TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 310.393 | Formula: C18H22N4O
H donors: 2 H acceptors: 1 LogP: 2.54 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCN(CCNC(=O)c1nc2cccc3c2c([nH]1)ccc3)CC
InChi: 1S/C18H22N4O/c1-3-22(4-2)12-11-19-18(23)17-20-14-9-5-7-13-8-6-10-15(21-17)16(13)14/h5-10H,3-4,11-12H2,1-2H3,(H,19,23)(H,20,21)
InChiKey: RTVKPIPWTDHAGL-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
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0175	1	1
Brugia malayi	nuclear receptor NHR-88	0.0175	1	1
Schistosoma mansoni	coup transcription factor	0.0175	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0175	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0175	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0175	1	1
Brugia malayi	nuclear receptor RXR	0.0083	0.185	0.185
Brugia malayi	orphan nuclear receptor NR2E1	0.0083	0.185	0.185
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0083	0.185	0.185
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2722	0.2722
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0175	1	1
Brugia malayi	hypothetical protein	0.0093	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2722	0.2722
Brugia malayi	nuclear hormone receptor	0.0083	0.185	0.185
Brugia malayi	nuclear receptor RXR	0.0093	0.2722	0.2722
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0175	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0175	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0175	1	1
Leishmania major	cytochrome p450-like protein	0.0062	0	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0175	1	1
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0083	0.185	0.185
Brugia malayi	conserved hypotetical protein	0.0083	0.185	0.185
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2722	0.2722
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0175	1	1
Brugia malayi	nuclear receptor NHR-67	0.0083	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0175	1	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0083	0.185	0.185
Loa Loa (eye worm)	cytochrome P450 family protein	0.0067	0.0426	0.0426
Trypanosoma brucei	cytochrome P450, putative	0.0062	0	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0175	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0175	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0175	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0175	1	1
Brugia malayi	hypothetical protein	0.0093	0.2722	0.2722
Brugia malayi	ecdysone receptor	0.0083	0.185	0.185
Onchocerca volvulus	Bile acid receptor homolog	0.0175	1	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0062	0	0.5
Brugia malayi	Nuclear hormone receptor E75	0.0083	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0175	1	1
Brugia malayi	Nuclear hormone receptor E75	0.0083	0.185	0.185
Brugia malayi	Cytochrome P450 family protein	0.0067	0.0426	0.0426
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2722	0.2722
Onchocerca volvulus	Protein ultraspiracle homolog	0.0175	1	1
Brugia malayi	nuclear hormone receptor	0.0175	1	1
Brugia malayi	tailless protein	0.0083	0.185	0.185
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0175	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0175	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2722	0.2722
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Schistosoma mansoni	thyroid hormone receptor	0.0175	1	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0175	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0175	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0175	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0175	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0093	0.2722	0.2722
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0175	1	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0083	0.185	0.185
Echinococcus granulosus	ecdysone induced protein 78C	0.0175	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0175	1	1
Onchocerca volvulus		0.0175	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0175	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0175	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0093	0.2722	0.1071
Loa Loa (eye worm)	DR-78	0.0083	0.185	0.185
Brugia malayi	Steroid receptor seven-up type 2	0.0175	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0175	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0083	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Brugia malayi	Nuclear hormone receptor-like 1	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Echinococcus granulosus	FTZ F1 alpha	0.0175	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0083	0.185	0.185
Trypanosoma cruzi	cytochrome P450, putative	0.0062	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0175	1	1
Brugia malayi	hypothetical protein	0.0083	0.185	0.185
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0175	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0093	0.2722	0.1071
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0093	0.2722	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0175	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0175	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0175	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0175	1	1
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0093	0.2722	0.1071
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Schistosoma mansoni	RAR-like nuclear receptor	0.0175	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0175	1	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0175	1	1
Loa Loa (eye worm)	hypothetical protein	0.0175	1	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0175	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0175	1	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0175	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0175	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0093	0.2722	0.2722
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0175	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0175	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0175	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0175	1	1
Brugia malayi	nuclear receptor NHR-88	0.0083	0.185	0.185
Loa Loa (eye worm)	hypothetical protein	0.0083	0.185	0.185
Brugia malayi	steroid hormone receptor	0.0175	1	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0175	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0175	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0175	1	1
Brugia malayi	hypothetical protein	0.0083	0.185	0.185
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0175	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0093	0.2722	0.2722
Trypanosoma cruzi	cytochrome P450, putative	0.0062	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0175	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.1 uM	In vitro growth inhibition of murine leukemia L1210 cells after 40 hours exposure.	ChEMBL.	3669016
IC50 (functional)	= 1.1 uM	In vitro growth inhibition of murine leukemia L1210 cells after 40 hours exposure.	ChEMBL.	3669016
ILS (functional)	0 %	Percent increase in life span of drug treated tumor( P388 leukemia cells)-bearing animal compared to that of untreated tumor bearing control when treated at optimal dose ; ND means no data	ChEMBL.	3669016
Log K (binding)	0	DNA binding constant to poly[d(A-T)] determined by ethidium bromide displacement (from E. coli plasmid pNZ116 ); ND means no data	ChEMBL.	3669016
Log K (binding)	0	DNA binding constant to poly[d(G-C)] determined by ethidium bromide displacement from E. coli plasmid pNZ116; ND means no data	ChEMBL.	3669016
OD (functional)	0 mg kg-1 day-1	Optimal dose of the compound administered intraperitoneally as a solution in 0.1 mL of 30% v/v ethanol-water on days 1,5 and 9 after intraperitoneal inoculation of 10 e6 P388 leukemia cells ; ND means no data	ChEMBL.	3669016
pKa	0	The pKa value of the compound was determined spectrophotometrically in water at 25 degree centigrade ; ND means no data	ChEMBL.	3669016

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	3669016

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 106396