TDR Targets

Basic information

Technical information

TDR Targets ID: 930092
Name: N-[[(1R,2R)-2-(2-ethyl-1,3-benzoxazol-7-yl)cy clopropyl]methyl]butanamide
MW: 286.369 | Formula: C17H22N2O2
H donors: 1 H acceptors: 2 LogP: 3.18 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1oc(n2)CC
InChi: 1S/C17H22N2O2/c1-3-6-15(20)18-10-11-9-13(11)12-7-5-8-14-17(12)21-16(4-2)19-14/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3,(H,18,20)/t11-,13+/m0/s1
InChiKey: IKPPBJDJHHEIKQ-WCQYABFASA-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

N-[[(1R,2R)-2-(2-ethyl-1,3-benzoxazol-7-yl)cyclopropyl]methyl]butyramide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	melatonin receptor 1B	Starlite/ChEMBL	References
Homo sapiens	melatonin receptor 1A	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	melatonin receptor 1B	362 aa	329 aa	18.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0297	0.2893	1
Brugia malayi	hypothetical protein	0.0035	0.0048	0.0084
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0369	0.0507
Schistosoma mansoni	microtubule-associated protein tau	0.0702	0.7277	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0093	0.0675	0.1504
Plasmodium falciparum	carbonic anhydrase	0.0259	0.2482	0.2432
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0067	0.0119
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.0712	0.1943
Echinococcus granulosus	geminin	0.0172	0.1539	0.2114
Schistosoma mansoni	hypothetical protein	0.0172	0.1539	0.2114
Trypanosoma brucei	polo-like protein kinase	0.0096	0.0712	0.1154
Entamoeba histolytica	fatty acid elongase, putative	0.0124	0.1012	0.3391
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0259	0.2482	0.4389
Entamoeba histolytica	fatty acid elongase, putative	0.0124	0.1012	0.3391
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0096	0.0712	0.3121
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.0712	0.1943
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0083	0.0575	0.0511
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0297	0.2893	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0145	0.1245	1
Loa Loa (eye worm)	hypothetical protein	0.0259	0.2482	0.4389
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.0369	0.0653
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0083	0.0575	0.0511
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0067	0.0067
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.0712	0.1154
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0297	0.2893	1
Loa Loa (eye worm)	hypothetical protein	0.0259	0.2482	0.4389
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0953	1	1
Echinococcus multilocularis	microtubule associated protein 2	0.0702	0.7277	1
Brugia malayi	glutathione reductase	0.0037	0.0067	0.0119
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.0712	0.1943
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0048	0.0066
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0369	0.0507
Echinococcus granulosus	carbonic anhydrase	0.0259	0.2482	0.3411
Echinococcus multilocularis	carbonic anhydrase	0.0259	0.2482	0.3411
Echinococcus granulosus	carbonic anhydrase	0.0259	0.2482	0.3411
Echinococcus granulosus	tar DNA binding protein	0.0064	0.0369	0.0507
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0083	0.0575	0.0511
Brugia malayi	RNA binding protein	0.0064	0.0369	0.0653
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0096	0.0712	0.0979
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0048	0.0066
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0953	1	1
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0067	0.0119
Schistosoma mansoni	carbonic anhydrase-related	0.0259	0.2482	0.3411
Onchocerca volvulus		0.0241	0.2282	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0552	0.5656	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0259	0.2482	0.4389
Brugia malayi	TAR-binding protein	0.0064	0.0369	0.0653
Schistosoma mansoni	carbonic anhydrase-related	0.0259	0.2482	0.3411
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0297	0.2893	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0369	0.0507
Brugia malayi	Thioredoxin reductase	0.0037	0.0067	0.0119
Echinococcus granulosus	thioredoxin glutathione reductase	0.0037	0.0072	0.0099
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0552	0.5656	1
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0369	0.0507
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.0712	0.1943
Schistosoma mansoni	kinase	0.0049	0.02	0.0275
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.0712	0.1943
Echinococcus multilocularis	geminin	0.0172	0.1539	0.2114
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0145	0.1245	0.1186
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0093	0.0675	0.0612
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.0369	0.0653
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0083	0.0575	0.0511
Echinococcus multilocularis	carbonic anhydrase	0.0259	0.2482	0.3411
Mycobacterium tuberculosis	Probable reductase	0.0083	0.0575	0.0511
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0552	0.5656	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0552	0.5656	0.7772
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0297	0.2893	1
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.0712	0.1943
Mycobacterium tuberculosis	Probable oxidoreductase	0.0093	0.0675	0.0612
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0297	0.2893	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0259	0.2482	0.4389
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0297	0.2893	1
Echinococcus granulosus	carbonic anhydrase II	0.0552	0.5656	0.7772
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0297	0.2893	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0096	0.0712	0.1259
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0953	1	1
Leishmania major	carbonic anhydrase-like protein	0.0552	0.5656	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.0369	0.0653
Trichomonas vaginalis	set domain proteins, putative	0.0241	0.2282	0.7744
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0953	1	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0552	0.5656	0.7772
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0259	0.2482	0.4389
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0259	0.2482	0.4389
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0953	1	1
Toxoplasma gondii	hypothetical protein	0.0259	0.2482	1
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.0712	0.0979
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0096	0.0712	0.2336
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0093	0.0675	0.0612
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.0369	0.0507
Echinococcus granulosus	carbonic anhydrase	0.0259	0.2482	0.3411
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0067	0.027
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0096	0.0712	0.0979
Loa Loa (eye worm)	carbonic anhydrase 3	0.0552	0.5656	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0552	0.5656	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0552	0.5656	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0259	0.2482	0.4389
Entamoeba histolytica	fatty acid elongase, putative	0.0124	0.1012	0.3391
Mycobacterium tuberculosis	Probable dehydrogenase	0.0083	0.0575	0.0511
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.0369	0.0507
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0212	0.1965	0.3474
Schistosoma mansoni	carbonic anhydrase-related	0.0259	0.2482	0.3411
Echinococcus granulosus	microtubule associated protein 2	0.0702	0.7277	1
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0953	1	1
Entamoeba histolytica	fatty acid elongase, putative	0.0124	0.1012	0.3391
Trichomonas vaginalis	CAMK family protein kinase	0.0096	0.0712	0.1943
Entamoeba histolytica	fatty acid elongase, putative	0.0124	0.1012	0.3391
Loa Loa (eye worm)	RNA binding protein	0.0064	0.0369	0.0653
Schistosoma mansoni	hypothetical protein	0.0035	0.0048	0.0066
Echinococcus multilocularis	carbonic anhydrase	0.0259	0.2482	0.3411
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0297	0.2893	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0552	0.5656	1
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0953	1	0.5
Schistosoma mansoni	carbonic anhydrase	0.0259	0.2482	0.3411
Echinococcus multilocularis	carbonic anhydrase II	0.0552	0.5656	0.7772
Giardia lamblia	Fructose-bisphosphate aldolase	0.0297	0.2893	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0096	0.0712	0.1154
Treponema pallidum	fructose-bisphosphate aldolase	0.0297	0.2893	0.5
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0096	0.0712	0.1154
Schistosoma mansoni	hypothetical protein	0.0172	0.1539	0.2114
Brugia malayi	serine/threonine-protein kinase plk-2	0.0096	0.0712	0.1259
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0048	0.0066
Schistosoma mansoni	hypothetical protein	0.0259	0.2482	0.3411
Brugia malayi	Pre-SET motif family protein	0.0212	0.1965	0.3474
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0067	0.0067
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0037	0.0072	0.0099
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0297	0.2893	1
Loa Loa (eye worm)	hypothetical protein	0.0259	0.2482	0.4389

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.05 nM	Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1A	ChEMBL.	14980664
Ki (binding)	= 0.33 nM	Binding of 2-[125I]-iodomelatonin to membrane preparations of NIH3T3 cells stably expressing human Melatonin receptor type 1B	ChEMBL.	14980664
Ratio (binding)	= 6.6	Selectivity ratio of Ki for MT1 melatonin receptor to that of MT2 melatonin receptor	ChEMBL.	14980664

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: CHEMBL2112722

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 930092