TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.437 | Formula: C18H17N7O4S
H donors: 2 H acceptors: 7 LogP: 2.84 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1n1nnnc1SCC(=O)Nc1oc(c2c1c(O)nnc2C)C
InChi: 1S/C18H17N7O4S/c1-9-14-10(2)29-17(15(14)16(27)21-20-9)19-13(26)8-30-18-22-23-24-25(18)11-6-4-5-7-12(11)28-3/h4-7H,8H2,1-3H3,(H,19,26)(H,21,27)
InChiKey: RTYJLHUWGZTGCD-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
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
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
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	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
Onchocerca volvulus		0.0191	0.086	0.3599
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.086	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0191	0.086	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0138	0.0274	0.0274
Plasmodium vivax	vivapain-2	0.0191	0.086	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, putative	0.0191	0.086	0.086
Loa Loa (eye worm)	hypothetical protein	0.0191	0.086	0.0603
Onchocerca volvulus		0.0191	0.086	0.3599
Mycobacterium ulcerans	hypothetical protein	0.013	0.0191	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.1522	0.1283
Onchocerca volvulus		0.0191	0.086	0.3599
Brugia malayi	cathepsin L-like precursor	0.0138	0.0274	0.0274
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.086	0.3201
Echinococcus multilocularis	cysteine protease	0.0191	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0138	0.0274	0.0274
Echinococcus multilocularis	cysteine protease	0.0191	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.086	0.3201
Onchocerca volvulus	Cathepsin L homolog	0.0191	0.086	0.3599
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.1904	0.7083
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0357	0.2688	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0357	0.2688	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0191	0.086	0.086
Trypanosoma cruzi	cruzipain precursor, putative	0.0191	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0191	0.086	0.086
Brugia malayi	Pre-SET motif family protein	0.0251	0.1522	0.1522
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0191	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0191	0.086	0.086
Giardia lamblia	Cathepsin B precursor	0.0357	0.2688	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0191	0.086	0.086
Onchocerca volvulus		0.0191	0.086	0.3599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Mycobacterium ulcerans	two component transcriptional regulator	0.013	0.0191	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0191	0.086	0.086
Toxoplasma gondii	cathepsin B	0.0357	0.2688	1
Brugia malayi	Cathepsin L-like precursor	0.0138	0.0274	0.0274
Echinococcus granulosus	cathepsin l1	0.0191	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0138	0.0274	0.3182
Loa Loa (eye worm)	cathepsin B	0.0357	0.2688	0.2482
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0357	0.2688	0.2688
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Mycobacterium tuberculosis	Probable transcriptional regulatory protein (LuxR-family)	0.013	0.0191	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0191	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0138	0.0274	0.1018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Mycobacterium tuberculosis	Probable transcriptional regulatory protein (probably LuxR/UhpA-family)	0.013	0.0191	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0191	0.086	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0191	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0191	0.086	0.086
Schistosoma mansoni	cathepsin F (C01 family)	0.0191	0.086	0.086
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0191	0.086	0.0603
Schistosoma mansoni	cathepsin F (C01 family)	0.0191	0.086	0.086
Loa Loa (eye worm)	fibroinase	0.0191	0.086	0.0603
Onchocerca volvulus		0.0286	0.1904	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0191	0.086	0.086
Entamoeba histolytica	cysteine proteinase, putative	0.0191	0.086	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0191	0.086	0.086
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0191	0.086	0.0603
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0138	0.0274	0.0274
Echinococcus multilocularis	cathepsin L cysteine protease	0.0191	0.086	0.086
Mycobacterium tuberculosis	Possible transcriptional regulatory protein	0.013	0.0191	0.5
Onchocerca volvulus	Cathepsin F homolog	0.0191	0.086	0.3599
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0357	0.2688	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0191	0.086	0.086
Giardia lamblia	Cathepsin B precursor	0.0357	0.2688	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Loa Loa (eye worm)	cysteine protease	0.0191	0.086	0.0603
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0357	0.2688	0.2688
Mycobacterium tuberculosis	Possible two component transcriptional regulatory protein (probably LuxR-family)	0.013	0.0191	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0138	0.0274	0.1018
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201
Mycobacterium ulcerans	putative regulatory protein	0.013	0.0191	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0191	0.086	0.3201
Mycobacterium leprae	PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN	0.013	0.0191	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0191	0.086	0.086
Entamoeba histolytica	cysteine protease, putative	0.0191	0.086	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0191	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Plasmodium vivax	vivapain-2	0.0191	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Mycobacterium tuberculosis	Probable transcriptional regulatory protein	0.013	0.0191	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0191	0.086	0.3201
Mycobacterium ulcerans	two component transcriptional regulatory protein DevR	0.013	0.0191	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0191	0.086	0.086
Onchocerca volvulus		0.0191	0.086	0.3599
Brugia malayi	Cathepsin L-like precursor	0.0191	0.086	0.086
Loa Loa (eye worm)	ctsf protein	0.0191	0.086	0.0603
Entamoeba histolytica	cysteine proteinase, putative	0.0191	0.086	1
Mycobacterium ulcerans	nitrate/nitrite response regulator protein NarL	0.013	0.0191	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0191	0.086	0.3201
Onchocerca volvulus		0.0191	0.086	0.3599
Onchocerca volvulus		0.0191	0.086	0.3599
Mycobacterium tuberculosis	Possible nitrate/nitrite response transcriptional regulatory protein NarL	0.013	0.0191	0.5
Brugia malayi	Cathepsin L-like precursor	0.0191	0.086	0.086
Onchocerca volvulus	Cathepsin L homolog	0.0191	0.086	0.3599
Schistosoma mansoni	cathepsin F (C01 family)	0.0138	0.0274	0.0274
Giardia lamblia	Cathepsin B precursor	0.0357	0.2688	0.5
Echinococcus granulosus	cathepsin l1	0.0138	0.0274	0.0274
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0191	0.086	0.3201

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 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)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	20.5962 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	95.2834 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1516312

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 1397110