Detailed information for compound 1435807

Basic information

Technical information
  • TDR Targets ID: 1435807
  • Name: N-methyl-N-[(2-nitrophenyl)methyl]-2-phenylet hanamine
  • MW: 270.326 | Formula: C16H18N2O2
  • H donors: 0 H acceptors: 2 LogP: 3.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccccc1[N+](=O)[O-])CCc1ccccc1
  • InChi: 1S/C16H18N2O2/c1-17(12-11-14-7-3-2-4-8-14)13-15-9-5-6-10-16(15)18(19)20/h2-10H,11-13H2,1H3
  • InChiKey: HAGQRWCVAFWKIM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-ethanamine
  • methyl-(2-nitrobenzyl)-(2-phenylethyl)amine
  • Oprea1_627594
  • MLS000532565
  • N-methyl-N-(2-nitrobenzyl)-2-phenylethanamine
  • SMR000137504

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0041 0.1287 0.1287
Loa Loa (eye worm) hypothetical protein 0.0085 0.4056 0.4056
Schistosoma mansoni hypothetical protein 0.0025 0.0271 0.0774
Loa Loa (eye worm) hypothetical protein 0.006 0.2479 0.2479
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0271 0.0271
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1287 0.0737
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0415 0.0415
Brugia malayi Bromodomain containing protein 0.0091 0.4379 0.4024
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.3223 0.3223
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2479 0.2004
Echinococcus multilocularis muscleblind protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1934 0.1934
Schistosoma mansoni bromodomain containing protein 0.0076 0.3493 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0191 0.0191
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0046 0.0046
Brugia malayi Bromodomain containing protein 0.0046 0.1606 0.1076
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0415 0.1188
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0415 0.0415
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1427 0.1427
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1611 0.1611
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2479 0.2479
Echinococcus granulosus zinc finger protein 0.0024 0.0191 0.0191
Schistosoma mansoni zinc finger protein 0.0024 0.0191 0.0546
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2479 0.2004
Loa Loa (eye worm) hypothetical protein 0.0049 0.179 0.179
Schistosoma mansoni hypothetical protein 0.0041 0.1287 0.3683
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1427 0.1427
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.3223 0.3223
Echinococcus granulosus muscleblind protein 0.018 1 1
Loa Loa (eye worm) hypothetical protein 0.018 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 4.1475 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 (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 79.4328 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.

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