Detailed information for compound 1394053

Basic information

Technical information
  • TDR Targets ID: 1394053
  • Name: N-cycloheptyl-2-(2-methoxyphenyl)acetamide
  • MW: 261.359 | Formula: C16H23NO2
  • H donors: 1 H acceptors: 1 LogP: 3.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CC(=O)NC1CCCCCC1
  • InChi: 1S/C16H23NO2/c1-19-15-11-7-6-8-13(15)12-16(18)17-14-9-4-2-3-5-10-14/h6-8,11,14H,2-5,9-10,12H2,1H3,(H,17,18)
  • InChiKey: CKQDXSSFFLKDFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cycloheptyl-2-(2-methoxyphenyl)ethanamide
  • 5738-37-4
  • BIM-0029786.P001
  • ST008832
  • CBMicro_029967
  • Oprea1_604074
  • ZINC00060807
  • MLS001181178
  • SMR000502184

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0066 0.1198 0.1406
Brugia malayi steroid hormone receptor 0.0066 0.1198 0.1406
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.852 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1198 0.1406
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0066 0.1198 0.1406
Echinococcus granulosus FTZ F1 alpha 0.0066 0.1198 0.1198
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0066 0.1198 0.1406
Trichomonas vaginalis set domain proteins, putative 0.0286 0.9894 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0066 0.1198 0.1211
Schistosoma mansoni retinoic acid receptor RXR 0.0066 0.1198 0.1795
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0066 0.1198 0.1198
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0066 0.1198 0.1406
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0066 0.1198 0.1406
Schistosoma mansoni nuclear hormone receptor 0.0066 0.1198 0.1795
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0066 0.1198 0.1198
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0066 0.1198 0.1406
Echinococcus multilocularis FTZ F1 alpha 0.0066 0.1198 0.1198
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0066 0.1198 0.1198
Loa Loa (eye worm) steroid hormone receptor 0.0066 0.1198 0.1406
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0066 0.1198 0.1198
Schistosoma mansoni hypothetical protein 0.0205 0.6672 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0066 0.1198 0.1406
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0066 0.1198 0.1406
Onchocerca volvulus Bile acid receptor homolog 0.0241 0.8102 0.8189
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0066 0.1198 0.1406
Onchocerca volvulus 0.0066 0.1198 0.1211
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0066 0.1198 0.1406
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0066 0.1198 0.1211
Brugia malayi nuclear hormone receptor 0.0066 0.1198 0.1406
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0066 0.1198 0.1198
Loa Loa (eye worm) hypothetical protein 0.0066 0.1198 0.1406
Echinococcus multilocularis ecdysone induced protein 78C 0.0289 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.852 1
Onchocerca volvulus 0.0286 0.9894 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0066 0.1198 0.1406
Loa Loa (eye worm) hypothetical protein 0.0066 0.1198 0.1406
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0066 0.1198 0.1406
Schistosoma mansoni steroid hormone receptor ad4bp 0.0066 0.1198 0.1795
Brugia malayi Nuclear hormone receptor-like 1 0.0066 0.1198 0.1406
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0066 0.1198 0.1198
Schistosoma mansoni hypothetical protein 0.0205 0.6672 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0066 0.1198 0.1198
Plasmodium vivax SET domain protein, putative 0.0036 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0066 0.1198 0.1198
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0066 0.1198 0.1406
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0066 0.1198 0.1406
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0257 0.8762 0.8762
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0066 0.1198 0.1406
Brugia malayi Steroid receptor seven-up type 2 0.0066 0.1198 0.1406
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0066 0.1198 0.1406
Echinococcus multilocularis geminin 0.0205 0.6672 0.6672
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0066 0.1198 0.1406
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0066 0.1198 0.1406
Schistosoma mansoni coup transcription factor 0.0066 0.1198 0.1795
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0066 0.1198 0.1406
Brugia malayi nuclear receptor NHR-88 0.0066 0.1198 0.1406
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0066 0.1198 0.1198
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0066 0.1198 0.1198
Loa Loa (eye worm) hypothetical protein 0.0066 0.1198 0.1406
Echinococcus granulosus geminin 0.0205 0.6672 0.6672
Schistosoma mansoni thyroid hormone receptor 0.0066 0.1198 0.1795
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0066 0.1198 0.1795
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0066 0.1198 0.1795
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0066 0.1198 0.1198
Loa Loa (eye worm) hypothetical protein 0.0066 0.1198 0.1406
Brugia malayi ecdysteroid receptor 0.0241 0.8102 0.9509
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0066 0.1198 0.1406
Loa Loa (eye worm) hypothetical protein 0.0241 0.8102 0.9509
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0066 0.1198 0.1795
Brugia malayi photoreceptor-specific nuclear receptor 0.0066 0.1198 0.1406
Loa Loa (eye worm) hypothetical protein 0.0066 0.1198 0.1406
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0257 0.8762 0.8762
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0066 0.1198 0.1795
Schistosoma mansoni RAR-like nuclear receptor 0.0066 0.1198 0.1795
Schistosoma mansoni thyroid hormone receptor 0.0066 0.1198 0.1795
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0066 0.1198 0.1198
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0066 0.1198 0.1198
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0066 0.1198 0.1406
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0066 0.1198 0.1795
Echinococcus multilocularis thyroid hormone receptor alpha 0.0066 0.1198 0.1198
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0066 0.1198 0.1795

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3264 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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