Detailed information for compound 173030

Basic information

Technical information
  • TDR Targets ID: 173030
  • Name: N-(4,9-dimethoxy-2,3-dihydro-1H-phenalen-2-yl )acetamide
  • MW: 285.338 | Formula: C17H19NO3
  • H donors: 1 H acceptors: 1 LogP: 2.79 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c3c1CC(NC(=O)C)Cc3c(cc2)OC
  • InChi: 1S/C17H19NO3/c1-10(19)18-12-8-13-15(20-2)6-4-11-5-7-16(21-3)14(9-12)17(11)13/h4-7,12H,8-9H2,1-3H3,(H,18,19)
  • InChiKey: OFAWPCDIYXXTFH-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(4,9-dimethoxy-2,3-dihydro-1H-phenalen-2-yl)ethanamide

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 Melatonin receptor   346 aa 298 aa 20.5 %
Onchocerca volvulus Melatonin receptor   346 aa 279 aa 23.7 %
Onchocerca volvulus Melatonin receptor   346 aa 343 aa 22.4 %
Loa Loa (eye worm) hypothetical protein Melatonin receptor   346 aa 292 aa 25.3 %
Schistosoma mansoni neuropeptide receptor Melatonin receptor   346 aa 284 aa 21.1 %
Loa Loa (eye worm) hypothetical protein Melatonin receptor   346 aa 325 aa 25.8 %
Brugia malayi putative neuropeptide receptor NPR1 Melatonin receptor   346 aa 295 aa 25.8 %
Echinococcus granulosus neuropeptide receptor Melatonin receptor   346 aa 303 aa 29.7 %
Onchocerca volvulus Phospholipase d-related homolog Melatonin receptor   346 aa 295 aa 19.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Melatonin receptor   346 aa 307 aa 21.2 %
Echinococcus multilocularis neuropeptide receptor Melatonin receptor   346 aa 303 aa 28.7 %
Echinococcus granulosus allatostatin A receptor Melatonin receptor   346 aa 325 aa 20.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Melatonin receptor   346 aa 315 aa 24.8 %
Schistosoma japonicum Rhodopsin, putative Melatonin receptor   346 aa 285 aa 27.0 %
Onchocerca volvulus Melatonin receptor   346 aa 302 aa 19.2 %
Loa Loa (eye worm) neuropeptide F receptor Melatonin receptor   346 aa 299 aa 20.1 %
Onchocerca volvulus Melatonin receptor   346 aa 307 aa 21.5 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Melatonin receptor   346 aa 323 aa 22.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Melatonin receptor   346 aa 349 aa 23.2 %
Echinococcus multilocularis allatostatin A receptor Melatonin receptor   346 aa 325 aa 21.2 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Melatonin receptor   346 aa 307 aa 22.1 %
Schistosoma mansoni neuropeptide receptor Melatonin receptor   346 aa 290 aa 27.6 %
Onchocerca volvulus Melatonin receptor   346 aa 285 aa 26.7 %
Onchocerca volvulus Melatonin receptor   346 aa 308 aa 22.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Melatonin receptor   346 aa 288 aa 28.8 %
Schistosoma mansoni peptide (allatostatin)-like receptor Melatonin receptor   346 aa 298 aa 21.5 %
Onchocerca volvulus Putative beta-1,3-glucuronyltransferase Melatonin receptor   346 aa 363 aa 22.9 %
Onchocerca volvulus Melatonin receptor   346 aa 300 aa 23.0 %
Candida albicans similar to S. cerevisiae a-factor receptor STE3 (YKL178C) Melatonin receptor   346 aa 291 aa 24.4 %
Echinococcus granulosus thyrotropin releasing hormone receptor Melatonin receptor   346 aa 323 aa 22.0 %
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 330 aa 21.8 %
Schistosoma mansoni adenoreceptor Melatonin receptor   346 aa 309 aa 24.3 %
Schistosoma mansoni opsin-like receptor Melatonin receptor   346 aa 327 aa 23.5 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Melatonin receptor   346 aa 325 aa 22.8 %
Onchocerca volvulus Melatonin receptor   346 aa 297 aa 23.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Melatonin receptor   346 aa 350 aa 23.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Melatonin receptor   346 aa 340 aa 22.6 %
Onchocerca volvulus Melatonin receptor   346 aa 309 aa 18.8 %
Echinococcus granulosus tachykinin peptides receptor 99D Melatonin receptor   346 aa 308 aa 23.1 %
Echinococcus multilocularis G-protein coupled receptor, putative Melatonin receptor   346 aa 295 aa 20.0 %
Brugia malayi G-protein coupled receptor Melatonin receptor   346 aa 313 aa 24.0 %
Brugia malayi GnHR receptor homolog Melatonin receptor   346 aa 310 aa 21.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis biotin carboxylase 0.3337 0.2114 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.9309 0.9578 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.3675 0.2536 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.3675 0.2536 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.3675 0.2536 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.9647 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.3675 0.2536 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3675 0.2536 0.1741
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.6981 0.6669 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.9647 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.9647 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1645 0 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3675 0.2536 0.1741
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.3675 0.2536 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.3675 0.2536 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.9309 0.9578 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1645 0 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.5972 0.5408 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.3675 0.2536 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.3675 0.2536 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.9647 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.6981 0.6669 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.9647 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.9647 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.7 nM In vitro binding affinity against melatonin receptor using 2-[125I]-iodomelatonin (0.05 nM) and chiken brain membranes ChEMBL. 8759629
Ki (binding) = 0.7 nM In vitro binding affinity against melatonin receptor using 2-[125I]-iodomelatonin (0.05 nM) and chiken brain membranes ChEMBL. 8759629
pRA (binding) = -0.18 Negative logarithm of relative affinity (pRA) towards melatonin receptor (relative to N-actyl-5-methoxytryptamine (aMT)) ChEMBL. 9748358

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

2 literature references were collected for this gene.

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