Detailed information for compound 73115

Basic information

Technical information
  • TDR Targets ID: 73115
  • Name: 2-piperidin-1-ylethyl N-(2-methoxyphenyl)carb amate
  • MW: 278.347 | Formula: C15H22N2O3
  • H donors: 1 H acceptors: 1 LogP: 2.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)OCCN1CCCCC1
  • InChi: 1S/C15H22N2O3/c1-19-14-8-4-3-7-13(14)16-15(18)20-12-11-17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,16,18)
  • InChiKey: JNKKDXWOIGMRJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(1-piperidyl)ethyl N-(2-methoxyphenyl)carbamate
  • N-(2-methoxyphenyl)carbamic acid 2-(1-piperidyl)ethyl ester
  • N-(2-methoxyphenyl)carbamic acid 2-piperidinoethyl ester
  • 76875-80-4
  • Carbamic acid, (2-methoxyphenyl)-, 2-(1-piperidinyl)ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 4 (5-HT4) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Get druggable targets OG5_133042 All targets in OG5_133042
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Serotonin 4 (5-HT4) receptor   406 aa 384 aa 22.4 %
Echinococcus granulosus allatostatin A receptor Serotonin 4 (5-HT4) receptor   406 aa 345 aa 25.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 4 (5-HT4) receptor   406 aa 348 aa 30.7 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   406 aa 386 aa 22.8 %
Schistosoma mansoni biogenic amine (5HT) receptor Serotonin 4 (5-HT4) receptor   406 aa 385 aa 31.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   406 aa 351 aa 22.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 4 (5-HT4) receptor   406 aa 407 aa 25.1 %
Brugia malayi Serotonin/octopamine receptor family protein 7 Serotonin 4 (5-HT4) receptor   406 aa 390 aa 27.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Serotonin 4 (5-HT4) receptor   406 aa 352 aa 21.3 %
Echinococcus multilocularis allatostatin A receptor Serotonin 4 (5-HT4) receptor   406 aa 331 aa 26.0 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   406 aa 387 aa 30.5 %
Onchocerca volvulus Phospholipase d-related homolog Serotonin 4 (5-HT4) receptor   406 aa 389 aa 19.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 4 (5-HT4) receptor   406 aa 384 aa 33.3 %
Echinococcus granulosus orexin receptor type 2 Serotonin 4 (5-HT4) receptor   406 aa 445 aa 22.2 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   406 aa 346 aa 23.1 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 4 (5-HT4) receptor   406 aa 445 aa 22.2 %
Onchocerca volvulus Serotonin 4 (5-HT4) receptor   406 aa 336 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0193 0.1305 0.3689
Loa Loa (eye worm) fli-1 protein 0.0218 0.1501 0.4247
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0317 0.2288 0.6488
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0187 0.0509
Brugia malayi hypothetical protein 0.0121 0.0736 0.2071
Onchocerca volvulus 0.0041 0.0099 0.0101
Loa Loa (eye worm) hypothetical protein 0.0186 0.1248 0.3528
Schistosoma mansoni P2X receptor subunit 0.0158 0.1031 0.291
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0187 0.0509
Schistosoma mansoni hypothetical protein 0.0041 0.0099 0.0258
Brugia malayi Pre-SET motif family protein 0.0206 0.1409 0.3985
Onchocerca volvulus 0.1161 0.8984 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0099 0.0258
Schistosoma mansoni P2X receptor subunit 0.0158 0.1031 0.291
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0317 0.2288 0.5
Echinococcus multilocularis geminin 0.0193 0.1305 0.3689
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0128 0.0791 0.2226
Echinococcus multilocularis transfer RNA-Lys 0.0041 0.0099 0.0258
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0187 0.0509
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0009 0.0024
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0101 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.026 0.0717
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.0343 0.0951
Echinococcus granulosus p2X purinoceptor 4 0.0158 0.1031 0.2927
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0101 1
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.0343 0.0951
Trichomonas vaginalis set domain proteins, putative 0.0235 0.1634 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0171 0.1134 0.3203
Mycobacterium ulcerans thymidylate synthase 0.0472 0.3522 1
Echinococcus multilocularis p2X purinoceptor 4 0.0158 0.1031 0.291
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0472 0.3522 1
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0099 0.0258
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.1409 0.3985
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0472 0.3522 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0099 0.0281
Brugia malayi hypothetical protein 0.0225 0.1557 0.4407
Schistosoma mansoni P2X receptor subunit 0.0158 0.1031 0.291
Schistosoma mansoni hypothetical protein 0.0105 0.0604 0.1693
Schistosoma mansoni aryl hydrocarbon receptor 0.0055 0.0214 0.0583
Echinococcus granulosus uridine 5' monophosphate synthase 0.0128 0.0791 0.2245
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0472 0.3522 1
Brugia malayi hypoxia-induced factor 1 0.0171 0.1134 0.3203
Brugia malayi Fli-1 protein 0.0218 0.1501 0.4247
Brugia malayi Protein kinase domain containing protein 0.0428 0.3171 0.9001
Echinococcus granulosus geminin 0.0193 0.1305 0.3704
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0472 0.3522 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0187 0.0509
Loa Loa (eye worm) hypothetical protein 0.0316 0.2281 0.6468
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0317 0.2288 0.372
Echinococcus multilocularis p2X purinoceptor 4 0.0158 0.1031 0.291
Brugia malayi orotate phosphoribosyltransferase family protein 0.0128 0.0791 0.2226
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0187 0.0532
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0128 0.0791 0.2226
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0187 0.0509
Echinococcus granulosus p2X purinoceptor 4 0.0158 0.1031 0.2927
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0225 0.1557 0.2806
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0187 0.0532
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0317 0.2288 0.6395
Brugia malayi hypothetical protein 0.0186 0.1248 0.3528
Onchocerca volvulus 0.0472 0.3522 0.3915
Brugia malayi thymidylate synthase 0.0472 0.3522 1
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0128 0.0791 0.2226
Schistosoma mansoni hypothetical protein 0.0193 0.1305 0.3689
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0128 0.0791 0.0641
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.0343 0.0974
Echinococcus granulosus single minded 2 0.0041 0.0099 0.0282
Brugia malayi Ets-domain containing protein 0.0072 0.0343 0.0951
Echinococcus granulosus thymidylate synthase 0.0472 0.3522 1
Loa Loa (eye worm) thymidylate synthase 0.0472 0.3522 1
Schistosoma mansoni single-minded 0.0055 0.0214 0.0583
Schistosoma mansoni gabp alpha 0.0072 0.0343 0.0951
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0317 0.2288 0.6395
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0128 0.0791 0.2226
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0317 0.2288 0.6395
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0187 0.0509
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0472 0.3522 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0317 0.2288 0.5483
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0472 0.3522 1
Onchocerca volvulus 0.0235 0.1634 0.1812
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0472 0.3522 1
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0128 0.0791 0.202
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0472 0.3522 1
Echinococcus multilocularis thymidylate synthase 0.0472 0.3522 1
Echinococcus granulosus p2X purinoceptor 4 0.0158 0.1031 0.2927
Brugia malayi hypothetical protein 0.0041 0.0099 0.0258
Brugia malayi PAS domain containing protein 0.0055 0.0214 0.0583
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0101 1
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0128 0.0791 0.2226
Schistosoma mansoni P2X receptor subunit 0.0158 0.1031 0.291
Brugia malayi Ets-domain containing protein 0.0072 0.0343 0.0951
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0101 1
Echinococcus multilocularis p2X purinoceptor 4 0.0158 0.1031 0.291
Brugia malayi bHLH-PAS transcription factor 0.0041 0.0099 0.0258
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0472 0.3522 1
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0428 0.3171 0.9001
Entamoeba histolytica fatty acid elongase, putative 0.0041 0.0101 1
Schistosoma mansoni ets-related 0.0218 0.1501 0.4247
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0187 0.0509

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) ~ 100 nM Agonist activity was assessed as the concentration which gave a 50% increase in the response to electrical stimulation in the guinea pig ileum and is expressed as percent of the maximum 5-HT response = 14% ChEMBL. 9171886
IC50 (functional) ~ 300 nM Antagonist activity was calculated as the concentration which produced a 50% reduction in the submaximal of 5-HT induced contractions guinea pig ileum ChEMBL. 9171886
Ki (binding) = 8.9 nM Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]-GR 113808 displacement. ChEMBL. 9171886
Ki (binding) = 8.9 nM Binding affinity at 5-hydroxytryptamine 4 receptor in rat striatal membranes by [3H]-GR 113808 displacement. ChEMBL. 9171886

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.