TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 322.404 | Formula: C19H22N4O
H donors: 1 H acceptors: 2 LogP: 2.42 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN(CCNC(=O)c1cccc2c1n(C)c(n2)c1ccccc1)C
InChi: 1S/C19H22N4O/c1-22(2)13-12-20-19(24)15-10-7-11-16-17(15)23(3)18(21-16)14-8-5-4-6-9-14/h4-11H,12-13H2,1-3H3,(H,20,24)
InChiKey: DUUXCNRTVBJFQN-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
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0056	0.0639	0.0639
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0069	0.0069
Echinococcus granulosus	sodium bile acid cotransporter	0.0202	0.2865	0.2865
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0728	0.0728
Brugia malayi	Sodium Bile acid symporter family protein	0.0202	0.2865	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0728	0.0728
Schistosoma mansoni	sodium-bile acid cotransporter	0.012	0.1619	0.1619
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0069	0.5309
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0639	0.0639
Echinococcus multilocularis	sodium bile acid cotransporter	0.0202	0.2865	0.2865
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.013	0.0452
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0069	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0728	0.254
Trypanosoma cruzi	cytochrome P450, putative	0.0022	0.013	1
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0052	0.0582	0.2032
Trypanosoma cruzi	cytochrome P450, putative	0.0022	0.013	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.013	0.0452
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0082	0.1037	0.1037
Leishmania major	cytochrome p450-like protein	0.0022	0.013	0.2028
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0069	0.5309
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0069	0.5309
Echinococcus granulosus	sodium bile acid cotransporter	0.0202	0.2865	0.2865
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0728	0.0728
Echinococcus granulosus	sodium bile acid cotransporter	0.0202	0.2865	0.2865
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0069	0.5
Onchocerca volvulus		0.0202	0.2865	0.5
Brugia malayi	Cytochrome P450 family protein	0.0032	0.0282	0.0985
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0069	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0022	0.013	0.2028
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0069	0.024
Toxoplasma gondii	exonuclease III APE	0.0018	0.0069	1
Schistosoma mansoni	microtubule-associated protein tau	0.0669	1	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0069	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0728	0.0728
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0069	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.0282	0.0985
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0069	0.0069
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0728	0.254
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0728	0.0728
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0639	1
Trypanosoma brucei	cytochrome P450, putative	0.0022	0.013	1
Mycobacterium leprae	putative cytochrome p450	0.0014	0	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0728	0.254
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0728	0.254
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0056	0.0639	0.0639
Brugia malayi	Cytochrome P450 family protein	0.0022	0.013	0.0452
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0069	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0069	0.5
Schistosoma mansoni	ap endonuclease	0.0018	0.0069	0.0069
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0056	0.0639	0.2231
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0728	0.0728
Mycobacterium leprae	Conserved hypothetical protein	0.0014	0	0.5
Echinococcus multilocularis	microtubule associated protein 2	0.0669	1	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0069	0.1076
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0069	0.5
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0056	0.0639	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0728	0.0728
Loa Loa (eye worm)	CYP4Cod1	0.0022	0.013	0.0452
Brugia malayi	Cytochrome P450 family protein	0.0022	0.013	0.0452
Loa Loa (eye worm)	hypothetical protein	0.0202	0.2865	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0069	0.1076
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0202	0.2865	0.2865
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0056	0.0639	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0069	0.0069
Brugia malayi	TAR-binding protein	0.0061	0.0728	0.254
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0056	0.0639	1
Echinococcus multilocularis	sodium bile acid cotransporter	0.0202	0.2865	0.2865
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0069	0.1076
Echinococcus multilocularis	sodium bile acid cotransporter	0.0202	0.2865	0.2865
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0069	0.024
Brugia malayi	RNA binding protein	0.0061	0.0728	0.254

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 40 uM	In vitro cell growth inhibitory activity against wild type P388 murine leukemia cell line (P388/W)	ChEMBL.	2153829
IC50 (functional)	> 40 uM	In vitro cell growth inhibitory activity against amsacrine-resistant P388 cell line (P388/A)	ChEMBL.	2153829
ILS (functional)	0 %	In vivo increased lifespan in mice implanted intraperitoneally with wild type P388 murine leukemia cell line at the optimal dose of 150 mg/kg/day; NA = not active	ChEMBL.	2153829
Log KAT (binding)	= 4.87	Binding constant to poly[d(AT)] by ethidium bromide displacement	ChEMBL.	2153829
Ratio (functional)	> 1	Ratio of IC50 value of P388/A and P388/W cell lines	ChEMBL.	2153829

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.

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Detailed information for compound 287814