TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 318.329 | Formula: C18H14N4O2
H donors: 0 H acceptors: 2 LogP: 1.57 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)[n+]([O-])c1c(n2C)nc(nc1=O)c1ccccc1
InChi: 1S/C18H14N4O2/c1-11-8-9-13-14(10-11)22(24)15-17(21(13)2)19-16(20-18(15)23)12-6-4-3-5-7-12/h3-10H,1-2H3
InChiKey: LMMVFHAFEXMOLU-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
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0716	0.2344
Schistosoma mansoni	hypothetical protein	0.0166	0.9365	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0114	0.0103
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0164	0.0146
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.6391	0.6385
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0164	0.0156
Echinococcus granulosus	geminin	0.0166	0.9365	1
Schistosoma mansoni	dishevelled	0.0009	0.0164	0.0175
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0164	0.0156
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0114	0.0121
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0057	0.2997	0.3187
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0716	0.5
Schistosoma mansoni	dep domain containing protein	0.0009	0.0164	0.0175
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.2997	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0716	0.0747
Schistosoma mansoni	dishevelled	0.0009	0.0164	0.0175
Brugia malayi	Smad1	0.0008	0.0114	0.0096
Brugia malayi	MH2 domain containing protein	0.0008	0.0114	0.0096
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0164	0.0146
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0164	0.0146
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0716	0.2344
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0177	1	1
Brugia malayi	hypothetical protein	0.0009	0.0164	0.0146
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0164	0.0146
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0114	0.0121
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0164	0.0175
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0114	0.0096
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0164	0.0175
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0057	0.2997	1
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0716	0.2344
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0114	0.0103
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0057	0.2997	0.3187
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0057	0.2997	1
Echinococcus multilocularis	Smad4	0.0008	0.0114	0.0103
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0114	0.0096
Echinococcus granulosus	Smad4	0.0008	0.0114	0.0103
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0057	0.2997	1
Echinococcus multilocularis	geminin	0.0166	0.9365	1
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0164	0.0156
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0716	0.5
Schistosoma mansoni	hypothetical protein	0.0166	0.9365	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0716	0.5
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0716	0.2344
Onchocerca volvulus		0.0009	0.0164	0.0146
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0164	0.0156
Schistosoma mansoni	ap endonuclease	0.0018	0.0716	0.0764
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0114	0.0103
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0716	0.0747
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0057	0.2997	1
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0164	0.0146
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0018	0.0019
Giardia lamblia	Rrm3p helicase	0.0057	0.2997	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0716	0.0699
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0114	0.0103
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0716	0.2344
Brugia malayi	MH2 domain containing protein	0.0115	0.6391	0.6385
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0164	0.0156
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0018	0.0019
Schistosoma mansoni	ras GTP exchange factor son of sevenless	0.0006	0.0018	0.0019
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0716	0.5
Schistosoma mansoni	Smad4	0.0008	0.0114	0.0121
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0057	0.2997	1
Brugia malayi	hypothetical protein	0.0009	0.0164	0.0146
Schistosoma mansoni	guanine-nucleotide-exchange-factor	0.0006	0.0018	0.0019
Schistosoma mansoni	hypothetical protein	0.0057	0.2997	0.32
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0164	0.0146
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0057	0.2997	1
Schistosoma mansoni	ras GTP exchange factor	0.0006	0.0018	0.0019
Loa Loa (eye worm)	Smad1	0.0008	0.0114	0.0096
Brugia malayi	MH1 domain containing protein	0.0008	0.0114	0.0096
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0716	0.5
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0114	0.0121
Schistosoma mansoni	ap endonuclease	0.0018	0.0716	0.0764
Schistosoma mansoni	smad	0.0008	0.0114	0.0121
Entamoeba histolytica	hypothetical protein, conserved	0.0057	0.2997	1
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0164	0.0156
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0716	0.0699
Brugia malayi	MH1 domain containing protein	0.0008	0.0114	0.0096
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0114	0.0121
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0057	0.2997	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0716	0.5
Brugia malayi	DIX domain containing protein	0.0009	0.0164	0.0146
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0164	0.0156
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.6391	0.6385
Brugia malayi	MH2 domain containing protein	0.0008	0.0114	0.0096
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0164	0.0156
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0057	0.2997	1
Toxoplasma gondii	exonuclease III APE	0.0018	0.0716	1
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0164	0.0175
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0164	0.0146
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0164	0.0156
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0164	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0164	0.0146
Echinococcus granulosus	smad	0.0008	0.0114	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0177	1	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0164	0.0156
Echinococcus multilocularis	smad	0.0008	0.0114	0.0103

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	0	Growth inhibition of human A431 cells by MTT assay	ChEMBL.	17049252
IC50 (functional)	= 0.5 uM	Growth inhibition of human CCRF-HSB-2 cells by MTT assay	ChEMBL.	17049252
IC50 (functional)	= 0.5 uM	Growth inhibition of human CCRF-HSB-2 cells by MTT assay	ChEMBL.	17049252
IC50 (functional)	= 1.75 uM	Growth inhibition of human KB cells by MTT assay	ChEMBL.	17049252
IC50 (functional)	= 1.75 uM	Growth inhibition of human KB cells by MTT assay	ChEMBL.	17049252
IC50 (functional)	= 3.25 uM	Growth inhibition of human HCT116 cells by MTT assay	ChEMBL.	17049252
IC50 (functional)	= 3.25 uM	Growth inhibition of human HCT116 cells by MTT assay	ChEMBL.	17049252
IC50 (functional)	= 4.39 uM	Growth inhibition of human NCI-H460 cells by MTT assay	ChEMBL.	17049252
IC50 (functional)	= 4.39 uM	Growth inhibition of human NCI-H460 cells by MTT assay	ChEMBL.	17049252

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17049252

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.

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Detailed information for compound 421346