Detailed information for compound 75437

Basic information

Technical information
  • TDR Targets ID: 75437
  • Name: N-[2-(2-methoxyphenyl)ethyl]propanamide
  • MW: 207.269 | Formula: C12H17NO2
  • H donors: 1 H acceptors: 1 LogP: 1.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)NCCc1ccccc1OC
  • InChi: 1S/C12H17NO2/c1-3-12(14)13-9-8-10-6-4-5-7-11(10)15-2/h4-7H,3,8-9H2,1-2H3,(H,13,14)
  • InChiKey: OKWSMTVSHNRDGG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(2-methoxyphenyl)ethyl]propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Gallus gallus Melatonin receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Putative beta-1,3-glucuronyltransferase Melatonin receptor   346 aa 363 aa 22.9 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Melatonin receptor   346 aa 307 aa 22.1 %
Brugia malayi G-protein coupled receptor Melatonin receptor   346 aa 313 aa 24.0 %
Onchocerca volvulus Melatonin receptor   346 aa 330 aa 21.8 %
Onchocerca volvulus Melatonin receptor   346 aa 343 aa 22.4 %
Schistosoma mansoni opsin-like receptor Melatonin receptor   346 aa 327 aa 23.5 %
Onchocerca volvulus Melatonin receptor   346 aa 279 aa 23.7 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Melatonin receptor   346 aa 325 aa 22.8 %
Onchocerca volvulus Melatonin receptor   346 aa 307 aa 21.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Melatonin receptor   346 aa 349 aa 23.2 %
Schistosoma mansoni adenoreceptor Melatonin receptor   346 aa 309 aa 24.3 %
Echinococcus multilocularis G-protein coupled receptor, putative Melatonin receptor   346 aa 295 aa 20.0 %
Candida albicans similar to S. cerevisiae a-factor receptor STE3 (YKL178C) Melatonin receptor   346 aa 291 aa 24.4 %
Onchocerca volvulus Melatonin receptor   346 aa 300 aa 23.0 %
Onchocerca volvulus Melatonin receptor   346 aa 297 aa 23.9 %
Schistosoma mansoni neuropeptide receptor Melatonin receptor   346 aa 290 aa 27.6 %
Echinococcus granulosus allatostatin A receptor Melatonin receptor   346 aa 325 aa 20.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Melatonin receptor   346 aa 298 aa 21.5 %
Onchocerca volvulus Melatonin receptor   346 aa 308 aa 22.1 %
Brugia malayi putative neuropeptide receptor NPR1 Melatonin receptor   346 aa 295 aa 25.8 %
Onchocerca volvulus Melatonin receptor   346 aa 285 aa 26.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Melatonin receptor   346 aa 350 aa 23.4 %
Loa Loa (eye worm) neuropeptide F receptor Melatonin receptor   346 aa 299 aa 20.1 %
Echinococcus multilocularis allatostatin A receptor Melatonin receptor   346 aa 325 aa 21.2 %
Schistosoma mansoni neuropeptide receptor Melatonin receptor   346 aa 284 aa 21.1 %
Onchocerca volvulus Melatonin receptor   346 aa 298 aa 20.5 %
Loa Loa (eye worm) hypothetical protein Melatonin receptor   346 aa 325 aa 25.8 %
Onchocerca volvulus Melatonin receptor   346 aa 302 aa 19.2 %
Echinococcus granulosus neuropeptide receptor Melatonin receptor   346 aa 303 aa 29.7 %
Schistosoma japonicum Rhodopsin, putative Melatonin receptor   346 aa 285 aa 27.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Melatonin receptor   346 aa 288 aa 28.8 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Melatonin receptor   346 aa 340 aa 22.6 %
Echinococcus multilocularis neuropeptide receptor Melatonin receptor   346 aa 303 aa 28.7 %
Onchocerca volvulus Melatonin receptor   346 aa 309 aa 18.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Melatonin receptor   346 aa 315 aa 24.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Melatonin receptor   346 aa 323 aa 22.0 %
Echinococcus granulosus tachykinin peptides receptor 99D Melatonin receptor   346 aa 308 aa 23.1 %
Brugia malayi GnHR receptor homolog Melatonin receptor   346 aa 310 aa 21.3 %
Candida albicans similar to S. cerevisiae a-factor receptor STE3 (YKL178C) Melatonin receptor   346 aa 291 aa 24.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Melatonin receptor   346 aa 307 aa 21.2 %
Onchocerca volvulus Phospholipase d-related homolog Melatonin receptor   346 aa 295 aa 19.7 %
Loa Loa (eye worm) hypothetical protein Melatonin receptor   346 aa 292 aa 25.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Melatonin receptor   346 aa 323 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.0029 0.5
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0194 0.0785 0.0381
Echinococcus multilocularis expressed protein 0.004 0.0034 0.0046
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0252 0.1068 0.1893
Toxoplasma gondii peptidylprolyl isomerase 0.0039 0.0029 0.0132
Echinococcus multilocularis geminin 0.0192 0.0775 0.3743
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0067 0.7399
Trypanosoma cruzi trypanothione reductase, putative 0.0111 0.0377 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.0029 0.0132
Chlamydia trachomatis transglycolase/transpeptidase 0.1772 0.8487 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0084 0.0151
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.1168 0.5538 0.6803
Trichomonas vaginalis conserved hypothetical protein 0.1175 0.5575 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0742 0.3461 0.4241
Loa Loa (eye worm) hypothetical protein 0.0194 0.0785 0.576
Brugia malayi glutaminase DH11.1 0.031 0.1351 1
Chlamydia trachomatis D-alanine-D-alanine carboxypeptidase 0.0073 0.0192 0.0198
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0391 0.1745 0.3121
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0742 0.3461 0.5756
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0247 0.0443
Plasmodium vivax glutathione reductase, putative 0.0111 0.0377 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0247 0.0443
Plasmodium falciparum glutathione reductase 0.0111 0.0377 1
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0383 0.1709 0.3055
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0742 0.3461 0.6234
Mycobacterium tuberculosis Probable penicillin-binding protein DacB1 (D-alanyl-D-alanine carboxypeptidase) (DD-peptidase) (DD-carboxypeptidase) (PBP) (DD-t 0.0155 0.0596 0.1036
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.1168 0.5538 0.9926
Echinococcus granulosus expressed protein 0.004 0.0034 0.0016
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0029 0.0132
Mycobacterium tuberculosis Probable reductase 0.0252 0.1068 0.1893
Loa Loa (eye worm) glutaminase 2 0.031 0.1351 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0111 0.0377 0.1757
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.1175 0.5575 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0411 0.1844 0.3301
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0034 0.0061
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.1168 0.5538 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.0247 0.1109
Mycobacterium ulcerans glutaminase 0.031 0.1351 0.1636
Loa Loa (eye worm) hypothetical protein 0.0047 0.0067 0.0372
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0383 0.1709 0.2236
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0252 0.1068 0.0949
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1772 0.8487 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.028 0.1206 0.2142
Mycobacterium ulcerans D-alanyl-D-alanine carboxypeptidase 0.0155 0.0596 0.0705
Plasmodium vivax thioredoxin reductase, putative 0.0111 0.0377 1
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0383 0.1709 0.2078
Treponema pallidum hypothetical protein 0.0383 0.1709 0.1688
Echinococcus granulosus thioredoxin glutathione reductase 0.0111 0.0377 0.0598
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0252 0.1068 0.1893
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0039 0.0029 0.0132
Schistosoma mansoni d-amino acid oxidase 0.0194 0.0785 0.4961
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0247 0.1721
Schistosoma mansoni chromobox protein 0.0084 0.0247 0.145
Echinococcus granulosus Solute carrier family 22 5 0.1246 0.5919 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0826 0.3872 0.4546
Brugia malayi glutathione reductase 0.0111 0.0377 0.2659
Echinococcus multilocularis expressed protein 0.0449 0.2031 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.09 0.423 0.7299
Schistosoma mansoni chromobox protein 0.0084 0.0247 0.145
Mycobacterium tuberculosis Probable oxidoreductase 0.028 0.1206 0.2142
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0067 0.012
Mycobacterium tuberculosis Probable dehydrogenase 0.0252 0.1068 0.1893
Mycobacterium ulcerans penicillin-binding protein DacC 0.0155 0.0596 0.0705
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.028 0.1206 0.2142
Echinococcus granulosus chromobox protein 1 0.0084 0.0247 0.0377
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.028 0.1206 0.1225
Schistosoma mansoni rotamase 0.004 0.0034 0.006
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.0029 0.0132
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0194 0.0785 0.0939
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0084 0.0151
Loa Loa (eye worm) glutaminase 0.031 0.1351 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0111 0.0377 0.0639
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.004 0.0034 0.0123
Plasmodium falciparum thioredoxin reductase 0.0111 0.0377 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.09 0.423 0.5189
Wolbachia endosymbiont of Brugia malayi D-alanyl-D-alanine carboxypeptidase 0.0155 0.0596 0.0675
Loa Loa (eye worm) thioredoxin reductase 0.0111 0.0377 0.2698
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0178 0.0706 0.1237
Giardia lamblia NADH oxidase lateral transfer candidate 0.0038 0.0025 0.5
Toxoplasma gondii thioredoxin reductase 0.0111 0.0377 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.0247 0.1109
Loa Loa (eye worm) glutathione reductase 0.0111 0.0377 0.2698
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0252 0.1068 0.1893
Schistosoma mansoni hypothetical protein 0.0192 0.0775 0.4896
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.09 0.423 0.7627
Brugia malayi Thioredoxin reductase 0.0111 0.0377 0.2659
Mycobacterium tuberculosis Probable penicillin-binding protein DacB2 (D-alanyl-D-alanine carboxypeptidase) (DD-peptidase) (DD-carboxypeptidase) (PBP) (DD-t 0.0155 0.0596 0.1036
Brugia malayi chromobox protein homolog 3 0.0047 0.0067 0.032
Trichomonas vaginalis glutathione reductase, putative 0.0038 0.0025 0.0044
Brugia malayi Heterochromatin protein 1 0.0084 0.0247 0.1677
Echinococcus granulosus expressed protein 0.0449 0.2031 0.3403
Echinococcus granulosus chromobox protein 1 0.0084 0.0247 0.0377
Trichomonas vaginalis rotamase, putative 0.0039 0.0029 0.0052
Trichomonas vaginalis glutaminase, putative 0.031 0.1351 0.2423
Leishmania major trypanothione reductase 0.0111 0.0377 1
Schistosoma mansoni hypothetical protein 0.0192 0.0775 0.4896
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.1175 0.5575 0.6848
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0252 0.1068 0.1893
Trichomonas vaginalis rotamase, putative 0.004 0.0034 0.0061
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1698 0.8129 1
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.004 0.0034 0.007
Trypanosoma brucei trypanothione reductase 0.0111 0.0377 1
Trichomonas vaginalis mercuric reductase, putative 0.0038 0.0025 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0067 0.012
Treponema pallidum penicillin-binding protein (pbp-1) 0.1772 0.8487 0.8483
Treponema pallidum serine-type D-Ala-D-Ala carboxypeptidase (dacC) 0.0155 0.0596 0.0572
Echinococcus granulosus geminin 0.0192 0.0775 0.1274
Treponema pallidum penicillin-binding protein (pbp-2) 0.1175 0.5575 0.5564
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0084 1
Schistosoma mansoni glutaminase 0.031 0.1351 0.8647
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0411 0.1844 0.2508

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 135 nM Binding affinity towards melatonin receptor in chicken brain. ChEMBL. 8627603
Ki (binding) = 135 nM Binding affinity towards melatonin receptor in chicken brain. ChEMBL. 8627603
Ki (binding) = 789 nM Binding affinity to compete for 2-[125I]-iodomelatonin binding to chicken retinal membranes ChEMBL. 8411005
Ki (binding) = 789 nM Binding affinity of the compound towards melatonin receptor in Chicken retinal membranes ChEMBL. 8627603
Ki (binding) = 789 nM Binding affinity to compete for 2-[125I]-iodomelatonin binding to chicken retinal membranes ChEMBL. 8411005
Ki (binding) = 789 nM Binding affinity of the compound towards melatonin receptor in Chicken retinal membranes ChEMBL. 8627603
pRA (binding) = -2.36 Negative logarithm of relative affinity (pRA) towards melatonin receptor (relative to N-actyl-5-methoxytryptamine (aMT)) ChEMBL. 9748358
Relative affinity (binding) = 1380 Relative binding affinity to chicken retinal membranes compared to 2-[125I]-iodomelatonin. ChEMBL. 8411005

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

3 literature references were collected for this gene.

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