TDR Targets

Basic information

Technical information

TDR Targets ID: 231880
Name: N-[(2E)-2-(6-methoxy-2,3-dihydroinden-1-ylide ne)ethyl]propanamide
MW: 245.317 | Formula: C15H19NO2
H donors: 1 H acceptors: 1 LogP: 2.04 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCC(=O)NC/C=C/1\CCc2c1cc(OC)cc2
InChi: 1S/C15H19NO2/c1-3-15(17)16-9-8-12-5-4-11-6-7-13(18-2)10-14(11)12/h6-8,10H,3-5,9H2,1-2H3,(H,16,17)/b12-8+
InChiKey: VQMLNKJTLJWZSE-XYOKQWHBSA-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-[(2E)-2-(6-methoxyindan-1-ylidene)ethyl]propanamide
N-[(2E)-2-(6-methoxy-1-indanylidene)ethyl]propanamide
N-[(2E)-2-(6-methoxyindan-1-ylidene)ethyl]propionamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	NAD(P)H dehydrogenase, quinone 2	Starlite/ChEMBL	References
Homo sapiens	melatonin receptor 1B	Starlite/ChEMBL	References
Homo sapiens	melatonin receptor 1A		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Giardia lamblia	NADPH oxidoreductase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Giardia lamblia	NADPH oxidoreductase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Giardia lamblia	NADPH oxidoreductase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_130380	All targets in OG5_130380

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	NAD(P)H dehydrogenase, quinone 2	231 aa	213 aa	26.3 %
Brugia malayi	hypothetical protein	melatonin receptor 1B	362 aa	329 aa	18.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0484	0.5582
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0141	0.4269	0.4
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0168	0.527	0.6707
Onchocerca volvulus		0.0097	0.2677	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0484	0.0038
Echinococcus multilocularis	integrin alpha 3	0.0113	0.3269	0.406
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0448	0.1695
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0448	0.039
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0867	0.0999
Plasmodium vivax	acyl-CoA synthetase, putative	0.0036	0.0425	0.5
Echinococcus granulosus	lysosomal alpha glucosidase	0.0168	0.527	0.6781
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0484	0.1831
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0867	0.0795
Echinococcus multilocularis	integrin alpha ps	0.0066	0.1546	0.1718
Trypanosoma brucei	glucosidase, putative	0.0037	0.0484	0.0038
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0112	0.3214	0.3847
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0765	0.0656
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.2644	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.0867	1
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0037	0.0484	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0232	0.7639	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.2106	0.2479
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0867	0.0795
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Echinococcus multilocularis	integrin alpha ps	0.0066	0.1546	0.1718
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0484	0.1831
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0857	0.0568
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0297	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0867	0.0583
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0048	0.0867	0.0999
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0297	1	1
Schistosoma mansoni	integrin alpha-ps	0.0034	0.0383	0.0236
Schistosoma mansoni	integrin alpha-ps	0.0066	0.1546	0.2973
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0484	0.1831
Loa Loa (eye worm)	integrin alpha pat-2	0.0228	0.7464	0.9763
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0048	0.0867	1
Brugia malayi	hypothetical protein	0.0232	0.7639	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.0484	0.1831
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0867	0.0583
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0765	0.0441
Echinococcus granulosus	neutral alpha glucosidase AB	0.0037	0.0484	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0194
Mycobacterium ulcerans	hypothetical protein	0.0156	0.4851	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0037	0.0484	0.0846
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0484	0.1831
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.0867	0.0439
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0448	0.5167
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0048	0.0867	0.123
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.2644	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0297	1	1
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0867	0.0583
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0765	0.0656
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0765	0.1135
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.2644	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0168	0.527	0.6781
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0048	0.0867	0.0999
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0867	0.0999
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0141	0.4269	0.4
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0765	0.0656
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0354	0.01
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.7639	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0484	0.1831
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0867	0.0795
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0649	0.021
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.2644	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0765	0.0656
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0448	0.5
Leishmania major	alpha glucosidase II subunit, putative	0.0037	0.0484	0.0038
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0037	0.0484	0.1831
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0354	0.01
Echinococcus granulosus	integrin alpha ps	0.0066	0.1546	0.1718
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0649	0.021
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0036	0.0425	0.0257
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.0484	0.005
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.0484	0.5582
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0448	0.0225
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0649	0.021
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0484	0.0038
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0168	0.527	0.6781
Loa Loa (eye worm)	hypothetical protein	0.0116	0.3369	0.4196
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0765	0.1135
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0649	0.021
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.0867	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0383	0.0136
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.0484	0.0274
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0765	0.0656
Loa Loa (eye worm)	inositol-1	0.0036	0.0448	0.0225
Schistosoma mansoni	integrin alpha	0.0148	0.4533	1
Schistosoma mansoni	alpha glucosidase	0.0037	0.0484	0.0474
Schistosoma mansoni	hypothetical protein	0.0047	0.0857	0.1351
Brugia malayi	Integrin alpha pat-2 precursor	0.0148	0.4533	0.568
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.2644	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0048	0.0867	0.0999
Mycobacterium ulcerans	hypothetical protein	0.0048	0.0867	0.0999
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Schistosoma mansoni	alpha-glucosidase	0.0144	0.4414	0.9721
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0984	0.0561
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0.0448	0.1695
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.1764	0.6669
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0194
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0354	0.01
Echinococcus granulosus	integrin alpha 3	0.0113	0.3269	0.406
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0857	0.1351
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0036	0.0425	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0194
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Schistosoma mansoni	alpha-glucosidase	0.0144	0.4414	0.9721
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0048	0.0867	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0425	0.0194
Plasmodium falciparum	acyl-CoA synthetase	0.0036	0.0425	0.5
Loa Loa (eye worm)	hypothetical protein	0.0112	0.3214	0.3985
Onchocerca volvulus		0.0048	0.0867	0.0057
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.0867	0.0439
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0048	0.0867	0.123
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.0484	0.1831
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0048	0.0867	0.0999
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0037	0.0484	0.1831
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0168	0.527	0.6781
Leishmania major	4-coumarate:coa ligase-like protein	0.0048	0.0867	0.0439
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0765	0.1135
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0034	0.0354	0.01
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0156	0.4851	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0048	0.0867	1
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.7639	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0448	0.1695
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0448	0.0225
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0036	0.0448	0.0051
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.2644	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0048	0.0867	1
Toxoplasma gondii	hypothetical protein	0.0048	0.0874	1
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0448	0.039
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.2644	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0141	0.4269	0.4

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.0208 nM	Ability to inhibit 2-[125I]-iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.	ChEMBL.	12213062
Ki (binding)	= 0.208 nM	Ability to inhibit 2-[125I]-iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.	ChEMBL.	12213062
Ki (binding)	= 1190 nM	Ability to inhibit 2-[125I]-iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.	ChEMBL.	12213062
Ki (binding)	= 1190 nM	Ability to inhibit 2-[125I]-iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.	ChEMBL.	12213062

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: CHEMBL133763
PubChem: 11086040

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 231880