TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 329.394 | Formula: C18H23N3O3
H donors: 2 H acceptors: 2 LogP: 0.3 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(C1CCOCC1)C)[C@@H]1NC[C@@]2(C1)C(=O)Nc1c2cccc1
InChi: 1S/C18H23N3O3/c1-21(12-6-8-24-9-7-12)16(22)15-10-18(11-19-15)13-4-2-3-5-14(13)20-17(18)23/h2-5,12,15,19H,6-11H2,1H3,(H,20,23)/t15-,18-/m1/s1
InChiKey: VOHRWJDVPYGASD-CRAIPNDOSA-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)	glutamate-cysteine ligase modifier subunit	0.0028	0.074	0.1201
Echinococcus granulosus	geminin	0.0169	0.4643	0.4643
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0475	0.0475
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0315	0.0773
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0315	0.0773
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Mycobacterium leprae	Conserved hypothetical protein	0.0069	0.1876	0.5922
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2658	0.2658
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0485	0.0485
Echinococcus granulosus	kelch ECH associated protein 1	0.0186	0.5113	0.5113
Schistosoma mansoni	lipoxygenase	0.0053	0.1436	0.1436
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.2658	1
Brugia malayi	follicle stimulating hormone receptor	0.0224	0.6158	0.6158
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0475	0.0475
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0028	0.074	0.2447
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0475	0.1406
Echinococcus granulosus	aldo keto reductase	0.0098	0.2658	0.2658
Echinococcus granulosus	RUN	0.0019	0.0485	0.0485
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Loa Loa (eye worm)	doublecortin family protein	0.0019	0.0485	0.0788
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Echinococcus multilocularis	Polycystic kidney disease protein	0.0019	0.0485	0.0485
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0475	0.0475
Trypanosoma brucei	aldo-keto reductase, putative	0.0098	0.2658	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0098	0.2658	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0098	0.2658	0.2658
Plasmodium falciparum	LCCL domain-containing protein	0.0019	0.0485	0.5907
Trypanosoma cruzi	aldo/keto reductase, putative	0.0098	0.2658	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0098	0.2658	0.2658
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0028	0.074	0.074
Echinococcus multilocularis	aldo keto reductase	0.0098	0.2658	0.2658
Trypanosoma brucei	unspecified product	0.0013	0.0315	0.0773
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2658	0.4316
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2658	0.4316
Leishmania major	DNA polymerase eta, putative	0.0019	0.0475	0.1406
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0186	0.5113	0.5113
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0475	0.0475
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0475	0.0475
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0028	0.074	0.0278
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Schistosoma mansoni	hypothetical protein	0.0169	0.4643	0.4643
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0475	0.1406
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Echinococcus multilocularis	Kelch repeat type 1	0.0187	0.5127	0.5127
Loa Loa (eye worm)	hypothetical protein	0.0006	0.0118	0.0192
Trichomonas vaginalis	aldo-keto reductase, putative	0.0028	0.074	0.1211
Trichomonas vaginalis	aldo/keto reductase, putative	0.0098	0.2658	1
Onchocerca volvulus		0.0028	0.074	0.2783
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Echinococcus granulosus	hypothetical protein	0.0098	0.2658	0.2658
Schistosoma mansoni	aldo-keto reductase	0.0098	0.2658	0.2658
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Giardia lamblia	Aldose reductase	0.0098	0.2658	1
Echinococcus multilocularis	aldo keto reductase	0.0098	0.2658	0.2658
Plasmodium falciparum	aldo-keto reductase, putative	0.0028	0.074	1
Echinococcus granulosus	lipoxygenase domain containing protein	0.0019	0.0485	0.0485
Echinococcus granulosus	voltage gated potassium channel subunit	0.0028	0.074	0.074
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0053	0.1436	0.1436
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0475	0.0772
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0475	0.0475
Schistosoma mansoni	rab6-interacting	0.0019	0.0485	0.0485
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0098	0.2658	1
Echinococcus granulosus	aldehyde reductase	0.0069	0.1876	0.1876
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2658	0.4316
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0028	0.074	0.2447
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0098	0.2658	1
Schistosoma mansoni	rab6-interacting	0.0019	0.0485	0.0485
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0028	0.074	0.0278
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0475	0.1406
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2658	0.2658
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0475	0.0772
Echinococcus granulosus	dna polymerase eta	0.0019	0.0475	0.0475
Echinococcus multilocularis	geminin	0.0169	0.4643	0.4643
Brugia malayi	hypothetical protein	0.0019	0.0485	0.0485
Onchocerca volvulus		0.0098	0.2658	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0028	0.074	0.2447
Giardia lamblia	Aldose reductase	0.0098	0.2658	1
Echinococcus multilocularis	aldo keto reductase	0.0098	0.2658	0.2658
Echinococcus granulosus	Polycystic kidney disease protein	0.0019	0.0485	0.0485
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0485	0.0788
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0053	0.1436	0.1436
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Schistosoma mansoni	polycystin 1-related	0.0019	0.0485	0.0485
Entamoeba histolytica	aldose reductase, putative	0.0098	0.2658	0.2292
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2658	0.4316
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Schistosoma mansoni	hypothetical protein	0.0187	0.5127	0.5127
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2658	0.2658
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Echinococcus multilocularis	kelch ECH associated protein 1	0.0186	0.5113	0.5113
Trichomonas vaginalis	aldo-keto reductase, putative	0.0028	0.074	0.1211
Toxoplasma gondii	aldose reductase, putative	0.0098	0.2658	1
Schistosoma mansoni	DNA polymerase IV / kappa	0.0006	0.0118	0.0118
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0475	0.1406
Echinococcus multilocularis	aldo keto reductase	0.0098	0.2658	0.2658
Plasmodium vivax	multidomain scavenger receptor, putative	0.0019	0.0485	0.5907
Schistosoma mansoni	hypothetical protein	0.0019	0.0485	0.0485
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2658	0.2658
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0485	0.0485
Trichomonas vaginalis	aldo/keto reductase, putative	0.0098	0.2658	1
Brugia malayi	hypothetical protein	0.0019	0.0485	0.0485
Loa Loa (eye worm)	oxidoreductase	0.0098	0.2658	0.4316
Onchocerca volvulus		0.0019	0.0485	0.1826
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0475	0.1406
Echinococcus granulosus	aldo keto reductase	0.0098	0.2658	0.2658
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0028	0.074	0.074
Trypanosoma brucei	unspecified product	0.0013	0.0315	0.0773
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0475	0.0475
Schistosoma mansoni	potassium channel beta	0.0028	0.074	0.074
Trichomonas vaginalis	aldo-keto reductase, putative	0.0098	0.2658	1
Echinococcus multilocularis	aldehyde reductase	0.0069	0.1876	0.1876
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Schistosoma mansoni	aldo-keto reductase	0.0098	0.2658	0.2658
Onchocerca volvulus		0.0098	0.2658	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0098	0.2658	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.2658	0.4316
Brugia malayi	polk-prov protein	0.0006	0.0118	0.0118
Leishmania major	aldo-keto reductase-like protein	0.0098	0.2658	1
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0028	0.074	0.2447
Onchocerca volvulus		0.0098	0.2658	1
Mycobacterium ulcerans	hypothetical protein	0.0028	0.074	0.2447
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2658	0.2658
Schistosoma mansoni	lipoxygenase	0.0019	0.0485	0.0485
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0019	0.0485	0.0485
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2658	0.2658
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Brugia malayi	NADH-dependent xylose reductase	0.0028	0.074	0.074
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0098	0.2658	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0475	0.1406
Plasmodium falciparum	aldehyde reductase, putative	0.0028	0.074	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0098	0.2658	1
Entamoeba histolytica	aldose reductase, putative	0.0098	0.2658	0.2292
Onchocerca volvulus		0.0098	0.2658	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0028	0.074	1
Schistosoma mansoni	pol-related	0.0098	0.2658	0.2658
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0186	0.5113	0.5113
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0475	0.1406
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0028	0.074	0.1211
Brugia malayi	Doublecortin family protein	0.0019	0.0485	0.0485
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Trypanosoma brucei	unspecified product	0.0019	0.0475	0.1406
Mycobacterium ulcerans	oxidoreductase	0.0098	0.2658	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Onchocerca volvulus		0.0098	0.2658	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0.0315	0.0773
Onchocerca volvulus		0.0098	0.2658	1
Entamoeba histolytica	aldose reductase, putative	0.0098	0.2658	0.2292
Trypanosoma cruzi	aldo-keto reductase	0.0098	0.2658	1
Echinococcus multilocularis	kelch ECH associated protein 1	0.0186	0.5113	0.5113
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0485	0.0788
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0475	0.1406
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Schistosoma mansoni	loxhd1	0.0019	0.0485	0.0485
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0475	0.0475
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0098	0.2658	1
Plasmodium vivax	aldehyde reductase, putative	0.0028	0.074	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0475	0.1406
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2658	0.2658
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0098	0.2658	0.2658
Trichomonas vaginalis	aldo-keto reductase, putative	0.0028	0.074	0.1211
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0475	0.1406
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0475	0.0475
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0475	0.0475
Toxoplasma gondii	aldo-keto reductase	0.0028	0.074	0.2447
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0028	0.074	0.074
Schistosoma mansoni	hypothetical protein	0.0169	0.4643	0.4643
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0224	0.6158	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2658	0.2658
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0098	0.2658	0.2658
Echinococcus granulosus	aldo keto reductase	0.0098	0.2658	0.2658
Trypanosoma brucei	prostaglandin f synthase	0.0098	0.2658	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0098	0.2658	0.2658
Onchocerca volvulus		0.0019	0.0485	0.1826
Mycobacterium tuberculosis	Conserved protein	0.0028	0.074	0.1211
Echinococcus multilocularis	RUN	0.0019	0.0485	0.0485
Trypanosoma brucei	aldo/keto reductase, putative	0.0028	0.074	0.2447
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0098	0.2658	0.2658
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.074	0.1211
Leishmania major	prostaglandin f synthase, putative	0.0098	0.2658	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 3 %	Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate at 1 mM after 30 mins by NMR analysis	ChEMBL.	22468999

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: CHEMBL2181994

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 1723062