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