Detailed information for compound 837229

Basic information

Technical information
  • TDR Targets ID: 837229
  • Name: (2R)-N-(2-methoxyethyl)-2-(3-oxo-1H-isoindol- 2-yl)-3-(phenylmethylsulfanyl)propanamide
  • MW: 384.492 | Formula: C21H24N2O3S
  • H donors: 1 H acceptors: 2 LogP: 2.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)[C@@H](N1Cc2c(C1=O)cccc2)CSCc1ccccc1
  • InChi: 1S/C21H24N2O3S/c1-26-12-11-22-20(24)19(15-27-14-16-7-3-2-4-8-16)23-13-17-9-5-6-10-18(17)21(23)25/h2-10,19H,11-15H2,1H3,(H,22,24)/t19-/m0/s1
  • InChiKey: RENJTWZHTMPQRI-IBGZPJMESA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (2R)-N-(2-methoxyethyl)-2-(1-oxoisoindolin-2-yl)-3-(phenylmethylsulfanyl)propanamide
  • (2R)-N-(2-methoxyethyl)-2-(1-oxo-2-isoindolinyl)-3-(phenylmethylthio)propanamide
  • (2R)-3-(benzylthio)-2-(1-ketoisoindolin-2-yl)-N-(2-methoxyethyl)propionamide
  • (2R)-3-(benzylthio)-N-(2-methoxyethyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanamide
  • MLS000731078
  • SMR000309453

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0033 0.0173 0.0173
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0 0.5
Toxoplasma gondii hypothetical protein 0.0033 0.0173 1
Plasmodium falciparum amino acid transporter, putative 0.0033 0.0173 1
Brugia malayi Galactoside-binding lectin family protein 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0173 0.0173
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0033 0.0173 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0173 1
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0411 1 1
Onchocerca volvulus 0.0194 0.4372 0.4274
Loa Loa (eye worm) norepinephrine transporter 0.0194 0.4372 0.4372
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0 0.5
Treponema pallidum sodium- and chloride- dependent transporter 0.0194 0.4372 0.5
Onchocerca volvulus Galectin homolog 0.0411 1 1
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0033 0.0173 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0194 0.4372 0.4372
Loa Loa (eye worm) hypothetical protein 0.0194 0.4372 0.4372
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0033 0.0173 0.0173
Loa Loa (eye worm) galectin 0.0411 1 1
Schistosoma mansoni hypothetical protein 0.0145 0.3078 0.2957
Brugia malayi galectin 0.0411 1 1
Echinococcus multilocularis Galectin, carbohydrate recognition domain 0.0411 1 1
Brugia malayi galectin 0.0411 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0173 0.0173
Onchocerca volvulus Galectin homolog 0.0411 1 1
Plasmodium falciparum transporter, putative 0.0033 0.0173 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0033 0.0173 1
Echinococcus multilocularis serotonin transporter 0.0194 0.4372 0.4274
Loa Loa (eye worm) hypothetical protein 0.0411 1 1
Brugia malayi Galactoside-binding lectin family protein 0.0411 1 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0033 0.0173 0.0173
Echinococcus granulosus serotonin transporter 0.0194 0.4372 0.4274
Echinococcus granulosus Galectin carbohydrate recognition domain 0.0411 1 1
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0411 1 1
Brugia malayi Galactoside-binding lectin family protein 0.0411 1 1
Loa Loa (eye worm) serotonin transporter b 0.0194 0.4372 0.4372
Loa Loa (eye worm) hypothetical protein 0.0033 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0033 0.0173 0.0173
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0411 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0033 0.0173 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.4372 0.4372
Loa Loa (eye worm) hypothetical protein 0.0033 0.0173 0.0173
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0033 0.0173 0.0173
Schistosoma mansoni sodium/chloride dependent transporter 0.0194 0.4372 0.4274
Toxoplasma gondii hypothetical protein 0.0033 0.0173 1
Echinococcus multilocularis geminin 0.0145 0.3078 0.2957
Brugia malayi hypothetical protein 0.0033 0.0173 0.0173
Loa Loa (eye worm) solute carrier family 6 member 4 0.0194 0.4372 0.4372
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0033 0.0173 0.0173
Leishmania major hypothetical protein, conserved 0.0026 0 0.5
Echinococcus granulosus geminin 0.0145 0.3078 0.2957
Schistosoma mansoni galectin 0.0411 1 1
Loa Loa (eye worm) galectin 0.0411 1 1
Schistosoma mansoni hypothetical protein 0.0145 0.3078 0.2957
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0033 0.0173 0.0173
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0194 0.4372 0.4274
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0033 0.0173 0.0173
Plasmodium vivax amine transporter, putative 0.0033 0.0173 1
Loa Loa (eye worm) hypothetical protein 0.0194 0.4372 0.4372

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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