TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.496 | Formula: C20H16N4O3S2
H donors: 1 H acceptors: 2 LogP: 3.9 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(ccc1O)/C=C/1\C(=O)N=c2n(C1=N)c(SCc1ccccc1)ns2
InChi: 1S/C20H16N4O3S2/c1-27-16-10-13(7-8-15(16)25)9-14-17(21)24-19(22-18(14)26)29-23-20(24)28-11-12-5-3-2-4-6-12/h2-10,21,25H,11H2,1H3/b14-9-,21-17?
InChiKey: RIIJILFPHBZRSL-PBGDOYKQSA-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
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.1244	0.1244
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0041	0.5073	0.5073
Giardia lamblia	DINP protein human, muc B family	0.0041	0.5073	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0041	0.5073	0.5073
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Leishmania major	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.1244	0.1244
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Echinococcus multilocularis	dna polymerase eta	0.0068	1	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0041	0.5073	0.5073
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.1244	1
Schistosoma mansoni	ap endonuclease	0.002	0.1244	0.1244
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Toxoplasma gondii	exonuclease III APE	0.002	0.1244	0.2565
Echinococcus granulosus	dna polymerase eta	0.0068	1	1
Schistosoma mansoni	ap endonuclease	0.002	0.1244	0.1244
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.5073	0.5073
Echinococcus multilocularis	dna polymerase kappa	0.0041	0.5073	0.5073
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.2755	0.2755
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0041	0.5073	1
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.5073	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.1244	0.1244
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.1244	0.2453
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0041	0.5073	0.5073
Trypanosoma cruzi	DNA polymerase eta, putative	0.004	0.4851	0.4851
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0041	0.5073	0.5073
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.1244	0.1244
Trypanosoma brucei	unspecified product	0.0041	0.5073	0.5073
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.1244	0.1244
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.1244	0.1244
Trypanosoma brucei	unspecified product	0.0028	0.2755	0.2755
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Trypanosoma cruzi	DNA polymerase eta, putative	0.0068	1	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.1244	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.1244	0.2453
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.004	0.4851	1
Leishmania major	DNA polymerase eta, putative	0.0068	1	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0041	0.5073	0.5073
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0041	0.5073	1
Trypanosoma brucei	unspecified product	0.0028	0.2755	0.2755
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.2755	0.2755
Leishmania major	DNA polymerase eta, putative	0.004	0.4851	0.4851
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.1244	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0041	0.5073	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.5073	0.5073
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.1244	0.2453
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.5073	0.5073
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.1244	0.1244
Echinococcus granulosus	dna polymerase kappa	0.0041	0.5073	0.5073
Trypanosoma brucei	DNA polymerase eta, putative	0.0068	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0041	0.5073	1
Schistosoma mansoni	DNA polymerase eta	0.0068	1	1
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.1244	0.1244
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.5073	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0041	0.5073	0.5073
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.1244	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.0041	0.5073	1
Loa Loa (eye worm)	hypothetical protein	0.0068	1	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.1244	0.2453
Trypanosoma brucei	DNA polymerase kappa, putative	0.0028	0.2755	0.2755
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.5073	0.5073

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 27.7 uM	Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)	ChEMBL.	18358718
IC50 (binding)	= 27.7 uM	Inhibition of human PRL3 expressed in Escherichia coli BL21 (DE3)	ChEMBL.	18358718

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

No external resources registered for this compound

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 507313