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  


Substructure search Similarity search

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

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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