Detailed information for compound 1550523

Basic information

Technical information
  • TDR Targets ID: 1550523
  • Name: [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,3- dimethoxyphenyl)prop-2-enoate
  • MW: 305.326 | Formula: C16H19NO5
  • H donors: 1 H acceptors: 2 LogP: 2.04 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(/C=C/C(=O)OCC(=O)NC2CC2)cccc1OC
  • InChi: 1S/C16H19NO5/c1-20-13-5-3-4-11(16(13)21-2)6-9-15(19)22-10-14(18)17-12-7-8-12/h3-6,9,12H,7-8,10H2,1-2H3,(H,17,18)/b9-6+
  • InChiKey: JEQHIUODJSYZLS-RMKNXTFCSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(cyclopropylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
  • [2-(cyclopropylamino)-2-oxo-ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
  • [2-(cyclopropylamino)-2-oxo-ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
  • (E)-3-(2,3-dimethoxyphenyl)prop-2-enoic acid [2-(cyclopropylamino)-2-oxoethyl] ester
  • 3-(2,3-dimethoxyphenyl)prop-2-enoic acid [2-(cyclopropylamino)-2-oxoethyl] ester
  • (E)-3-(2,3-dimethoxyphenyl)acrylic acid [2-(cyclopropylamino)-2-keto-ethyl] ester
  • 3-(2,3-dimethoxyphenyl)acrylic acid [2-(cyclopropylamino)-2-keto-ethyl] ester
  • T0509-7621
  • ZINC03247846

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
Loa Loa (eye worm) hypothetical protein 0.0042 0.3506 0.3941
Loa Loa (eye worm) hypothetical protein 0.0042 0.3506 0.3941
Brugia malayi steroid hormone receptor 0.0042 0.3506 0.3941
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0375 0.0375
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0027 0.12 0.1349
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0042 0.3506 0.3941
Brugia malayi Cytochrome P450 family protein 0.0032 0.1994 0.2241
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0022 0.0354 0.0398
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0042 0.3506 0.3941
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0042 0.3506 0.3941
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.3506 0.3941
Loa Loa (eye worm) hypothetical protein 0.0042 0.3506 0.3941
Entamoeba histolytica DNA repair and recombination protein, putative 0.0027 0.12 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0375 0.0422
Brugia malayi photoreceptor-specific nuclear receptor 0.0042 0.3506 0.3941
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.1994 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.1994 0.2241
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0076 0.8895 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0354 0.0398
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.3506 0.3941
Entamoeba histolytica hypothetical protein, conserved 0.0027 0.12 0.5
Giardia lamblia Rrm3p helicase 0.0027 0.12 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0071 0.8104 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.0375 0.0422
Schistosoma mansoni voltage-gated potassium channel 0.0083 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.3506 0.3941
Schistosoma mansoni thyroid hormone receptor 0.0042 0.3506 0.3506
Loa Loa (eye worm) hypothetical protein 0.0022 0.0375 0.0422
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0375 0.0422
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.3506 0.3941
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0022 0.0354 0.0398
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0076 0.8895 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0042 0.3506 0.3941
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0042 0.3506 0.3506
Trypanosoma brucei cytochrome P450, putative 0.0032 0.1994 1
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.0354 0.0354
Loa Loa (eye worm) steroid hormone receptor 0.0042 0.3506 0.3941
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.3506 0.3941
Leishmania major cytochrome p450-like protein 0.0032 0.1994 1
Brugia malayi ecdysteroid receptor 0.0042 0.3506 0.3941
Echinococcus granulosus FTZ F1 alpha 0.0042 0.3506 0.3941
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0042 0.3506 0.3941
Brugia malayi Cytochrome P450 family protein 0.0032 0.1994 0.2241
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0071 0.8104 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0042 0.3506 0.3941
Loa Loa (eye worm) hypothetical protein 0.0042 0.3506 0.3941
Echinococcus granulosus voltage gated potassium channel 0.0022 0.0354 0.0398
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0042 0.3506 0.3941
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0042 0.3506 0.3941
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0042 0.3506 0.3941
Brugia malayi hypothetical protein 0.0022 0.0375 0.0422
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0042 0.3506 0.3941
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0042 0.3506 0.3941
Brugia malayi Nuclear hormone receptor-like 1 0.0042 0.3506 0.3941
Brugia malayi hypothetical protein 0.0022 0.0375 0.0422
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0042 0.3506 0.3941
Schistosoma mansoni retinoic acid receptor RXR 0.0042 0.3506 0.3506
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.1994 0.2241
Onchocerca volvulus Protein ultraspiracle homolog 0.0042 0.3506 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.3506 0.3941
Onchocerca volvulus Bile acid receptor homolog 0.0042 0.3506 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0042 0.3506 0.3506
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0042 0.3506 0.3941
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.3506 0.3941
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0027 0.12 0.1349
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0042 0.3506 1
Schistosoma mansoni RAR-like nuclear receptor 0.0042 0.3506 0.3506
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.0354 0.0354
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0042 0.3506 0.3941
Echinococcus multilocularis FTZ F1 alpha 0.0042 0.3506 0.3941
Echinococcus multilocularis voltage gated potassium channel 0.0022 0.0354 0.0398
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.3506 0.3941
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.3506 0.3941
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0042 0.3506 0.3941
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0042 0.3506 0.3941
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0042 0.3506 0.3506
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0375 0.0422
Schistosoma mansoni nuclear hormone receptor 0.0042 0.3506 0.3506
Echinococcus multilocularis ecdysone induced protein 78C 0.0042 0.3506 0.3941
Brugia malayi nuclear receptor RXR 0.0022 0.0375 0.0422
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0042 0.3506 0.3941
Loa Loa (eye worm) cytochrome P450 family protein 0.0034 0.2221 0.2497
Schistosoma mansoni steroid hormone receptor ad4bp 0.0042 0.3506 0.3506
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0042 0.3506 0.3941
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0042 0.3506 0.3506
Schistosoma mansoni thyroid hormone receptor 0.0042 0.3506 0.3506
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0042 0.3506 0.3506
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.3506 0.3941
Schistosoma mansoni coup transcription factor 0.0042 0.3506 0.3506
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0076 0.8895 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.7307 0.8215
Echinococcus multilocularis thyroid hormone receptor alpha 0.0042 0.3506 0.3941
Schistosoma mansoni hypothetical protein 0.0027 0.12 0.12
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0042 0.3506 0.3941
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0022 0.0375 0.0422
Brugia malayi nuclear receptor NHR-88 0.0042 0.3506 0.3941
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0042 0.3506 0.3506
Onchocerca volvulus 0.0042 0.3506 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0042 0.3506 0.3941
Echinococcus granulosus ecdysone induced protein 78C 0.0042 0.3506 0.3941
Loa Loa (eye worm) hypothetical protein 0.0042 0.3506 0.3941
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0032 0.1994 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0042 0.3506 0.3941
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0022 0.0375 0.0422
Brugia malayi nuclear hormone receptor 0.0042 0.3506 0.3941
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0022 0.0375 0.0375
Loa Loa (eye worm) hypothetical protein 0.0042 0.3506 0.3941
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0042 0.3506 0.3941
Loa Loa (eye worm) hypothetical protein 0.0022 0.0375 0.0422
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0022 0.0354 0.0398
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0076 0.8895 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0042 0.3506 0.3941
Loa Loa (eye worm) CYP4Cod1 0.0032 0.1994 0.2241
Loa Loa (eye worm) hypothetical protein 0.0042 0.3506 0.3941
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0022 0.0375 0.0422
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.3506 0.3941
Brugia malayi Cytochrome P450 family protein 0.0034 0.2221 0.2497
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0042 0.3506 0.3941
Loa Loa (eye worm) hypothetical protein 0.0022 0.0375 0.0422
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.1994 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 20.5962 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) 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

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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