Detailed information for compound 1385434

Basic information

Technical information
  • TDR Targets ID: 1385434
  • Name: 1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyr rolidine
  • MW: 247.376 | Formula: C16H25NO
  • H donors: 0 H acceptors: 0 LogP: 3.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1C)OCCN1CCCC1)C
  • InChi: 1S/C16H25NO/c1-13(2)16-7-6-15(12-14(16)3)18-11-10-17-8-4-5-9-17/h6-7,12-13H,4-5,8-11H2,1-3H3
  • InChiKey: BCKIDIWAYYOCIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(4-isopropyl-3-methyl-phenoxy)ethyl]pyrrolidine
  • 1-[2-(4-isopropyl-3-methylphenoxy)ethyl]pyrrolidine
  • 1-[2-(3-methyl-4-propan-2-yl-phenoxy)ethyl]pyrrolidine
  • MLS000113164
  • SMR000109070

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0144 0.4387 0.4387
Echinococcus granulosus chromobox protein 1 0.0084 0.2008 0.4512
Echinococcus multilocularis chromobox protein 1 0.0084 0.2008 0.4488
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0687 0.0619
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8626 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0105 0.0077
Brugia malayi jmjC domain containing protein 0.0043 0.0365 0.0343
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1556 0.1735
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0144 0.4387 1
Brugia malayi Heterochromatin protein 1 0.0084 0.2008 0.2264
Loa Loa (eye worm) hypothetical protein 0.006 0.1067 0.1164
Schistosoma mansoni hypothetical protein 0.0041 0.0307 0.0545
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0144 0.4387 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3242 0.7347
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.2008 0.2264
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0618 0.1265
Leishmania major eukaryotic translation initiation factor-like protein 0.0144 0.4387 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3242 0.7358
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0307 0.0275
Leishmania major eukaryotic translation initiation factor-like 0.0144 0.4387 0.5
Echinococcus granulosus chromobox protein 1 0.0084 0.2008 0.4512
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0105 0.0077
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0105 0.0077
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0618 0.1303
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1061 0.1156
Brugia malayi Pre-SET motif family protein 0.0251 0.8626 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0105 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0545 0.0545
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0144 0.4387 0.5
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0144 0.4387 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0144 0.4387 0.4387
Brugia malayi translation initiation factor 4E 0.0144 0.4387 0.5045
Giardia lamblia PHD finger protein 15 0.0035 0.0072 0.5
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0144 0.4387 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0687 0.0687
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0545 0.0545
Loa Loa (eye worm) translation initiation factor 4E 0.0144 0.4387 0.5045
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0105 0.0077
Schistosoma mansoni chromobox protein 0.0084 0.2008 0.4488
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0105 0.0077
Brugia malayi jmjC domain containing protein 0.0115 0.3242 0.3706
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0545 0.0477
Schistosoma mansoni chromobox protein 0.0084 0.2008 0.4488
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0144 0.4387 0.4387
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0365 0.0343
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0144 0.4387 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1061 0.1156
Brugia malayi chromobox protein homolog 3 0.0047 0.0545 0.0553
Onchocerca volvulus 0.0037 0.0142 0.007
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0365 0.0679
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0105 0.0121
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1061 0.1156
Echinococcus multilocularis chromobox protein 1 0.0084 0.2008 0.4488
Plasmodium falciparum phd finger protein, putative 0.0035 0.0072 0.5
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2008 0.2008
Loa Loa (eye worm) hypothetical protein 0.0047 0.0545 0.0553
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0365 0.0679
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0144 0.4387 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0105 0.0039
Echinococcus granulosus peregrin 0.0035 0.0072 0.0044
Loa Loa (eye worm) hypothetical protein 0.0037 0.0142 0.0082
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0365 0.0721
Loa Loa (eye worm) hypothetical protein 0.0041 0.0307 0.0275
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0687 0.0687
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0105 0.0077
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2304 0.5173
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2008 0.2008
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0144 0.4387 1
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0144 0.4387 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.0105 0.0039
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0072 0.0044
Onchocerca volvulus 0.005 0.065 0.0583
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0144 0.4387 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0144 0.4387 0.4387
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0365 0.0679
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.065 0.134
Loa Loa (eye worm) hypothetical protein 0.006 0.1061 0.1156

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 8.9125 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) 10 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
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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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