3-9,16H,1-2H3
InChiKey: WNCXQEROKFAAEA-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
Leishmania major	cathepsin L-like protease	0.0151345	1	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0127334	0.781152	0.781152
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0151345	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.00485106	0.0627271	0.0627271
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.00777507	0.329233	0.329233
Entamoeba histolytica	cysteine protease, putative	0.0151345	1	1
Giardia lamblia	Cathepsin B precursor	0.00777507	0.329233	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0151345	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0143725	0.930551	0.930551
Loa Loa (eye worm)	hypothetical protein	0.00485106	0.0627271	0.0627271
Entamoeba histolytica	cysteine proteinase, putative	0.0102834	0.557856	0.318182
Onchocerca volvulus		0.0151345	1	1
Loa Loa (eye worm)	cathepsin B	0.00777507	0.329233	0.329233
Loa Loa (eye worm)	hypothetical protein	0.0143725	0.930551	0.930551
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0151345	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Echinococcus granulosus	cathepsin b	0.0143725	0.930551	0.930551
Loa Loa (eye worm)	hypothetical protein	0.0102834	0.557856	0.557856
Plasmodium vivax	unspecified product	0.00801961	0.351522	0.308122
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0151345	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0127334	0.781152	0.781152
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Brugia malayi	Cathepsin L-like precursor	0.0151345	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0151345	1	1
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0127334	0.781152	0.781152
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.00801961	0.351522	0.308122
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.00801961	0.351522	0.351522
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Loa Loa (eye worm)	hypothetical protein	0.0102834	0.557856	0.557856
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.00801961	0.351522	0.308122
Trypanosoma cruzi	cruzipain precursor, putative	0.0151345	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0116809	0.685225	0.530723
Echinococcus multilocularis	cathepsin L cysteine protease	0.0151345	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.00801961	0.351522	0.351522
Trypanosoma cruzi	cysteine peptidase, putative	0.00801961	0.351522	0.308122
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0151345	1	1
Echinococcus multilocularis	cysteine protease	0.0151345	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0116809	0.685225	0.530723
Echinococcus granulosus	cathepsin l1	0.0102834	0.557856	0.557856
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0102834	0.557856	0.340837
Loa Loa (eye worm)	hypothetical protein	0.0109284	0.616642	0.616642
Brugia malayi	cathepsin B-like cysteine proteinase	0.0143725	0.930551	0.930551
Onchocerca volvulus	Cathepsin L homolog	0.0151345	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0151345	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0151345	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0151345	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0151345	1	1
Brugia malayi	Cathepsin L-like precursor	0.0102834	0.557856	0.557856
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0140388	0.900131	0.900131
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Loa Loa (eye worm)	hypothetical protein	0.0151345	1	1
Leishmania major	cathepsin L-like protease	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0151345	1	1
Loa Loa (eye worm)	fibroinase	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0151345	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.00801961	0.351522	0.308122
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Onchocerca volvulus		0.0151345	1	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0127334	0.781152	0.781152
Leishmania major	cathepsin L-like protease	0.0151345	1	1
Onchocerca volvulus		0.0151345	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0140388	0.900131	0.900131
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0102834	0.557856	0.557856
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Echinococcus granulosus	cathepsin L	0.00801961	0.351522	0.351522
Loa Loa (eye worm)	hypothetical protein	0.00485106	0.0627271	0.0627271
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.00777507	0.329233	0.284342
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0143725	0.930551	0.930551
Plasmodium vivax	vivapain-2	0.0151345	1	1
Brugia malayi	Cathepsin L-like precursor	0.0151345	1	1
Brugia malayi	Cathepsin L-like precursor	0.0151345	1	1
Giardia lamblia	Cathepsin B precursor	0.00777507	0.329233	0.5
Giardia lamblia	Cathepsin B precursor	0.00777507	0.329233	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Leishmania major	cathepsin L-like protease	0.0151345	1	1
Echinococcus granulosus	cathepsin l1	0.0151345	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0143725	0.930551	0.925903
Brugia malayi	cathepsin L-like precursor	0.0102834	0.557856	0.557856
Onchocerca volvulus		0.0151345	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0151345	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00801961	0.351522	0.0332279
Plasmodium vivax	vivapain-1	0.00801961	0.351522	0.308122
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0151345	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0151345	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0143725	0.930551	0.930551
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0151345	1	1
Brugia malayi	Cathepsin L-like precursor	0.00485106	0.0627271	0.0627271
Leishmania major	cathepsin L-like protease	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0151345	1	1
Schistosoma mansoni	cathepsin s	0.00485106	0.0627271	0.0627271
Leishmania major	cathepsin L-like protease	0.0151345	1	1
Loa Loa (eye worm)	hypothetical protein	0.00485106	0.0627271	0.0627271
Onchocerca volvulus	Cathepsin L homolog	0.0151345	1	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.00485106	0.0627271	0.0627271
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.00801961	0.351522	0.351522
Brugia malayi	Papain family cysteine protease containing protein	0.00801961	0.351522	0.351522
Leishmania major	cathepsin L-like protease	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0151345	1	1
Leishmania major	cathepsin L-like protease	0.0151345	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0102834	0.557856	0.528265
Onchocerca volvulus		0.0151345	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0151345	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0151345	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0143725	0.930551	0.930551
Echinococcus granulosus	cysteine protease	0.00801961	0.351522	0.351522
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0151345	1	1
Echinococcus multilocularis	cathepsin b	0.0143725	0.930551	0.930551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Echinococcus multilocularis	cathepsin b	0.0143725	0.930551	0.930551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Onchocerca volvulus		0.0151345	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00801961	0.351522	0.0332279
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Loa Loa (eye worm)	ctsf protein	0.0151345	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Toxoplasma gondii	cathepsin CPL	0.0151345	1	1
Plasmodium vivax	vivapain-2	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0151345	1	1
Trypanosoma cruzi	cysteine protease, putative	0.00801961	0.351522	0.308122
Trypanosoma cruzi	cysteine peptidase, putative	0.0151345	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.00801961	0.351522	0.351522
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0151345	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0151345	1	1
Echinococcus multilocularis	cathepsin L	0.00801961	0.351522	0.351522
Schistosoma mansoni	cathepsin F (C01 family)	0.0102834	0.557856	0.557856
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00801961	0.351522	0.0332279
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.00801961	0.351522	0.351522
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0151345	1	1
Brugia malayi	Cathepsin L-like precursor	0.0151345	1	1
Echinococcus granulosus	cathepsin b	0.0143725	0.930551	0.930551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0102834	0.557856	0.340837
Onchocerca volvulus		0.0151345	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0151345	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0151345	1	1
Brugia malayi	Cathepsin L-like precursor	0.0151345	1	1
Loa Loa (eye worm)	cysteine protease	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Echinococcus multilocularis	cysteine protease	0.0151345	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0151345	1	1
Brugia malayi	Cathepsin L-like precursor	0.0102834	0.557856	0.557856
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0151345	1	1
Loa Loa (eye worm)	hypothetical protein	0.0102834	0.557856	0.557856
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.00485106	0.0627271	0.0627271
Plasmodium vivax	vivapain-3	0.00801961	0.351522	0.308122
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0151345	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00801961	0.351522	0.0332279
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0151345	1	1
Brugia malayi	Cathepsin L-like precursor	0.0151345	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50	> 100 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 1.829 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 5.05 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
Inhibition (functional)	= 2 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 3.25 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 4.86 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 5.28 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 38 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 50 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 97 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 10.07	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 2 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 38 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 50 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 97 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.34	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.46142 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL581749
Search by GSK

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 591365