Detailed information for compound 1450822

Basic information

Technical information
  • TDR Targets ID: 1450822
  • Name: methyl 4-[2-[(2-methoxyphenyl)amino]-4,4-dime thyl-6-oxo-1-cyclohexenyl]-4-oxobutanoate
  • MW: 359.416 | Formula: C20H25NO5
  • H donors: 1 H acceptors: 3 LogP: 3.16 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCC(=O)C1=C(Nc2ccccc2OC)CC(CC1=O)(C)C
  • InChi: 1S/C20H25NO5/c1-20(2)11-14(21-13-7-5-6-8-17(13)25-3)19(16(23)12-20)15(22)9-10-18(24)26-4/h5-8,21H,9-12H2,1-4H3
  • InChiKey: SRNMTKWBDJHRBZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-[2-[(2-methoxyphenyl)amino]-4,4-dimethyl-6-oxo-1-cyclohexenyl]-4-oxo-butanoate
  • 4-[2-[(2-methoxyphenyl)amino]-4,4-dimethyl-6-oxo-1-cyclohexenyl]-4-oxobutanoic acid methyl ester
  • 4-keto-4-[6-keto-2-[(2-methoxyphenyl)amino]-4,4-dimethyl-1-cyclohexenyl]butyric acid methyl ester
  • MLS000535038
  • ZINC01075624
  • A3112/0131838
  • SMR000142475
  • methyl 4-{2-[(2-methoxyphenyl)amino]-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl}-4-oxobutanoate

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 survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Brugia malayi MH2 domain containing protein 0.0368 0.9224 0.9209
Toxoplasma gondii type I fatty acid synthase, putative 0.0038 0.0512 0.2121
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0042 0.0641 0.172
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0079 0.16 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0056 0.0999 0.481
Mycobacterium ulcerans thioesterase 0.0044 0.0681 0.2064
Schistosoma mansoni hypothetical protein 0.0094 0.1994 0.1845
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0053 0.0913 0.4065
Mycobacterium ulcerans thioesterase TesA 0.0044 0.0681 0.2064
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0296 0.7334 0.729
Onchocerca volvulus Fatty acid synthase homolog 0.0095 0.2029 1
Brugia malayi TAR-binding protein 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0301 0.0142
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.7047 0.6991
Mycobacterium ulcerans polyketide synthase 0.0053 0.0913 0.4065
Brugia malayi RNA recognition motif domain containing protein 0.0398 1 1
Leishmania major hypothetical protein, conserved 0.0078 0.1578 0.5
Loa Loa (eye worm) hypothetical protein 0.0203 0.4862 0.4778
Brugia malayi hypothetical protein 0.0286 0.7047 0.6991
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.1578 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0078 0.1578 0.5
Schistosoma mansoni tar DNA-binding protein 0.0398 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0051 0.087 0.5436
Mycobacterium ulcerans Type I modular polyketide synthase 0.0053 0.0913 0.4065
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.1578 0.5
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0049 0.0821 0.5131
Loa Loa (eye worm) MH2 domain-containing protein 0.0368 0.9224 0.9211
Loa Loa (eye worm) TAR-binding protein 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.1578 0.144
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0296 0.7334 0.7284
Loa Loa (eye worm) transcription factor SMAD2 0.0368 0.9224 0.9211
Brugia malayi Latrophilin receptor protein 2 0.0094 0.1994 0.1845
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.003 0.0313 0.1953
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.7047 0.6991
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0053 0.0913 0.5702
Mycobacterium ulcerans Type I modular polyketide synthase 0.0053 0.0913 0.4065
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0056 0.0999 0.481
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0398 1 1
Schistosoma mansoni tar DNA-binding protein 0.0398 1 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0056 0.0999 0.6242
Mycobacterium tuberculosis Probable thioesterase TesA 0.0044 0.0681 0.4254
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0056 0.0999 0.481
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0034 0.0424 0.1472
Plasmodium vivax ataxin-2 like protein, putative 0.0078 0.1578 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0094 0.1994 0.1862
Onchocerca volvulus 0.0058 0.1057 0.1951
Schistosoma mansoni hypothetical protein 0.0203 0.4862 0.4767
Brugia malayi latrophilin 2 splice variant baaae 0.0203 0.4862 0.4767
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0053 0.0913 0.4065
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0183 0.0022
Loa Loa (eye worm) RNA binding protein 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.0296 0.7334 0.729
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0094 0.1994 0.1845
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0094 0.1994 0.1845
Schistosoma mansoni tar DNA-binding protein 0.0398 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0094 0.1994 0.1845
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0094 0.1994 0.1845
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0079 0.16 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.1057 0.089
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0053 0.0913 0.0743
Mycobacterium ulcerans Type I modular polyketide synthase 0.0053 0.0913 0.4065
Brugia malayi hypothetical protein 0.0078 0.1578 0.1421
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1057 0.089
Plasmodium falciparum ataxin-2 like protein, putative 0.0078 0.1578 0.5
Echinococcus multilocularis GPCR, family 2 0.0094 0.1994 0.1845
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0044 0.0681 0.2064
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0021 0.0084 0.0527
Schistosoma mansoni tar DNA-binding protein 0.0398 1 1
Schistosoma mansoni hypothetical protein 0.0058 0.1057 0.089
Mycobacterium ulcerans polyketide synthase 0.0056 0.0999 0.481
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0056 0.0999 0.481
Onchocerca volvulus 0.0092 0.1942 0.9285
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.01 0.2158 0.2011
Toxoplasma gondii type I fatty acid synthase, putative 0.0056 0.0999 0.5719
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0042 0.0641 0.172
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0038 0.0521 0.3255
Loa Loa (eye worm) hypothetical protein 0.0089 0.1858 0.1724
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0056 0.0999 0.6242
Mycobacterium leprae Probable polyketide synthase Pks1 0.0056 0.0999 0.481
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0049 0.0821 0.0671
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0042 0.0641 0.172
Loa Loa (eye worm) fatty acid synthase 0.0052 0.0894 0.0745
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0053 0.0913 0.5702
Schistosoma mansoni hypothetical protein 0.0094 0.1994 0.1845
Brugia malayi AMP-binding enzyme family protein 0.0049 0.0821 0.065
Echinococcus multilocularis tar DNA binding protein 0.0398 1 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0079 0.16 1
Echinococcus granulosus tar DNA binding protein 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.1994 0.1862
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0043 0.0659 0.4119
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0053 0.0913 0.4065
Mycobacterium leprae Polyketide synthase Pks13 0.0079 0.16 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0094 0.1994 0.1845
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0183 0.0022
Schistosoma mansoni hypothetical protein 0.0094 0.1994 0.1845
Toxoplasma gondii LsmAD domain-containing protein 0.0078 0.1578 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0296 0.7334 0.7284
Trypanosoma cruzi PAB1-binding protein , putative 0.0078 0.1578 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.0444 0.0266
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0051 0.087 0.5436
Schistosoma mansoni tar DNA-binding protein 0.0398 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0053 0.0913 0.5702
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.0444 0.0266
Loa Loa (eye worm) hypothetical protein 0.0286 0.7047 0.6998
Schistosoma mansoni hypothetical protein 0.0094 0.1994 0.1845
Schistosoma mansoni hypothetical protein 0.0035 0.0444 0.0266
Echinococcus granulosus GPCR family 2 0.0094 0.1994 0.1845
Loa Loa (eye worm) Smad1 0.0025 0.0183 0.0022
Brugia malayi hypothetical protein 0.005 0.085 0.0679
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0056 0.0999 0.6242

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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