TDR Targets

Basic information

Technical information

TDR Targets ID: 955991
Name: methyl N-[3-[2-(benzoylamino)ethyl]-1-benzofu ran-5-yl]carbamate
MW: 338.357 | Formula: C19H18N2O4
H donors: 2 H acceptors: 2 LogP: 3.14 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)Nc1ccc2c(c1)c(CCNC(=O)c1ccccc1)co2
InChi: 1S/C19H18N2O4/c1-24-19(23)21-15-7-8-17-16(11-15)14(12-25-17)9-10-20-18(22)13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,20,22)(H,21,23)
InChiKey: YNHBPUMTCUKQHD-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

methyl N-[3-[2-(benzoylamino)ethyl]benzofuran-5-yl]carbamate
N-[3-[2-[(oxo-phenylmethyl)amino]ethyl]-5-benzofuranyl]carbamic acid methyl ester
N-[3-[2-(benzoylamino)ethyl]benzofuran-5-yl]carbamic acid methyl ester
methyl N-[3-[2-(phenylcarbonylamino)ethyl]-1-benzofuran-5-yl]carbamate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	NAD(P)H dehydrogenase, quinone 2	Starlite/ChEMBL	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	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	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
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	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
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0246	0.447	0.6262
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0059	0.0037	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0256	0.471	0.469
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0234	0.4175	0.6044
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.0926	0.3341
Mycobacterium tuberculosis	Probable aminotransferase	0.0148	0.2143	0.3103
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0209	0.3587	0.3563
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0212	0.0176
Schistosoma mansoni	transcription factor LCR-F1	0.0075	0.0431	0.0844
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0443	0.9122	0.9119
Loa Loa (eye worm)	hypothetical protein	0.0209	0.3587	0.3563
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0085	0.0655	0.0413
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0248	0.4518	0.6541
Loa Loa (eye worm)	TAR-binding protein	0.0256	0.471	0.469
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0246	0.447	0.9486
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0066	0.0212	0.0375
Schistosoma mansoni	tar DNA-binding protein	0.0256	0.471	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0246	0.447	0.9486
Onchocerca volvulus		0.0407	0.8267	0.9285
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Toxoplasma gondii	type I fatty acid synthase, putative	0.0166	0.2583	0.5682
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.008	0.0549	0.0795
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0234	0.4175	0.6044
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0161	0.2465	0.3188
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0161	0.2465	0.3568
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0226	0.4006	0.5799
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0248	0.4518	0.6541
Entamoeba histolytica	hypothetical protein	0.0075	0.0431	0.5
Mycobacterium tuberculosis	Conserved protein	0.007	0.0314	0.0455
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Entamoeba histolytica	hypothetical protein	0.0075	0.0431	0.5
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.0926	1
Mycobacterium ulcerans	hypothetical protein	0.0148	0.2143	0.3066
Schistosoma mansoni	hypothetical protein	0.0143	0.2025	0.4254
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0066	0.0212	0.0375
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0066	0.0212	0.0176
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0248	0.4518	0.6522
Echinococcus multilocularis	tar DNA binding protein	0.0256	0.471	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0066	0.0212	0.0375
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0248	0.4518	0.6541
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0191	0.3168	0.4587
Echinococcus multilocularis	GPCR, family 2	0.0066	0.0212	0.0375
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Brugia malayi	RNA recognition motif domain containing protein	0.0256	0.471	0.469
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0248	0.4518	0.6337
Loa Loa (eye worm)	RNA binding protein	0.0256	0.471	0.469
Schistosoma mansoni	hypothetical protein	0.0066	0.0212	0.0375
Mycobacterium tuberculosis	Polyketide synthetase MbtD (polyketide synthase)	0.0072	0.0349	0.0505
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0154	0.2304	0.3299
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0195	0.3254	0.4711
Loa Loa (eye worm)	hypothetical protein	0.0392	0.7932	0.7924
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0234	0.4175	0.6023
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0234	0.4175	0.6023
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.0926	0.3341
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0246	0.447	0.6452
Schistosoma mansoni	hypothetical protein	0.0075	0.0431	0.0844
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Brugia malayi	AMP-binding enzyme family protein	0.0072	0.0349	0.0313
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Loa Loa (eye worm)	MH2 domain-containing protein	0.048	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0085	0.0655	0.1395
Schistosoma mansoni	tar DNA-binding protein	0.0256	0.471	1
Loa Loa (eye worm)	hypothetical protein	0.0246	0.447	0.4449
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Trichomonas vaginalis	NAD(P)H dehydrogenase, putative	0.0096	0.0926	0.3341
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0246	0.447	1
Echinococcus granulosus	GPCR family 2	0.0066	0.0212	0.0375
Mycobacterium ulcerans	polyketide synthase	0.0248	0.4518	0.6522
Entamoeba histolytica	hypothetical protein	0.0075	0.0431	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0256	0.471	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Mycobacterium tuberculosis	Hypothetical protein	0.007	0.0314	0.0455
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.0926	1
Entamoeba histolytica	hypothetical protein	0.0075	0.0431	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0075	0.0431	0.0844
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0075	0.0431	0.0844
Brugia malayi	AMP-binding enzyme family protein	0.0218	0.3812	0.3789
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0195	0.3254	0.4398
Loa Loa (eye worm)	fatty acid synthase	0.023	0.4102	0.408
Mycobacterium ulcerans	polyketide synthase Pks9	0.0154	0.2304	0.3299
Mycobacterium ulcerans	thioesterase	0.0195	0.3254	0.4682
Loa Loa (eye worm)	hypothetical protein	0.0131	0.1746	0.1715
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0248	0.4518	0.6337
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0246	0.447	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0161	0.2465	0.3568
Schistosoma mansoni	tar DNA-binding protein	0.0256	0.471	1
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Brugia malayi	hypothetical protein	0.0075	0.0431	0.0396
Brugia malayi	RNA binding protein	0.0256	0.471	0.469
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0066	0.0212	0.0176
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0234	0.4175	0.6044
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0246	0.447	0.9892
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0209	0.3587	0.3563
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0349	0.6908	1
Mycobacterium ulcerans	thioesterase TesA	0.0195	0.3254	0.4682
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0248	0.4518	0.6337
Toxoplasma gondii	type I fatty acid synthase, putative	0.0248	0.4518	1
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0234	0.4175	0.581
Brugia malayi	Latrophilin receptor protein 2	0.0066	0.0212	0.0176
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0246	0.447	0.6452
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0218	0.3812	0.5519
Schistosoma mansoni	methyltransferase-related	0.007	0.0314	0.0594
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0246	0.447	1
Trichomonas vaginalis	conserved hypothetical protein	0.0072	0.0357	0.0233
Brugia malayi	TAR-binding protein	0.0256	0.471	0.469
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0133	0.1791	0.2593
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0073	0.0386	0.0558
Echinococcus granulosus	tar DNA binding protein	0.0256	0.471	1
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0148	0.2143	0.3066
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0168	0.2619	0.3791
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0234	0.4175	0.6023
Mycobacterium ulcerans	polyketide synthase Pks13	0.0349	0.6908	1
Schistosoma mansoni	tar DNA-binding protein	0.0256	0.471	1
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0234	0.4175	0.4154
Loa Loa (eye worm)	transcription factor SMAD2	0.048	1	1
Schistosoma mansoni	hypothetical protein	0.0066	0.0212	0.0375
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0246	0.447	1
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0148	0.2143	1
Trypanosoma brucei	beta-ketoacyl-ACP synthase	0.0059	0.0037	0.5
Toxoplasma gondii	hypothetical protein	0.0085	0.0655	0.138
Mycobacterium ulcerans	polyketide synthase MbtD	0.0072	0.0349	0.0454
Schistosoma mansoni	peptidase Clp (S14 family)	0.0246	0.447	0.9486
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0188	0.3096	0.4155
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0148	0.2143	0.2695
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0246	0.447	0.9892
Schistosoma mansoni	hypothetical protein	0.0066	0.0212	0.0375
Echinococcus granulosus	peptidase Clp S14 family	0.0161	0.2465	0.5196
Loa Loa (eye worm)	acyl carrier protein	0.0107	0.1191	0.1158
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0234	0.4175	0.6023
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0234	0.4175	0.581
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0094	0.0884	0.128
Giardia lamblia	NADPH oxidoreductase, putative	0.0096	0.0926	1
Brugia malayi	Methyltransferase-like protein 4	0.007	0.0314	0.0279
Mycobacterium ulcerans	fatty acid synthase Fas	0.0073	0.0386	0.0508
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0118	0.1442	0.3136
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0188	0.3096	0.4452
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0059	0.0037	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0096	0.0926	0.3341
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0226	0.4006	0.5799
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0154	0.2304	0.2941
Mycobacterium leprae	Polyketide synthase Pks13	0.0349	0.6908	1
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0148	0.2143	0.3103
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0248	0.4518	0.6522
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0066	0.0212	0.0375
Schistosoma mansoni	hypothetical protein	0.0066	0.0212	0.0375
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.0655	0.1395
Mycobacterium ulcerans	polyketide synthase	0.0234	0.4175	0.6023
Leishmania major	hypothetical protein, conserved	0.007	0.0314	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0161	0.2465	0.5196
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0188	0.3096	0.4452
Brugia malayi	latrophilin 2 splice variant baaae	0.0143	0.2025	0.1995
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0246	0.447	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0209	0.3587	0.3563
Loa Loa (eye worm)	hypothetical protein	0.0143	0.2025	0.1995
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0218	0.3812	0.3789
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0246	0.447	1
Brugia malayi	Probable ClpP-like protease	0.0246	0.447	0.4449
Onchocerca volvulus	Fatty acid synthase homolog	0.0421	0.861	1
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0349	0.6908	1
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0152	0.2234	0.4903

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.17	Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells	ChEMBL.	18400335

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: CHEMBL451333

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 955991