TDR Targets

Basic information

Technical information

TDR Targets ID: 232076
Name: N-[2-(2-benzyl-6-methoxy-3H-inden-1-yl)ethyl] -2,2,2-trifluoroacetamide
MW: 375.384 | Formula: C21H20F3NO2
H donors: 1 H acceptors: 1 LogP: 4.4 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)C(=C(C2)Cc1ccccc1)CCNC(=O)C(F)(F)F
InChi: 1S/C21H20F3NO2/c1-27-17-8-7-15-12-16(11-14-5-3-2-4-6-14)18(19(15)13-17)9-10-25-20(26)21(22,23)24/h2-8,13H,9-12H2,1H3,(H,25,26)
InChiKey: JDDDHXPCWLVPQC-UHFFFAOYSA-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-[2-(2-benzyl-6-methoxy-3H-inden-1-yl)ethyl]-2,2,2-trifluoro-acetamide
2,2,2-trifluoro-N-[2-[6-methoxy-2-(phenylmethyl)-3H-inden-1-yl]ethyl]ethanamide
2,2,2-trifluoro-N-[2-[6-methoxy-2-(phenylmethyl)-3H-inden-1-yl]ethyl]acetamide
N-[2-[2-(benzyl)-6-methoxy-3H-inden-1-yl]ethyl]-2,2,2-trifluoro-acetamide

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
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	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
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
Giardia lamblia	NADPH oxidoreductase, putative	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

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
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.003	0.0814	0.0814
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Mycobacterium ulcerans	beta-lactamase	0.003	0.0814	0.4103
Mycobacterium tuberculosis	Conserved protein	0.003	0.0814	0.0814
Brugia malayi	Muscleblind-like protein	0.0124	0.6182	1
Brugia malayi	beta-lactamase family protein	0.003	0.0814	0.1317
Echinococcus multilocularis	beta LACTamase domain containing family member	0.003	0.0814	0.1317
Onchocerca volvulus		0.003	0.0814	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.005	0.1984	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0052	0.2109	0.3411
Onchocerca volvulus		0.003	0.0814	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0485	0.1051
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.6182	1
Schistosoma mansoni	inositol monophosphatase	0.0031	0.0858	0.407
Echinococcus multilocularis	muscleblind protein 1	0.0124	0.6182	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.003	0.0814	0.0814
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0031	0.0858	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0485	0.1051
Mycobacterium tuberculosis	Probable lipase LipE	0.003	0.0814	0.0814
Mycobacterium tuberculosis	Probable lipase LipD	0.003	0.0814	0.0814
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0485	0.1051
Leishmania major	hypothetical protein, conserved	0.003	0.0814	0.4103
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.003	0.0814	0.0814
Mycobacterium ulcerans	aldehyde dehydrogenase	0.005	0.1984	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.003	0.0814	0.3861
Schistosoma mansoni	tar DNA-binding protein	0.0052	0.2109	1
Brugia malayi	RNA recognition motif domain containing protein	0.0052	0.2109	0.3411
Trichomonas vaginalis	esterase, putative	0.003	0.0814	0.1764
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Loa Loa (eye worm)	RNA binding protein	0.0052	0.2109	0.3411
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.003	0.0814	0.1317
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.4615	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0031	0.0858	1
Echinococcus multilocularis	muscleblind protein	0.0124	0.6182	1
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Echinococcus multilocularis	tar DNA binding protein	0.0052	0.2109	0.3411
Entamoeba histolytica	hypothetical protein	0.0024	0.0485	0.5652
Loa Loa (eye worm)	hypothetical protein	0.003	0.0814	0.1317
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Toxoplasma gondii	ABC1 family protein	0.003	0.0814	0.4103
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0016	0	0.5
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Schistosoma mansoni	inositol monophosphatase	0.0031	0.0858	0.407
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0031	0.0858	0.186
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Trypanosoma brucei	hypothetical protein, conserved	0.003	0.0814	0.9486
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.4615	1
Trichomonas vaginalis	D-aminoacylase, putative	0.003	0.0814	0.1764
Echinococcus granulosus	tar DNA binding protein	0.0052	0.2109	0.3411
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.4615	1
Schistosoma mansoni	aldehyde dehydrogenase	0.005	0.1984	0.941
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.4615	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0814	1
Loa Loa (eye worm)	beta-lactamase	0.003	0.0814	0.1317
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0031	0.0858	0.4325
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Onchocerca volvulus		0.003	0.0814	0.5
Mycobacterium tuberculosis	Probable esterase LipL	0.003	0.0814	0.0814
Echinococcus granulosus	muscleblind protein	0.0124	0.6182	1
Brugia malayi	RNA binding protein	0.0052	0.2109	0.3411
Mycobacterium ulcerans	aldehyde dehydrogenase	0.005	0.1984	1
Echinococcus granulosus	inositol monophosphatase 1	0.0031	0.0858	0.1388
Schistosoma mansoni	tar DNA-binding protein	0.0052	0.2109	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.005	0.1984	0.321
Schistosoma mansoni	tar DNA-binding protein	0.0052	0.2109	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0814	0.1317
Mycobacterium ulcerans	lipase LipD	0.003	0.0814	0.4103
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.3239	0.7019
Loa Loa (eye worm)	inositol-1	0.0031	0.0858	0.1388
Brugia malayi	TAR-binding protein	0.0052	0.2109	0.3411
Entamoeba histolytica	iron-sulfur flavoprotein, putative	0.0024	0.0485	0.5652
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0031	0.0858	1
Mycobacterium tuberculosis	Probable hydrolase	0.003	0.0814	0.0814
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0031	0.0858	0.4325
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0027	0.0675	0.0675
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0016	0	0.5
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0031	0.0858	0.186
Loa Loa (eye worm)	hypothetical protein	0.003	0.0814	0.1317
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Toxoplasma gondii	aldehyde dehydrogenase	0.005	0.1984	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	FMN-dependent NADH-azoreductase, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0485	0.1051
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0485	0.1051
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.005	0.1984	0.321
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Schistosoma mansoni	aldehyde dehydrogenase	0.005	0.1984	0.941
Trichomonas vaginalis	inositol monophosphatase, putative	0.0031	0.0858	0.186
Loa Loa (eye worm)	hypothetical protein	0.003	0.0814	0.1317
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Loa Loa (eye worm)	hypothetical protein	0.003	0.0814	0.1317
Trichomonas vaginalis	D-aminoacylase, putative	0.003	0.0814	0.1764
Trichomonas vaginalis	D-aminoacylase, putative	0.003	0.0814	0.1764
Loa Loa (eye worm)	hypothetical protein	0.0124	0.6182	1
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0485	0.1051
Echinococcus multilocularis	inositol monophosphatase 1	0.0031	0.0858	0.1388
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Mycobacterium tuberculosis	Conserved protein	0.003	0.0814	0.0814
Mycobacterium tuberculosis	Conserved protein	0.003	0.0814	0.0814
Brugia malayi	beta-lactamase family protein	0.003	0.0814	0.1317
Entamoeba histolytica	modulator of drug activity B homolog, putative	0.0024	0.0485	0.5652
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.4615	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.003	0.0814	0.1764
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.0814	0.9486
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0485	0.1051
Loa Loa (eye worm)	TAR-binding protein	0.0052	0.2109	0.3411
Mycobacterium ulcerans	hypothetical protein	0.003	0.0814	0.4103
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0031	0.0858	1
Mycobacterium leprae	conserved hypothetical protein	0.003	0.0814	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.003	0.0814	0.3861
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0031	0.0858	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Trypanosoma cruzi	hypothetical protein, conserved	0.003	0.0814	0.9486
Mycobacterium ulcerans	esterase/lipase LipP	0.003	0.0814	0.4103
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.005	0.1984	0.1984
Schistosoma mansoni	tar DNA-binding protein	0.0052	0.2109	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0031	0.0858	0.4325
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0485	0.1051
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.4615	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.005	0.1984	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Brugia malayi	Inositol-1	0.0031	0.0858	0.1388
Echinococcus granulosus	beta LACTamase domain containing family member	0.003	0.0814	0.1317
Schistosoma mansoni	tar DNA-binding protein	0.0052	0.2109	1
Trichomonas vaginalis	modulator of drug activity B, putative	0.0024	0.0485	0.1051
Trichomonas vaginalis	conserved hypothetical protein	0.0024	0.0485	0.1051
Brugia malayi	beta-lactamase	0.003	0.0814	0.1317
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.003	0.0814	0.4103
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.003	0.0814	0.1317
Mycobacterium leprae	Probable lipase LipE	0.003	0.0814	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.003	0.0814	0.1764
Loa Loa (eye worm)	hypothetical protein	0.003	0.0814	0.1317
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.4615	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6.84 nM	Ability to inhibit 2-[125I]-iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.	ChEMBL.	12213062
Ki (binding)	= 6.84 nM	Ability to inhibit 2-[125I]-iodomelatonin specific binding to human melatonin receptor type 1A (MT1) expressed in CHO cells.	ChEMBL.	12213062
Ki (binding)	= 2450 nM	Ability to inhibit 2-[125I]-iodomelatonin specific binding to melatonin receptor 3 (MT3) of Syrian hamster brain.	ChEMBL.	12213062
Ki (binding)	= 2450 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: CHEMBL135305
PubChem: 11100842

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 232076