Detailed information for compound 1420530

Basic information

Technical information
  • TDR Targets ID: 1420530
  • Name: [2-[(2,6-dimethylphenyl)amino]-2-oxoethyl] (E )-3-(4-methoxyphenyl)prop-2-enoate
  • MW: 339.385 | Formula: C20H21NO4
  • H donors: 1 H acceptors: 2 LogP: 3.8 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=C/C(=O)OCC(=O)Nc1c(C)cccc1C
  • InChi: 1S/C20H21NO4/c1-14-5-4-6-15(2)20(14)21-18(22)13-25-19(23)12-9-16-7-10-17(24-3)11-8-16/h4-12H,13H2,1-3H3,(H,21,22)/b12-9+
  • InChiKey: WPPMGXQRDDNNBH-FMIVXFBMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2,6-dimethylphenyl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
  • [2-[(2,6-dimethylphenyl)amino]-2-oxo-ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
  • [2-[(2,6-dimethylphenyl)amino]-2-oxo-ethyl] 3-(4-methoxyphenyl)prop-2-enoate
  • 3-(4-methoxyphenyl)prop-2-enoic acid [2-[(2,6-dimethylphenyl)amino]-2-oxoethyl] ester
  • (E)-3-(4-methoxyphenyl)prop-2-enoic acid [2-[(2,6-dimethylphenyl)amino]-2-oxoethyl] ester
  • 3-(4-methoxyphenyl)acrylic acid [2-[(2,6-dimethylphenyl)amino]-2-keto-ethyl] ester
  • (E)-3-(4-methoxyphenyl)acrylic acid [2-[(2,6-dimethylphenyl)amino]-2-keto-ethyl] ester
  • MLS001004907
  • SMR000348463
  • T0512-1840
  • ZINC03311537

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
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
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.2347 0.2786
Schistosoma mansoni hypothetical protein 0.0205 0.8423 1
Schistosoma mansoni cpg binding protein 0.0028 0.0898 0.1067
Echinococcus multilocularis zinc finger protein 0.0022 0.0624 0.0624
Schistosoma mansoni cpg binding protein 0.0032 0.105 0.1246
Echinococcus granulosus survival motor neuron protein 1 0.0242 1 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.0854 0.354
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0575 0.2332
Loa Loa (eye worm) hypothetical protein 0.0072 0.2783 0.273
Brugia malayi AMP-binding enzyme family protein 0.0008 0.0036 0.0007
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.1268 0.1268
Brugia malayi PHD-finger family protein 0.0027 0.0856 0.0829
Mycobacterium ulcerans thioesterase 0.0021 0.0606 0.2467
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.0787 0.581
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.2371 0.2371
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.2347 0.2347
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.2347 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0038 0.1323 0.5569
Schistosoma mansoni hypothetical protein 0.0016 0.0369 0.0438
Echinococcus multilocularis cpg binding protein 0.0032 0.105 0.105
Loa Loa (eye worm) hypothetical protein 0.0153 0.6208 0.618
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0008 0.0036 0.0029
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.2347 1
Trypanosoma cruzi ISWI complex protein 0.0016 0.0369 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0787 0.3268
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0472 0.056
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0753 0.0753
Echinococcus multilocularis muscleblind protein 0.0153 0.6208 0.6208
Onchocerca volvulus 0.0044 0.159 0.8037
Mycobacterium leprae Probable polyketide synthase Pks1 0.0027 0.0854 0.6337
Mycobacterium ulcerans polyketide synthase 0.0025 0.0787 0.3249
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0021 0.059 0.2416
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0038 0.1323 0.5582
Mycobacterium ulcerans polyketide synthase 0.0027 0.0854 0.354
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0575 0.2332
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0787 0.3249
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.0787 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0027 0.0854 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0038 0.1323 0.5582
Brugia malayi Muscleblind-like protein 0.0153 0.6208 0.6196
Echinococcus granulosus geminin 0.0205 0.8423 0.8423
Mycobacterium leprae Polyketide synthase Pks13 0.0038 0.1323 1
Schistosoma mansoni zinc finger protein 0.0022 0.0624 0.074
Schistosoma mansoni cpg binding protein 0.0032 0.105 0.1246
Schistosoma mansoni hypothetical protein 0.0021 0.0602 0.0714
Echinococcus granulosus muscleblind protein 0.0153 0.6208 0.6208
Loa Loa (eye worm) hypothetical protein 0.0014 0.031 0.0239
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.2071 0.8682
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0753 0.0894
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.0472 0.0472
Trypanosoma cruzi ISWI complex protein 0.0016 0.0369 0.5
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0472 0.0402
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0027 0.0854 0.354
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0716 0.0688
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0446 0.0529
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.0606 0.4398
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0048 0.1758 0.1733
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0151 0.0122
Loa Loa (eye worm) hypothetical protein 0.0042 0.1477 0.1414
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.0787 0.3268
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0898 0.0832
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0027 0.0854 0.3559
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0472 0.056
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0024 0.0716 0.2961
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.0475 0.1068
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0025 0.0754 0.3125
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.2347 0.2347
Loa Loa (eye worm) hypothetical protein 0.0153 0.6208 0.618
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.2347 0.2786
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.2347 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0787 0.3249
Echinococcus multilocularis geminin 0.0205 0.8423 0.8423
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0024 0.0716 0.0648
Echinococcus granulosus cpg binding protein 0.0032 0.105 0.105
Onchocerca volvulus 0.0028 0.0898 0.1679
Brugia malayi Bromodomain containing protein 0.0078 0.3037 0.3016
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0602 0.0533
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0446 0.0529
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.0606 0.2489
Schistosoma mansoni hypothetical protein 0.0049 0.1803 0.2141
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.0787 0.076
Onchocerca volvulus Fatty acid synthase homolog 0.0046 0.1657 0.8656
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.2371 0.2371
Schistosoma mansoni hypothetical protein 0.0205 0.8423 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.1803 0.1779
Echinococcus multilocularis muscleblind protein 1 0.0153 0.6208 0.6208
Brugia malayi Bromodomain containing protein 0.0039 0.1371 0.1345
Loa Loa (eye worm) acyl carrier protein 0.0012 0.0202 0.013
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0446 0.0446
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.2239 0.2658
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0073 0.0073
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0076 0.0199
Leishmania major hypothetical protein, conserved 0.0016 0.0369 0.1465
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0141 0.0482
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0027 0.0854 0.6337
Toxoplasma gondii type I fatty acid synthase, putative 0.0027 0.0854 0.2879
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.0787 0.3268
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0753 0.0753
Schistosoma mansoni bromodomain containing protein 0.0066 0.2527 0.3
Loa Loa (eye worm) hypothetical protein 0.0039 0.1374 0.1311
Loa Loa (eye worm) fatty acid synthase 0.0025 0.0773 0.0705
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0787 0.3249
Loa Loa (eye worm) hypothetical protein 0.0242 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0073 0.0073
Mycobacterium ulcerans thioesterase TesA 0.0021 0.0606 0.2467
Loa Loa (eye worm) hypothetical protein 0.0018 0.0472 0.0402
Brugia malayi CXXC zinc finger family protein 0.0028 0.0898 0.0871
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0575 0.4155
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.2347 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0787 0.3249
Echinococcus granulosus zinc finger protein 0.0022 0.0624 0.0624
Schistosoma mansoni survival motor neuron protein 0.0049 0.1803 0.2141
Mycobacterium ulcerans polyketide synthase Pks9 0.0017 0.042 0.166
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0017 0.042 0.166
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0017 0.042 0.2941
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0027 0.0854 0.3559
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0027 0.0854 0.3559
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0025 0.0754 0.3125
Mycobacterium ulcerans fatty acid synthase Fas 0.0008 0.0044 0.0031
Schistosoma mansoni methyltransferase-related 0.0008 0.003 0.0035
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.003 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.2347 1
Trypanosoma brucei ISWI complex protein 0.0016 0.0369 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0482 0.1951
Onchocerca volvulus 0.0049 0.1803 1
Giardia lamblia Methyltransferase like 2 0.0008 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1524 0.1462
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0446 0.0446
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.1268 0.1268
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.0472 0.0472
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0008 0.0044 0.006
Schistosoma mansoni zinc finger protein 0.0016 0.0369 0.0438
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.2347 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1628 0.1567
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0319 0.125
Echinococcus multilocularis survival motor neuron protein 1 0.0242 1 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0406 0.0741

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6626 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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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