TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 360.409 | Formula: C21H20N4O2
H donors: 1 H acceptors: 2 LogP: 3.79 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCNc1nc2c(c3c1cc1OCOc1c3)ccc1c2ccnc1)C
InChi: 1S/C21H20N4O2/c1-25(2)8-7-23-21-17-10-19-18(26-12-27-19)9-16(17)15-4-3-13-11-22-6-5-14(13)20(15)24-21/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,24)
InChiKey: LJWBBFQDMXCIMF-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
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0786	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.002	0.0096	0.0096
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0031	0.0238	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1171	1
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0786	1	1
Schistosoma mansoni	hypothetical protein	0.002	0.0096	0.0096
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0031	0.0238	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1171	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1171	1
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0103	0.1171	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1171	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0664	0.5669
Echinococcus granulosus	protoporphyrinogen oxidase	0.0682	0.8662	1
Leishmania major	UDP-galactopyranose mutase	0.0103	0.1171	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.002	0.0096	0.0111
Mycobacterium tuberculosis	Possible oxidoreductase	0.0103	0.1171	0.1352
Brugia malayi	hypothetical protein	0.0103	0.1171	1
Schistosoma mansoni	hypothetical protein	0.002	0.0096	0.0096
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.002	0.0096	0.0096
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0013	0	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0064	0.0664	0.5669
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0786	1	1
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0103	0.1171	1
Mycobacterium ulcerans	oxidoreductase	0.0103	0.1171	0.1171
Plasmodium falciparum	protoporphyrinogen oxidase	0.0103	0.1171	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0013	0	0.5
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0103	0.1171	0.1171
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0013	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0044	0.0401	0.3426
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0103	0.1171	1
Plasmodium vivax	hypothetical protein, conserved	0.0103	0.1171	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0103	0.1171	0.1352
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1171	1
Toxoplasma gondii	histone lysine-specific demethylase	0.0103	0.1171	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0031	0.0238	0.2035
Onchocerca volvulus		0.0103	0.1171	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0031	0.0238	0.0238
Brugia malayi	SWIRM domain containing protein	0.0103	0.1171	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0031	0.0238	0.0238
Loa Loa (eye worm)	latrophilin receptor protein 2	0.002	0.0096	0.0823
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0401	0.3426
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.0682	0.8662	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0103	0.1171	0.1352
Schistosoma mansoni	hypothetical protein	0.002	0.0096	0.0096
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0031	0.0238	0.0238
Schistosoma mansoni	amine oxidase	0.0103	0.1171	0.1171
Echinococcus granulosus	GPCR family 2	0.002	0.0096	0.0111
Echinococcus multilocularis	GPCR, family 2	0.002	0.0096	0.0096
Schistosoma mansoni	hypothetical protein	0.002	0.0096	0.0096
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0064	0.0664	0.5669
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0103	0.1171	0.1171
Loa Loa (eye worm)	hypothetical protein	0.002	0.0096	0.0823
Mycobacterium ulcerans	monoamine oxidase	0.0103	0.1171	0.1171
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0103	0.1171	0.1352
Schistosoma mansoni	hypothetical protein	0.0044	0.0401	0.0401
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0786	1	0.5
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0103	0.1171	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0031	0.0238	0.0275
Trichomonas vaginalis	ap endonuclease, putative	0.0013	0	0.5
Schistosoma mansoni	amine oxidase	0.0103	0.1171	0.1171
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0103	0.1171	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0103	0.1171	0.1171
Mycobacterium ulcerans	dehydrogenase	0.0103	0.1171	0.1171
Plasmodium vivax	hypothetical protein, conserved	0.0103	0.1171	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0031	0.0238	0.0238
Brugia malayi	Latrophilin receptor protein 2	0.002	0.0096	0.0823
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0103	0.1171	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0013	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0064	0.0664	0.5669
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0031	0.0238	0.2035
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0013	0	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.002	0.0096	0.0823
Brugia malayi	amine oxidase, flavin-containing family protein	0.0103	0.1171	1
Trichomonas vaginalis	ap endonuclease, putative	0.0013	0	0.5
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0103	0.1171	0.1171
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1171	1
Echinococcus multilocularis		0.0103	0.1171	0.1171
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.002	0.0096	0.0111
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0103	0.1171	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.07 uM	Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay	ChEMBL.	21435753

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21435753

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: CHEMBL1784004

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 1523878