TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 346.469 | Formula: C22H26N4
H donors: 2 H acceptors: 2 LogP: 3.3 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccnc(c1)CCc1cccc(c1)[C@@H](Cc1cc(C)cc(n1)N)N
InChi: 1S/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/m1/s1
InChiKey: NRRPWROZZNIOKD-OAQYLSRUSA-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Nitric-oxide synthase, brain	Starlite/ChEMBL	References

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	Nuclear hormone receptor E75	0.0045	0.0071	0.0071
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0059	0.02	0.5
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0045	0.0071	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0512	0.0512
Schistosoma mansoni	RAR-like nuclear receptor	0.0095	0.0512	0.1588
Echinococcus granulosus	ecdysone induced protein 78C	0.0095	0.0512	0.1588
Giardia lamblia	Hypothetical protein	0.0052	0.014	0.5
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0045	0.0071	0.0071
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0352	0.2782	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Brugia malayi	FAD binding domain containing protein	0.0059	0.02	0.02
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0095	0.0512	0.1839
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0045	0.0071	0.0256
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0095	0.0512	0.1839
Brugia malayi	nuclear receptor NHR-88	0.0095	0.0512	0.0512
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0045	0.0071	0.0071
Giardia lamblia	Nitric oxide synthase, inducible	0.0052	0.014	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0095	0.0512	0.1588
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Brugia malayi	nuclear hormone receptor family member odr-7	0.0045	0.0071	0.0071
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0095	0.0512	0.0512
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0095	0.0512	0.0512
Schistosoma mansoni	nuclear hormone receptor	0.0095	0.0512	0.1588
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0095	0.0512	0.0512
Brugia malayi	nuclear hormone receptor	0.0095	0.0512	0.0512
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0045	0.0071	0.0221
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0045	0.0071	0.0071
Brugia malayi	Nuclear hormone receptor-like 1	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0059	0.02	0.0717
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0095	0.0512	0.1839
Loa Loa (eye worm)	hypothetical protein	0.005	0.0118	0.0118
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0059	0.02	0.0619
Brugia malayi	conserved hypotetical protein	0.0045	0.0071	0.0071
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0059	0.02	0.0619
Loa Loa (eye worm)	hypothetical protein	0.005	0.0118	0.0118
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0059	0.02	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0095	0.0512	0.0512
Onchocerca volvulus	Bile acid receptor homolog	0.1171	1	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0045	0.0071	0.0221
Schistosoma mansoni	cytochrome P450 reductase	0.0059	0.02	0.0619
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0095	0.0512	0.1588
Echinococcus granulosus	thyroid hormone receptor alpha	0.0045	0.0071	0.0221
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0095	0.0512	0.1588
Brugia malayi	hypothetical protein	0.005	0.0118	0.0118
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0045	0.0071	0.0221
Brugia malayi	Nuclear hormone receptor-like 1	0.005	0.0118	0.0118
Schistosoma mansoni	zinc finger protein	0.0045	0.0071	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0095	0.0512	0.0444
Brugia malayi	nuclear receptor RXR	0.0045	0.0071	0.0071
Brugia malayi	photoreceptor-specific nuclear receptor	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.005	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0512	0.0512
Schistosoma mansoni	coup transcription factor	0.0095	0.0512	0.1588
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0095	0.0512	0.1588
Leishmania major	p450 reductase, putative	0.0059	0.02	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0095	0.0512	0.1588
Loa Loa (eye worm)	steroid hormone receptor	0.0095	0.0512	0.0512
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0095	0.0512	0.0512
Loa Loa (eye worm)	nuclear hormone receptor	0.0045	0.0071	0.0071
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0059	0.02	0.5
Brugia malayi	tailless protein	0.0045	0.0071	0.0071
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0095	0.0512	0.0512
Loa Loa (eye worm)	DR-78	0.0045	0.0071	0.0071
Schistosoma mansoni	nuclear hormone receptor	0.0045	0.0071	0.0221
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0095	0.0512	0.0512
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.005	0.0118	0.0425
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.005	0.0118	0.0118
Brugia malayi	ecdysone receptor	0.0045	0.0071	0.0071
Loa Loa (eye worm)	hypothetical protein	0.1171	1	1
Brugia malayi	nuclear receptor NHR-67	0.0045	0.0071	0.0071
Schistosoma mansoni	nuclear receptor	0.0045	0.0071	0.0221
Onchocerca volvulus		0.0095	0.0512	0.0444
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0045	0.0071	0.0256
Schistosoma mansoni	retinoic acid receptor RXR	0.0402	0.3223	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0059	0.02	0.5
Brugia malayi	hypothetical protein	0.0045	0.0071	0.0071
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0095	0.0512	0.1588
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Schistosoma mansoni	nuclear receptor	0.0045	0.0071	0.0221
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0095	0.0512	0.1588
Schistosoma mansoni	nuclear receptor nhr-48	0.0045	0.0071	0.0221
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0095	0.0512	0.0512
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0045	0.0071	0.0256
Trypanosoma cruzi	p450 reductase, putative	0.0059	0.02	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0095	0.0512	0.1839
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0059	0.02	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.005	0.0118	0.0367
Echinococcus granulosus	FTZ F1 alpha	0.0095	0.0512	0.1588
Brugia malayi	nuclear receptor NHR-88	0.0045	0.0071	0.0071
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0059	0.02	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0095	0.0512	0.1588
Brugia malayi	nuclear receptor RXR	0.005	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.005	0.0118	0.0118
Echinococcus multilocularis	FTZ F1 alpha	0.0095	0.0512	0.1839
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0512	0.0512
Brugia malayi	Nuclear hormone receptor-like 1	0.005	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0512	0.0512
Onchocerca volvulus	Protein ultraspiracle homolog	0.0095	0.0512	0.0444
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0045	0.0071	0.0071
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0095	0.0512	0.0512
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0095	0.0512	0.1839
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0095	0.0512	0.0512
Chlamydia trachomatis	sulfite reductase	0.0037	0	0.5
Brugia malayi	hypothetical protein	0.0045	0.0071	0.0071
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0059	0.02	0.0717
Plasmodium falciparum	nitric oxide synthase, putative	0.0059	0.02	0.5
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0402	0.3223	1
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Brugia malayi	nuclear hormone receptor	0.0045	0.0071	0.0071
Brugia malayi	Steroid receptor seven-up type 2	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0059	0.02	0.02
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0095	0.0512	0.1588
Echinococcus multilocularis	nuclear receptor nhr 48	0.0045	0.0071	0.0256
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0095	0.0512	0.1588
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0095	0.0512	0.1588
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0059	0.02	0.02
Schistosoma mansoni	thyroid hormone receptor	0.0095	0.0512	0.1588
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0045	0.0071	0.0256
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0512	0.0512
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0095	0.0512	0.1588
Brugia malayi	steroid hormone receptor	0.0095	0.0512	0.0512
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0059	0.02	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0095	0.0512	0.1839
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0095	0.0512	0.1588
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.005	0.0118	0.0367
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0095	0.0512	0.0512
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0095	0.0512	0.0512
Brugia malayi	hypothetical protein	0.005	0.0118	0.0118
Trichomonas vaginalis	sulfite reductase, putative	0.0059	0.02	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0095	0.0512	0.1839
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0059	0.02	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0045	0.0071	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0095	0.0512	0.1588
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0095	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0071	0.0071
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0095	0.0512	0.0512
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.005	0.0118	0.0118
Echinococcus granulosus	nuclear receptor nhr 48	0.0045	0.0071	0.0221
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0059	0.02	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.005	0.0118	0.0367
Schistosoma mansoni	nuclear hormone receptor	0.0045	0.0071	0.0221
Echinococcus multilocularis	ecdysone induced protein 78C	0.0095	0.0512	0.1839
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0095	0.0512	0.0512
Brugia malayi	Nuclear hormone receptor E75	0.0045	0.0071	0.0071
Brugia malayi	flavodoxin family protein	0.0059	0.02	0.02
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0095	0.0512	0.0512
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0045	0.0071	0.0221
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0059	0.02	0.5
Brugia malayi	orphan nuclear receptor NR2E1	0.0045	0.0071	0.0071

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4370 nM	Inhibition of purified rat nNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay	ChEMBL.	24758147
Ki (binding)	> 100000 nM	Inhibition of purified mouse iNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay	ChEMBL.	24758147
Ki (binding)	= 1049000 nM	Inhibition of purified bovine eNOS assessed as inhibition of nitric oxide-mediated oxidation of hemoglobin-A by hemoglobin capture assay	ChEMBL.	24758147

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: CHEMBL3262021

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 1905264