Detailed information for compound 655672

Basic information

Technical information
  • TDR Targets ID: 655672
  • Name: 3-[2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl] -1-ethylindole-2-carboxylic acid
  • MW: 382.41 | Formula: C21H22N2O5
  • H donors: 2 H acceptors: 3 LogP: 2.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)Cc1c(C(=O)O)n(c2c1cccc2)CC)OC
  • InChi: 1S/C21H22N2O5/c1-4-23-17-8-6-5-7-14(17)15(20(23)21(25)26)12-19(24)22-16-11-13(27-2)9-10-18(16)28-3/h5-11H,4,12H2,1-3H3,(H,22,24)(H,25,26)
  • InChiKey: BKUMZAUQCVPDNI-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[2-[(2,5-dimethoxyphenyl)amino]-2-oxo-ethyl]-1-ethyl-indole-2-carboxylic acid
  • 3-[2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl]-1-ethyl-2-indolecarboxylic acid
  • 3-[2-[(2,5-dimethoxyphenyl)amino]-2-keto-ethyl]-1-ethyl-indole-2-carboxylic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans thioesterase TesA 0.0021 0.3337 0.443
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0657 0.0657
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.4773 0.6357
Loa Loa (eye worm) acyl carrier protein 0.0011 0.0995 0.0423
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.4383 0.5856
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0657 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0657 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0657 0.0657
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0657 0.0657
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0657 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.4383 0.5834
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0657 0.0657
Loa Loa (eye worm) hypothetical protein 0.0014 0.1625 0.1211
Mycobacterium ulcerans thioesterase 0.0021 0.3337 0.443
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.3971 0.4147
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.7486 1
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0657 0.0657
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.7486 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.8648 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0657 0.0657
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.3971 0.5305
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.2258 0.2941
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.7486 1
Schistosoma mansoni coup transcription factor 0.001 0.0657 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.4383 0.5856
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.4383 0.4383
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.1676 0.224
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.3337 0.4398
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0657 0.0657
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0657 0.0657
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0657 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0008 0.0081 0.0108
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0657 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0657 0.0657
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.3157 0.4188
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0657 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0657 0.0657
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.4383 0.5834
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0657 0.0657
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.4773 0.6337
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0657 0.0657
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0657 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.324 0.4329
Brugia malayi nuclear hormone receptor 0.001 0.0657 0.0657
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.7486 1
Mycobacterium ulcerans polyketide synthase 0.0025 0.4383 0.5834
Onchocerca volvulus 0.0043 0.9028 0.9555
Giardia lamblia Methyltransferase like 2 0.0007 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0657 0.0657
Schistosoma mansoni thyroid hormone receptor 0.001 0.0657 1
Leishmania major hypothetical protein, conserved 0.0007 0 0.5
Brugia malayi AMP-binding enzyme family protein 0.0023 0.3971 0.3971
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0657 0.5
Mycobacterium ulcerans fatty acid synthase Fas 0.0008 0.0081 0.0056
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.2576 0.3708
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.4191 0.5599
Trichomonas vaginalis conserved hypothetical protein 0.0007 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.4773 0.6376
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0657 0.5
Echinococcus granulosus FTZ F1 alpha 0.001 0.0657 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0657 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0657 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0657 0.0657
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0657 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0657 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0657 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.4773 0.6337
Onchocerca volvulus 0.0023 0.3971 0.3783
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0657 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.4773 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.4383 0.581
Schistosoma mansoni thyroid hormone receptor 0.001 0.0657 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0657 1
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.0647 0.0864
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0657 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.4383 0.5834
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0657 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0657 1
Brugia malayi nuclear receptor NHR-88 0.001 0.0657 0.0657
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0657 1
Onchocerca volvulus Fatty acid synthase homolog 0.0045 0.9418 1
Schistosoma mansoni nuclear hormone receptor 0.001 0.0657 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0657 0.0657
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0657 0.0657
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.3157 0.4155
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0657 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.4383 0.5834
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.4773 1
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.2616 0.3495
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0008 0.0039 0.0052
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.3337 0.4459
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0657 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.4773 0.6376
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.4191 0.5599
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0657 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0657 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.2258 0.2981
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.3157 0.4188
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.4383 0.581
Loa Loa (eye worm) fatty acid synthase 0.0024 0.43 0.4558
Brugia malayi ecdysteroid receptor 0.001 0.0657 0.0657
Brugia malayi steroid hormone receptor 0.001 0.0657 0.0657
Brugia malayi AMP-binding enzyme family protein 0.0008 0.0039 0.0039
Mycobacterium ulcerans polyketide synthase 0.0026 0.4773 0.6357
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0657 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.218 0.2574
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0657 0.5
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.4773 0.6357
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0267 0.0356
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.4773 0.6376
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.2258 0.2981
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.4383 0.5856

Activities

No activities found for this compound.

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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