Detailed information for compound 955991

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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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 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
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
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 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

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 %

Obtained from network model

Ranking Plot


Putative Targets List


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

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

Bibliographic References

1 literature reference was collected for this gene.

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