TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 293.342 | Formula: C13H15N3O3S
H donors: 2 H acceptors: 4 LogP: 1.52 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)CCSc1nnc(o1)c1ccc(cc1)O
InChi: 1S/C13H15N3O3S/c1-2-14-11(18)7-8-20-13-16-15-12(19-13)9-3-5-10(17)6-4-9/h3-6,17H,2,7-8H2,1H3,(H,14,18)
InChiKey: YCEMVARQJHXOFH-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

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470

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
Brugia malayi	cathepsin F-like cysteine proteinase	0.0047	0.0139	0.0139
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0105	0.2212	0.2521
Onchocerca volvulus		0.0152	0.3924	0.4471
Trypanosoma cruzi	cysteine peptidase, putative	0.0047	0.0139	0.0139
Trypanosoma cruzi	cysteine peptidase, putative	0.0152	0.3924	0.3924
Echinococcus multilocularis	cysteine protease	0.0152	0.3924	0.3924
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0123	0.2886	0.2886
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Brugia malayi	Papain family cysteine protease containing protein	0.0152	0.3924	0.3924
Leishmania major	cathepsin L-like protease	0.0152	0.3924	1
Onchocerca volvulus		0.0105	0.2212	0.2521
Trypanosoma cruzi	cruzipain precursor, putative	0.0152	0.3924	0.3924
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0047	0.0139	0.0139
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Onchocerca volvulus		0.0152	0.3924	0.4471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Echinococcus granulosus	cathepsin l1	0.0105	0.2212	0.2212
Leishmania major	cathepsin L-like protease	0.0152	0.3924	1
Entamoeba histolytica	cysteine proteinase, putative	0.0105	0.2212	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0139	0.0139
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Leishmania major	cathepsin L-like protease	0.0152	0.3924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.3924	0.4471
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0105	0.2212	0.2212
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2212	0.2212
Trypanosoma cruzi	cysteine proteinase, putative	0.0083	0.1413	0.1413
Onchocerca volvulus	Cathepsin F homolog	0.0152	0.3924	0.4471
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0105	0.2212	0.2521
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2212	0.2212
Trypanosoma cruzi	cysteine peptidase, putative	0.0152	0.3924	0.3924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Giardia lamblia	Cathepsin B precursor	0.0123	0.2886	0.5
Echinococcus granulosus	cathepsin L cysteine protease	0.0083	0.1413	0.1413
Plasmodium vivax	vivapain-1	0.0083	0.1413	0.3601
Schistosoma mansoni	cathepsin F (C01 family)	0.0105	0.2212	0.2212
Brugia malayi	Cathepsin L-like precursor	0.0152	0.3924	0.3924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Brugia malayi	Papain family cysteine protease containing protein	0.0083	0.1413	0.1413
Schistosoma mansoni	cathepsin F (C01 family)	0.0152	0.3924	0.3924
Trypanosoma cruzi	cysteine proteinase, putative	0.0083	0.1413	0.1413
Loa Loa (eye worm)	hypothetical protein	0.0105	0.2212	0.2212
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0152	0.3924	0.3924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Echinococcus multilocularis	cysteine protease	0.0152	0.3924	0.3924
Onchocerca volvulus	Cathepsin L homolog	0.0152	0.3924	0.4471
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0152	0.3924	0.3924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.1413	0.161
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0123	0.2886	0.3289
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Entamoeba histolytica	cysteine proteinase, putative	0.0152	0.3924	1
Onchocerca volvulus		0.0286	0.8775	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.8476	1
Leishmania major	cathepsin L-like protease	0.0152	0.3924	1
Leishmania major	cathepsin L-like protease	0.0152	0.3924	1
Onchocerca volvulus		0.0152	0.3924	0.4471
Echinococcus multilocularis	cathepsin L cysteine protease	0.0152	0.3924	0.3924
Giardia lamblia	Cathepsin B precursor	0.0123	0.2886	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0083	0.1413	0.161
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Toxoplasma gondii	cathepsin B	0.0123	0.2886	0.7356
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.7519	0.7519
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0047	0.0139	0.0139
Trypanosoma cruzi	cruzipain precursor, putative	0.0047	0.0139	0.0139
Trypanosoma cruzi	cysteine peptidase, putative	0.0152	0.3924	0.3924
Trypanosoma cruzi	cysteine protease, putative	0.0083	0.1413	0.1413
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.3924	0.4471
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.1413	0.3601
Echinococcus granulosus	cysteine protease	0.0083	0.1413	0.1413
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.3924	0.4471
Leishmania major	cathepsin L-like protease	0.0152	0.3924	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0105	0.2212	0.2212
Giardia lamblia	Cathepsin B precursor	0.0123	0.2886	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.3924	0.4471
Plasmodium vivax	unspecified product	0.0047	0.0139	0.0354
Trypanosoma cruzi	cysteine peptidase, putative	0.0152	0.3924	0.3924
Brugia malayi	Cathepsin L-like precursor	0.0152	0.3924	0.3924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0139	0.0139
Leishmania major	cathepsin L-like protease	0.0152	0.3924	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0152	0.3924	0.3924
Toxoplasma gondii	cathepsin CPL	0.0152	0.3924	1
Loa Loa (eye worm)	hypothetical protein	0.0152	0.3924	0.3924
Trypanosoma cruzi	cysteine peptidase, putative	0.0083	0.1413	0.1413
Plasmodium vivax	unspecified product	0.0083	0.1413	0.3601
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Echinococcus multilocularis	cathepsin L	0.0083	0.1413	0.1413
Loa Loa (eye worm)	cysteine protease	0.0152	0.3924	0.3924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0152	0.3924	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0152	0.3924	0.3924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.3924	0.4471
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0123	0.2886	0.7356
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.3924	0.4471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Brugia malayi	Cathepsin L-like precursor	0.0152	0.3924	0.3924
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0152	0.3924	0.3924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Plasmodium vivax	vivapain-3	0.0083	0.1413	0.3601
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0152	0.3924	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0083	0.1413	0.1413
Entamoeba histolytica	cysteine protease, putative	0.0152	0.3924	1
Plasmodium vivax	vivapain-2	0.0152	0.3924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.3924	0.4471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0123	0.2886	0.2886
Schistosoma mansoni	cathepsin s	0.0047	0.0139	0.0139
Loa Loa (eye worm)	cathepsin B	0.0123	0.2886	0.2886
Onchocerca volvulus	Cathepsin L homolog	0.0152	0.3924	0.4471
Onchocerca volvulus		0.0152	0.3924	0.4471
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0152	0.3924	0.3924
Onchocerca volvulus		0.0152	0.3924	0.4471
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0083	0.1413	0.1413
Echinococcus granulosus	cathepsin l1	0.0152	0.3924	0.3924
Onchocerca volvulus		0.0152	0.3924	0.4471
Leishmania major	cysteine peptidase A (CPA)	0.0152	0.3924	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0083	0.1413	0.1413
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0123	0.2886	0.7356
Onchocerca volvulus		0.0152	0.3924	0.4471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0152	0.3924	0.4471
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.3924	0.4471
Brugia malayi	Cathepsin L-like precursor	0.0105	0.2212	0.2212
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0152	0.3924	0.3924
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0083	0.1413	0.3601
Brugia malayi	Cathepsin L-like precursor	0.0047	0.0139	0.0139
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Plasmodium vivax	vivapain-2	0.0152	0.3924	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0152	0.3924	1
Loa Loa (eye worm)	fibroinase	0.0152	0.3924	0.3924
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0083	0.1413	0.1413
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0152	0.3924	0.4471
Brugia malayi	Cathepsin L-like precursor	0.0152	0.3924	0.3924
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0152	0.3924	0.4471
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0139	0.0139
Echinococcus multilocularis	cathepsin L cysteine protease	0.0152	0.3924	0.3924
Brugia malayi	Cathepsin L-like precursor	0.0152	0.3924	0.3924
Brugia malayi	Cathepsin L-like precursor	0.0105	0.2212	0.2212
Echinococcus granulosus	cathepsin L	0.0083	0.1413	0.1413
Leishmania major	cathepsin L-like protease	0.0152	0.3924	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0152	0.3924	0.4471
Brugia malayi	Papain family cysteine protease containing protein	0.0083	0.1413	0.1413
Loa Loa (eye worm)	ctsf protein	0.0152	0.3924	0.3924
Brugia malayi	Cathepsin L-like precursor	0.0152	0.3924	0.3924
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.8775	1
Brugia malayi	cathepsin L-like precursor	0.0105	0.2212	0.2212
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0152	0.3924	1
Entamoeba histolytica	cysteine proteinase, putative	0.0152	0.3924	1
Brugia malayi	Pre-SET motif family protein	0.0251	0.7519	0.7519

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference

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: CHEMBL1564899

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 1404479