TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 259.304 | Formula: C14H17N3O2
H donors: 0 H acceptors: 2 LogP: 1.99 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCCCOc1ccc2c(c1)c1nncn1CCO2
InChi: 1S/C14H17N3O2/c1-2-3-7-18-11-4-5-13-12(9-11)14-16-15-10-17(14)6-8-19-13/h4-5,9-10H,2-3,6-8H2,1H3
InChiKey: UAQOGXGQTDUHOV-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
Brugia malayi	Heterochromatin protein 1	0.0146	0.4438	0.6442
Entamoeba histolytica	hypothetical protein	0.0042	0.0505	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.2004	0.132
Echinococcus granulosus	histone acetyltransferase MYST2	0.0055	0.0978	0.1605
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0941	0.1543
Schistosoma mansoni	hypothetical protein	0.0052	0.0893	0.0855
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0725	0.1001
Schistosoma mansoni	hypothetical protein	0.0042	0.0505	0.0465
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0082	0.2004	0.1766
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0055	0.0978	0.1372
Echinococcus multilocularis	geminin	0.0181	0.5771	0.9464
Echinococcus granulosus	chromobox protein 1	0.0146	0.4438	0.7282
Entamoeba histolytica	hypothetical protein	0.0042	0.0505	0.5
Brugia malayi	hypothetical protein	0.0042	0.0505	0.0678
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.6867	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0054	0.0949	0.091
Entamoeba histolytica	hypothetical protein	0.0042	0.0505	0.5
Onchocerca volvulus		0.0238	0.7967	1
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0189	0.6095	1
Plasmodium vivax	SET domain protein, putative	0.003	0.0042	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0052	0.0893	0.1465
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0042	0.5
Schistosoma mansoni	chromobox protein	0.0146	0.4438	0.4415
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0117	0.3361	0.5514
Echinococcus granulosus	polycomb protein SCMH1	0.0048	0.0725	0.119
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0941	0.1484
Loa Loa (eye worm)	heterochromatin protein 1	0.0146	0.4438	0.6442
Schistosoma mansoni	hypothetical protein	0.0181	0.5771	0.5753
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0505	0.0764
Trichomonas vaginalis	conserved hypothetical protein	0.0082	0.2004	0.132
Echinococcus multilocularis	GPCR, family 2	0.0052	0.0893	0.1406
Trichomonas vaginalis	set domain proteins, putative	0.0238	0.7967	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0941	0.1543
Brugia malayi	Steroid receptor seven-up type 2	0.0117	0.3361	0.4863
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0505	0.0828
Brugia malayi	latrophilin 2 splice variant baaae	0.0113	0.3207	0.4637
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0088	0.224	0.2091
Schistosoma mansoni	hypothetical protein	0.0113	0.3207	0.3178
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0117	0.3361	0.5483
Trichomonas vaginalis	chromobox protein, putative	0.0146	0.4438	0.4863
Onchocerca volvulus		0.0064	0.1333	0.084
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0166	0.52	0.7558
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0941	0.1317
Echinococcus multilocularis	polycomb protein SCMH1	0.0048	0.0725	0.1129
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0725	0.0686
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0941	0.1484
Echinococcus granulosus	chromobox protein 1	0.0146	0.4438	0.7282
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0055	0.0978	0.094
Schistosoma mansoni	chromobox protein	0.0146	0.4438	0.4415
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0052	0.0893	0.1247
Schistosoma mansoni	hypothetical protein	0.0052	0.0893	0.0855
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0055	0.0978	0.1546
Schistosoma mansoni	hypothetical protein	0.0181	0.5771	0.5753
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0941	0.0902
Schistosoma mansoni	hypothetical protein	0.0052	0.0893	0.0855
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0052	0.0893	0.1406
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0978	0.1372
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2004	0.2875
Entamoeba histolytica	hypothetical protein	0.0042	0.0505	0.5
Loa Loa (eye worm)	hypothetical protein	0.0166	0.52	0.7558
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0052	0.0893	0.1465
Trichomonas vaginalis	chromobox protein, putative	0.0088	0.224	0.1663
Echinococcus multilocularis	chromobox protein 1	0.0146	0.4438	0.7263
Brugia malayi	mbt repeat family protein	0.0048	0.0725	0.1001
Echinococcus granulosus	GPCR family 2	0.0052	0.0893	0.1465
Loa Loa (eye worm)	nuclear hormone receptor	0.0111	0.3123	0.4514
Schistosoma mansoni	hypothetical protein	0.0052	0.0893	0.0855
Brugia malayi	mbt repeat family protein	0.0048	0.0725	0.1001
Brugia malayi	chromobox protein homolog 3	0.0082	0.2004	0.2875
Echinococcus granulosus	geminin	0.0181	0.5771	0.9468
Brugia malayi	Latrophilin receptor protein 2	0.0052	0.0893	0.1247
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0052	0.0893	0.1406
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0048	0.0725	0.1129
Onchocerca volvulus		0.0054	0.0949	0.0308
Trichomonas vaginalis	chromobox protein, putative	0.0146	0.4438	0.4863
Brugia malayi	Pre-SET motif family protein	0.0209	0.6867	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0042	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0112	0.3148	0.4551
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0166	0.52	0.7558
Loa Loa (eye worm)	mbt repeat family protein	0.0048	0.0725	0.1001
Trichomonas vaginalis	chromobox protein, putative	0.0088	0.224	0.1663
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0941	0.0902
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0055	0.0978	0.1605
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0052	0.0893	0.1247
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0941	0.0902
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0055	0.0978	0.1546
Echinococcus multilocularis	chromobox protein 1	0.0146	0.4438	0.7263
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0166	0.52	0.7558
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0941	0.1317
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.0725	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3207	0.4637
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0893	0.1247
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0048	0.0725	0.0686
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0505	0.0465
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0189	0.6095	1
Loa Loa (eye worm)	MBCTL1	0.0055	0.0978	0.1372
Echinococcus granulosus	SAM and MBT domain containing protein	0.0048	0.0725	0.119
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1333	0.1892

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 11 mg kg-1	Anticonvulsant activity in ip dosed mouse assessed as protection against maximal electroshock-induced seizures	ChEMBL.	20416982
TD50 (ADMET)	= 45.6 mg kg-1	Neurotoxicity in ip dosed mouse assessed as time spent on rotarod by rotarod test	ChEMBL.	20416982

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

ChEMBL: CHEMBL1169949

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1141240