TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 306.385 | Formula: C17H14N4S
H donors: 2 H acceptors: 2 LogP: 4 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: c1ccc(cc1)CNc1nnc(s1)c1cc2c([nH]1)cccc2
InChi: 1S/C17H14N4S/c1-2-6-12(7-3-1)11-18-17-21-20-16(22-17)15-10-13-8-4-5-9-14(13)19-15/h1-10,19H,11H2,(H,18,21)
InChiKey: FKCYJVAHFBBFAW-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
Entamoeba histolytica	cysteine protease, putative	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Brugia malayi	Cathepsin L-like precursor	0.0162	0.3402	0.2754
Onchocerca volvulus	Cathepsin L homolog	0.0239	0.8775	1
Loa Loa (eye worm)	cysteine protease	0.0239	0.8775	0.8775
Brugia malayi	Cathepsin L-like precursor	0.0239	0.8775	0.8654
Brugia malayi	Cathepsin L-like precursor	0.0239	0.8775	0.8654
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0239	0.8775	0.8654
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Onchocerca volvulus		0.0239	0.8775	1
Echinococcus multilocularis	cathepsin b	0.0257	1	1
Brugia malayi	Cathepsin L-like precursor	0.0239	0.8775	0.8654
Echinococcus granulosus	cathepsin l1	0.0162	0.3402	0.2754
Plasmodium vivax	vivapain-2	0.0239	0.8775	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0257	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0126	0.0895	0.0895
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0239	0.8775	0.8775
Trypanosoma cruzi	cysteine proteinase, putative	0.0126	0.0895	0.0895
Echinococcus granulosus	cathepsin b	0.0257	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0126	0.0895	0.0895
Brugia malayi	Cathepsin L-like precursor	0.0239	0.8775	0.8654
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0239	0.8775	1
Entamoeba histolytica	cysteine proteinase, putative	0.0162	0.3402	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0239	0.8775	0.8775
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0126	0.0895	0.0895
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0239	0.8775	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Giardia lamblia	Cathepsin B precursor	0.0114	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0239	0.8775	1
Echinococcus granulosus	cathepsin b	0.0257	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0239	0.8775	0.8654
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0126	0.0895	0.0895
Onchocerca volvulus	Cathepsin F homolog	0.0239	0.8775	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3402	0.3402
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0162	0.3402	0.3402
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0257	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0239	0.8775	1
Echinococcus granulosus	cathepsin l1	0.0239	0.8775	0.8654
Echinococcus multilocularis	cysteine protease	0.0239	0.8775	0.8654
Loa Loa (eye worm)	ctsf protein	0.0239	0.8775	0.8775
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0239	0.8775	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Brugia malayi	Cathepsin L-like precursor	0.0162	0.3402	0.2754
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0239	0.8775	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0162	0.3402	0.3402
Loa Loa (eye worm)	fibroinase	0.0239	0.8775	0.8775
Leishmania major	cathepsin L-like protease	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0239	0.8775	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0257	1	1
Leishmania major	cathepsin L-like protease	0.0239	0.8775	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0239	0.8775	0.8654
Trypanosoma cruzi	cysteine proteinase, putative	0.0126	0.0895	0.0895
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Leishmania major	cathepsin L-like protease	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0162	0.3402	0.3877
Trypanosoma cruzi	cysteine peptidase, putative	0.0126	0.0895	0.0895
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0239	0.8775	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0239	0.8775	0.8775
Leishmania major	cysteine peptidase A (CPA)	0.0239	0.8775	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3402	0.3402
Onchocerca volvulus		0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0239	0.8775	0.8775
Giardia lamblia	Cathepsin B precursor	0.0114	0	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0257	1	1
Onchocerca volvulus		0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0126	0.0895	0.102
Trypanosoma cruzi	cysteine peptidase, putative	0.0239	0.8775	0.8775
Entamoeba histolytica	cysteine proteinase, putative	0.0239	0.8775	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Echinococcus multilocularis	cathepsin b	0.0257	1	1
Plasmodium vivax	vivapain-2	0.0239	0.8775	1
Onchocerca volvulus		0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0126	0.0895	0.102
Onchocerca volvulus	Cathepsin L homolog	0.0239	0.8775	1
Brugia malayi	cathepsin L-like precursor	0.0162	0.3402	0.2754
Toxoplasma gondii	cathepsin CPL	0.0239	0.8775	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0162	0.3402	0.2754
Onchocerca volvulus		0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Brugia malayi	Cathepsin L-like precursor	0.0239	0.8775	0.8654
Leishmania major	cathepsin L-like protease	0.0239	0.8775	1
Brugia malayi	Papain family cysteine protease containing protein	0.0239	0.8775	0.8654
Entamoeba histolytica	cysteine proteinase, putative	0.0239	0.8775	1
Brugia malayi	Cathepsin L-like precursor	0.0239	0.8775	0.8654
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0126	0.0895	0.102
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0162	0.3402	0.3877
Leishmania major	cathepsin L-like protease	0.0239	0.8775	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Onchocerca volvulus		0.0239	0.8775	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0126	0.0895	0.0895
Echinococcus multilocularis	cathepsin L cysteine protease	0.0239	0.8775	0.8654
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0239	0.8775	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3402	0.3402
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0239	0.8775	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0239	0.8775	0.8775
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0239	0.8775	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0239	0.8775	0.8654
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0126	0.0895	0.102
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0239	0.8775	0.8654
Trypanosoma cruzi	cysteine peptidase, putative	0.0239	0.8775	0.8775
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0257	1	1
Loa Loa (eye worm)	hypothetical protein	0.0257	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0239	0.8775	0.8775
Leishmania major	cathepsin L-like protease	0.0239	0.8775	1
Leishmania major	cathepsin L-like protease	0.0239	0.8775	1
Onchocerca volvulus		0.0239	0.8775	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0239	0.8775	1
Leishmania major	cathepsin L-like protease	0.0239	0.8775	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0239	0.8775	0.8775
Giardia lamblia	Cathepsin B precursor	0.0114	0	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0239	0.8775	0.8775
Echinococcus multilocularis	cysteine protease	0.0239	0.8775	0.8654
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0239	0.8775	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 9.92 uM	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	ChEMBL.	22818039
IC50 (functional)	= 53.75 uM	Cytotoxicity against human DU145 cells after 48 hrs by MTT assay	ChEMBL.	22818039

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22818039

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: CHEMBL2064090

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 1654616