TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 238.283 | Formula: C12H18N2O3
H donors: 3 H acceptors: 2 LogP: 1.04 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CONC(=O)[C@H](Cc1c(C)cc(cc1C)O)N
InChi: 1S/C12H18N2O3/c1-7-4-9(15)5-8(2)10(7)6-11(13)12(16)14-17-3/h4-5,11,15H,6,13H2,1-3H3,(H,14,16)/t11-/m0/s1
InChiKey: LPQNEULZIYUULG-NSHDSACASA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	thyroid hormone receptor	0.0075	0.0414	0.0414
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0708	0.662	0.6613
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0075	0.0414	0.0443
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0414	0.0443
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0075	0.0414	0.0413
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.0071
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0414	0.0443
Echinococcus granulosus	transcription factor Dp 1	0.057	0.5271	0.5262
Brugia malayi	nuclear receptor RXR	0.004	0.0066	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0414	0.0443
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0075	0.0414	0.0413
Brugia malayi	hypothetical protein	0.004	0.0066	0.0071
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0035	0.0024	0.0006
Schistosoma mansoni	nuclear receptor	0.0035	0.0024	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0414	0.0443
Mycobacterium leprae	PROBABLE AMIDASE AMIC (AMINOHYDROLASE)	0.0085	0.0514	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0075	0.0414	0.0396
Brugia malayi	orphan nuclear receptor NR2E1	0.0035	0.0024	0.0026
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0075	0.0414	0.0443
Schistosoma mansoni	nuclear receptor nhr-48	0.0035	0.0024	0.0024
Trichomonas vaginalis	lipase containing protein, putative	0.0573	0.5299	0.5
Loa Loa (eye worm)	hypothetical protein	0.0708	0.662	0.7087
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0035	0.0024	0.0026
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.004	0.0066	0.0071
Brugia malayi	Amidase family protein	0.0085	0.0514	0.055
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0075	0.0414	0.0443
Echinococcus multilocularis	nuclear receptor nhr 48	0.0035	0.0024	0.0007
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0075	0.0414	0.0414
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0075	0.0414	0.0443
Brugia malayi	amidase	0.0708	0.662	0.7087
Schistosoma mansoni	retinoic acid receptor RXR	0.1053	1	1
Schistosoma mansoni	hypothetical protein	0.0164	0.1284	0.1284
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0708	0.662	0.6882
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0075	0.0414	0.0443
Brugia malayi	photoreceptor-specific nuclear receptor	0.0075	0.0414	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.015	0.016
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.004	0.0066	0.005
Loa Loa (eye worm)	amidase	0.0085	0.0514	0.055
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0708	0.662	0.6882
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0075	0.0414	0.0443
Brugia malayi	nuclear hormone receptor	0.0075	0.0414	0.0443
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0075	0.0414	0.0443
Brugia malayi	nuclear receptor NHR-67	0.0035	0.0024	0.0026
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.015	0.016
Schistosoma mansoni	nuclear receptor	0.0035	0.0024	0.0024
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0075	0.0414	0.0413
Echinococcus granulosus	FTZ F1 alpha	0.0075	0.0414	0.0396
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0985	0.9341	0.9719
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Brugia malayi	putative amidase	0.0085	0.0514	0.055
Brugia malayi	Nuclear hormone receptor-like 1	0.0075	0.0414	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Brugia malayi	tailless protein	0.0035	0.0024	0.0026
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0148	0.1133	1
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0985	0.9341	1
Brugia malayi	nuclear hormone receptor	0.0035	0.0024	0.0026
Schistosoma mansoni	fatty-acid amide hydrolase	0.0708	0.662	0.662
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0035	0.0024	0.0007
Loa Loa (eye worm)	nuclear hormone receptor	0.0035	0.0024	0.0026
Schistosoma mansoni	zinc finger protein	0.0035	0.0024	0.0024
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0075	0.0414	0.0414
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0075	0.0414	0.0414
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Onchocerca volvulus		0.0573	0.5299	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0075	0.0414	0.0443
Brugia malayi	hypothetical protein	0.004	0.0066	0.0071
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0035	0.0024	0.0026
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0085	0.0514	0.0517
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0075	0.0414	0.0443
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0075	0.0414	0.0443
Brugia malayi	Amidase family protein	0.0085	0.0514	0.055
Schistosoma mansoni	amidase	0.0708	0.662	0.662
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0035	0.0024	0.0006
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0075	0.0414	0.0443
Trichomonas vaginalis	lipase containing protein, putative	0.0573	0.5299	0.5
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0985	0.9341	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0985	0.9341	0.9341
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.004	0.0066	0.0066
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0985	0.9341	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0075	0.0414	0.0413
Loa Loa (eye worm)	lipase	0.0573	0.5299	0.5673
Brugia malayi	nuclear hormone receptor family member odr-7	0.0035	0.0024	0.0026
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0985	0.9341	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Loa Loa (eye worm)	steroid hormone receptor	0.0075	0.0414	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0414	0.0443
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0075	0.0414	0.0443
Schistosoma mansoni	hypothetical protein	0.0035	0.0018	0.0018
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0085	0.0514	0.0497
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.0071
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0075	0.0414	0.0413
Echinococcus granulosus	ecdysone induced protein 78C	0.0075	0.0414	0.0396
Brugia malayi	hypothetical protein	0.0035	0.0018	0.0019
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.0085	0.0514	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0075	0.0414	0.0443
Brugia malayi	conserved hypotetical protein	0.0035	0.0024	0.0026
Onchocerca volvulus		0.0075	0.0414	0.0738
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0035	0.0024	0.0007
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0075	0.0414	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0414	0.0443
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0085	0.0514	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0075	0.0414	0.0443
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0075	0.0414	0.0396
Brugia malayi	steroid hormone receptor	0.0075	0.0414	0.0443
Schistosoma mansoni	nuclear hormone receptor	0.0035	0.0024	0.0024
Brugia malayi	Lipase family protein	0.0573	0.5299	0.5673
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0075	0.0414	0.0738
Loa Loa (eye worm)	amidase	0.0085	0.0514	0.055
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0085	0.0514	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0075	0.0414	0.0738
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0985	0.9341	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0035	0.0024	0.0006
Brugia malayi	Nuclear hormone receptor-like 1	0.004	0.0066	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0985	0.9341	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.015	0.016
Brugia malayi	hypothetical protein	0.0035	0.0024	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Echinococcus multilocularis	geminin	0.0164	0.1284	0.132
Trypanosoma brucei	lipase domain protein, putative	0.0573	0.5299	0.5421
Schistosoma mansoni	thyroid hormone receptor	0.0075	0.0414	0.0414
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0075	0.0414	0.0396
Brugia malayi	ecdysteroid receptor	0.0075	0.0414	0.0443
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0035	0.0024	0.0006
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0075	0.0414	0.0443
Schistosoma mansoni	RAR-like nuclear receptor	0.0075	0.0414	0.0414
Brugia malayi	Nuclear hormone receptor E75	0.0035	0.0024	0.0026
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.1013	0.9611	1
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.0573	0.5299	0.529
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0708	0.662	0.6613
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0075	0.0414	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0035	0.0024	0.0024
Leishmania major	hypothetical protein, conserved	0.0573	0.5299	0.5421
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0414	0.0443
Schistosoma mansoni	hypothetical protein	0.0164	0.1284	0.1284
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0075	0.0414	0.0396
Loa Loa (eye worm)	hypothetical protein	0.004	0.0066	0.0071
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0075	0.0414	0.0414
Loa Loa (eye worm)	DR-78	0.0035	0.0024	0.0026
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0018	0.0018
Schistosoma mansoni	coup transcription factor	0.0075	0.0414	0.0414
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0085	0.0514	0.0517
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0075	0.0414	0.0414
Plasmodium falciparum	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0085	0.0514	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0075	0.0414	0.0738
Echinococcus multilocularis	FTZ F1 alpha	0.0075	0.0414	0.0413
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.004	0.0066	0.0066
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0085	0.0514	0.0514
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0075	0.0414	0.0396
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.0573	0.5299	0.5505
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0024	0.0026
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0075	0.0414	0.0396
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0075	0.0414	0.0414
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0075	0.0414	0.0413
Echinococcus multilocularis	transcription factor Dp 1	0.057	0.5271	0.5476
Echinococcus granulosus	nuclear receptor nhr 48	0.0035	0.0024	0.0006
Mycobacterium leprae	PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A)	0.0085	0.0514	0.5
Brugia malayi	Nuclear hormone receptor E75	0.0035	0.0024	0.0026
Echinococcus multilocularis	ecdysone induced protein 78C	0.0075	0.0414	0.0413
Trypanosoma brucei	lipase domain protein, putative	0.0573	0.5299	0.5421
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0985	0.9341	0.934
Brugia malayi	nuclear receptor RXR	0.0035	0.0024	0.0026
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0035	0.0024	0.0026
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0035	0.0024	0.0026
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.004	0.0066	0.0048
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0035	0.0024	0.0024
Schistosoma mansoni	nuclear hormone receptor	0.0075	0.0414	0.0414
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0085	0.0514	0.0497
Schistosoma mansoni	nuclear hormone receptor	0.0035	0.0024	0.0024
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0075	0.0414	0.0414
Brugia malayi	nuclear receptor NHR-88	0.0035	0.0024	0.0026
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0075	0.0414	0.0443
Loa Loa (eye worm)	hypothetical protein	0.0048	0.015	0.016
Trypanosoma cruzi	hypothetical protein, conserved	0.0573	0.5299	0.5421
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0075	0.0414	0.0443
Mycobacterium ulcerans	carboxylesterase, LipT	0.0148	0.1133	1
Brugia malayi	Steroid receptor seven-up type 2	0.0075	0.0414	0.0443
Brugia malayi	nuclear receptor NHR-88	0.0075	0.0414	0.0443
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0075	0.0414	0.0443
Brugia malayi	Nuclear hormone receptor-like 1	0.004	0.0066	0.0071
Schistosoma mansoni	fatty-acid amide hydrolase	0.0085	0.0514	0.0514
Brugia malayi	hypothetical protein	0.0035	0.0024	0.0026
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0985	0.9341	1
Echinococcus granulosus	geminin	0.0164	0.1284	0.1269
Trypanosoma cruzi	hypothetical protein, conserved	0.0573	0.5299	0.5421
Echinococcus granulosus	thyroid hormone receptor alpha	0.0035	0.0024	0.0006
Brugia malayi	ecdysone receptor	0.0035	0.0024	0.0026
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0035	0.0024	0.0007
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0035	0.0024	0.0007
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0085	0.0514	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0075	0.0414	0.0413
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0414	0.0443

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 174 nM	Binding affinity for rat brain opioid receptor mu 1	ChEMBL.	15664820
Ki (binding)	= 4580 nM	Binding affinity for rat brain opioid receptor delta 1	ChEMBL.	15664820
Ratio (binding)	= 26.3	Ratio of binding affinities for opioid receptors delta 1 and mu 1	ChEMBL.	15664820

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 317801