Detailed information for compound 1575124

Basic information

Technical information
  • TDR Targets ID: 1575124
  • Name: (2-methoxyphenyl)methyl 3-methyl-2-[(4-methyl benzoyl)amino]butanoate
  • MW: 355.428 | Formula: C21H25NO4
  • H donors: 1 H acceptors: 2 LogP: 4.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1COC(=O)C(C(C)C)NC(=O)c1ccc(cc1)C
  • InChi: 1S/C21H25NO4/c1-14(2)19(22-20(23)16-11-9-15(3)10-12-16)21(24)26-13-17-7-5-6-8-18(17)25-4/h5-12,14,19H,13H2,1-4H3,(H,22,23)
  • InChiKey: NEBKICIKSTXQNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-methyl-2-[[(4-methylphenyl)-oxomethyl]amino]butanoic acid (2-methoxyphenyl)methyl ester
  • 3-methyl-2-[(4-methylbenzoyl)amino]butyric acid (2-methoxybenzyl) ester
  • (2-methoxyphenyl)methyl 3-methyl-2-[(4-methylphenyl)carbonylamino]butanoate
  • T5528269

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No 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
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
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0283 0.2154 0.2154
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0377 0.301 0.301
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0095 0.0085
Trypanosoma cruzi C-14 sterol reductase, putative 0.0094 0.0414 0.0414
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0183 0.1231 0.1767
Schistosoma mansoni hypothetical protein 0.0166 0.1076 0.4933
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0283 0.2154 0.2154
Trypanosoma brucei Emopamil binding protein, putative 0.0283 0.2154 0.1815
Trypanosoma brucei Sterol methyltransferase, putative 0.0377 0.301 0.2708
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0789 0.6796 1
Schistosoma mansoni Lamin B receptor (ERG24) 0.0094 0.0414 0.1789
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0095 0.5
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0377 0.301 0.301
Loa Loa (eye worm) hypothetical protein 0.0053 0.0037 0.0037
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0095 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0095 0.0272
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase 0.0184 0.1237 0.1205
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0196 0.1356 0.0982
Schistosoma mansoni hypothetical protein 0.0282 0.2142 1
Echinococcus multilocularis lamin b receptor 0.0094 0.0414 0.0557
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0095 0.0272
Leishmania major sterol 24-c-methyltransferase, putative 0.0377 0.301 0.301
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0105 0.0105
Echinococcus granulosus geminin 0.0166 0.1076 0.2319
Loa Loa (eye worm) MBCTL1 0.0053 0.0037 0.0037
Trypanosoma cruzi Emopamil binding protein, putative 0.0283 0.2154 0.2154
Brugia malayi hypothetical protein 0.0232 0.1678 0.1647
Echinococcus granulosus tm gpcr rhodopsin 0.054 0.4515 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0105 0.0068
Loa Loa (eye worm) hypothetical protein 0.1138 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0095 0.5
Leishmania major lanosterol synthase, putative 0.0323 0.2517 0.2517
Leishmania major C-8 sterol isomerase-like protein 0.1138 1 1
Schistosoma mansoni hypothetical protein 0.0166 0.1076 0.4933
Loa Loa (eye worm) hypothetical protein 0.006 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0582 0.4892 0.4892
Loa Loa (eye worm) hypothetical protein 0.0232 0.1678 0.1678
Trypanosoma brucei C-8 sterol isomerase, putative 0.1138 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0105 0.0068
Trypanosoma cruzi lanosterol synthase, putative 0.0344 0.2707 0.2707
Leishmania major sterol 24-c-methyltransferase, putative 0.0377 0.301 0.301
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0377 0.301 0.301
Echinococcus granulosus lamin b receptor 0.0094 0.0414 0.0841
Echinococcus multilocularis geminin 0.0166 0.1076 0.1537
Leishmania major hypothetical protein, conserved 0.0283 0.2154 0.2154
Trypanosoma cruzi lanosterol synthase, putative 0.0344 0.2707 0.2707
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0095 0.0095
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0283 0.2154 0.2154
Trypanosoma brucei lanosterol synthase 0.0344 0.2707 0.2392
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.1678 0.3665
Leishmania major C-14 sterol reductase, putative 0.0094 0.0414 0.0414
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0095 0.5
Onchocerca volvulus 0.0283 0.2154 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.054 0.4515 0.6625
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0377 0.301 0.2708
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.0212 0.1495 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0183 0.1231 0.2667
Trypanosoma cruzi C-14 sterol reductase, putative 0.0094 0.0414 0.0414
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1138 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0095 0.0128
Loa Loa (eye worm) hypothetical protein 0.0184 0.1237 0.1237
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0377 0.301 0.2708
Trypanosoma cruzi Emopamil binding protein, putative 0.0283 0.2154 0.2154
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.1678 0.2428

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 20.5962 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) 79.4328 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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