Detailed information for compound 1412208

Basic information

Technical information
  • TDR Targets ID: 1412208
  • Name: (2R)-N-(2-methylphenyl)-2-(3-oxo-1H-isoindol- 2-yl)-3-(phenylmethylsulfanyl)propanamide
  • MW: 416.535 | Formula: C25H24N2O2S
  • H donors: 1 H acceptors: 2 LogP: 4.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H](N1Cc2c(C1=O)cccc2)CSCc1ccccc1)Nc1ccccc1C
  • InChi: 1S/C25H24N2O2S/c1-18-9-5-8-14-22(18)26-24(28)23(17-30-16-19-10-3-2-4-11-19)27-15-20-12-6-7-13-21(20)25(27)29/h2-14,23H,15-17H2,1H3,(H,26,28)/t23-/m0/s1
  • InChiKey: YPXYQEHCXOFAMF-QHCPKHFHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2R)-N-(2-methylphenyl)-2-(1-oxoisoindolin-2-yl)-3-(phenylmethylsulfanyl)propanamide
  • (2R)-N-(2-methylphenyl)-2-(1-oxo-2-isoindolinyl)-3-(phenylmethylthio)propanamide
  • (2R)-3-(benzylthio)-2-(1-ketoisoindolin-2-yl)-N-(2-methylphenyl)propionamide
  • C561-0403
  • NCGC00109868-01

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) nuclear hormone receptor family member nhr-40 0.0017 0.3325 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0785 0.0785
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0017 0.3325 0.3325
Schistosoma mansoni smdr2 0.001 0.0785 0.0785
Loa Loa (eye worm) hypothetical protein 0.0009 0.0356 0.1071
Plasmodium falciparum multidrug resistance protein 1 0.001 0.0785 0.5
Trichomonas vaginalis abcb9, putative 0.001 0.0785 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0017 0.3325 0.3325
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0017 0.3325 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.001 0.0785 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.3325 0.3325
Brugia malayi hypothetical protein 0.0009 0.0356 0.0356
Loa Loa (eye worm) hypothetical protein 0.0009 0.0356 0.1071
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0785 0.0785
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0017 0.3325 0.3325
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0017 0.3325 1
Entamoeba histolytica hypothetical protein 0.0036 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0785 0.0785
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0785 0.0785
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0785 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.3325 0.3325
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0017 0.3325 0.3325
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0785 0.0785
Onchocerca volvulus 0.0017 0.3325 1
Schistosoma mansoni hypothetical protein 0.0036 1 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0785 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0785 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0017 0.3325 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.3325 0.3325
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0017 0.3325 0.3325
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0017 0.3325 0.3325
Echinococcus multilocularis thyroid hormone receptor alpha 0.0017 0.3325 0.3325
Brugia malayi nuclear hormone receptor 0.0017 0.3325 0.3325
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0785 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0017 0.3325 0.3325
Onchocerca volvulus Protein ultraspiracle homolog 0.0017 0.3325 1
Schistosoma mansoni multidrug resistance protein 0.001 0.0785 0.0785
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.001 0.0744 0.0744
Loa Loa (eye worm) hypothetical protein 0.001 0.0785 0.2362
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 0.0356 0.0356
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.3325 0.3325
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0.0785 0.5
Brugia malayi ecdysteroid receptor 0.0017 0.3325 0.3325
Loa Loa (eye worm) multidrug resistance protein 3 0.001 0.0785 0.2362
Loa Loa (eye worm) hypothetical protein 0.0017 0.3325 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.0356 0.1071
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0009 0.0356 0.1071
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0017 0.3325 0.3325
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0017 0.3325 0.3325
Entamoeba histolytica hypothetical protein 0.0036 1 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.001 0.0785 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0017 0.3325 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0785 0.5
Plasmodium vivax multidrug resistance protein 1, putative 0.001 0.0785 0.5
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.001 0.0785 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0017 0.3325 0.3325
Loa Loa (eye worm) hypothetical protein 0.0017 0.3325 1
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0785 0.0785
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0785 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0785 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0356 0.1071
Loa Loa (eye worm) hypothetical protein 0.001 0.0785 0.2362
Loa Loa (eye worm) hypothetical protein 0.0017 0.3325 1
Schistosoma mansoni multidrug resistance protein 0.001 0.0785 0.0785
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0785 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0009 0.0356 0.0356
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0017 0.3325 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0785 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0017 0.3325 0.3325
Loa Loa (eye worm) hypothetical protein 0.0017 0.3325 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0009 0.0356 0.0356
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0017 0.3325 0.3325
Schistosoma mansoni RAR-like nuclear receptor 0.0017 0.3325 0.3325
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0785 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0017 0.3325 0.3325
Echinococcus granulosus FTZ F1 alpha 0.0017 0.3325 0.3325
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0785 0.0785
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0017 0.3325 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0785 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0017 0.3325 0.3325
Schistosoma mansoni thyroid hormone receptor 0.0017 0.3325 0.3325
Loa Loa (eye worm) hypothetical protein 0.0017 0.3325 1
Schistosoma mansoni nuclear hormone receptor 0.0017 0.3325 0.3325
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0017 0.3325 0.3325
Trichomonas vaginalis ABC transporter, putative 0.001 0.0785 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0356 0.1071
Loa Loa (eye worm) hypothetical protein 0.001 0.0744 0.2239
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0785 0.0785
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.3325 0.3325
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0785 0.0785
Brugia malayi photoreceptor-specific nuclear receptor 0.0017 0.3325 0.3325
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0785 0.5
Trichomonas vaginalis ABC transporter, putative 0.001 0.0785 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0785 0.0785
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.001 0.0785 0.0785
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0017 0.3325 0.3325
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0017 0.3325 0.3325
Schistosoma mansoni thyroid hormone receptor 0.0017 0.3325 0.3325
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 1 1
Schistosoma mansoni multidrug resistance protein 0.001 0.0785 0.0785
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.001 0.0785 0.2362
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.001 0.0785 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0017 0.3325 0.3325
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.0356 0.0356
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0785 0.5
Schistosoma mansoni coup transcription factor 0.0017 0.3325 0.3325
Loa Loa (eye worm) hypothetical protein 0.0017 0.3325 1
Trichomonas vaginalis abcb9, putative 0.001 0.0785 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0017 0.3325 1
Schistosoma mansoni retinoic acid receptor RXR 0.0017 0.3325 0.3325
Echinococcus multilocularis multidrug resistance protein 1 0.001 0.0785 0.0785
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0017 0.3325 0.3325
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0.0785 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0.0785 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0017 0.3325 0.3325
Echinococcus multilocularis FTZ F1 alpha 0.0017 0.3325 0.3325
Brugia malayi ABC transporter family protein 0.001 0.0785 0.0785
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0009 0.0356 0.0356
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0785 0.5
Trichomonas vaginalis ABC transporter, putative 0.001 0.0785 0.5
Leishmania major p-glycoprotein 0.001 0.0785 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0785 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0.0785 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0017 0.3325 0.3325
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0785 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0017 0.3325 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0017 0.3325 0.3325
Brugia malayi nuclear receptor NHR-88 0.0017 0.3325 0.3325
Trichomonas vaginalis ABC transporter, putative 0.001 0.0785 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.3325 1
Echinococcus multilocularis ATP binding cassette sub family B 0.001 0.0744 0.0744
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0017 0.3325 0.3325
Brugia malayi multidrug resistance protein 3 0.001 0.0785 0.0785
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.0356 0.0356
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0017 0.3325 0.3325
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0017 0.3325 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0017 0.3325 0.3325
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0785 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0036 1 1
Entamoeba histolytica hypothetical protein 0.0036 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0017 0.3325 0.3325
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0017 0.3325 0.3325
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.001 0.0785 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0017 0.3325 0.3325
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0017 0.3325 0.3325
Brugia malayi steroid hormone receptor 0.0017 0.3325 0.3325
Trichomonas vaginalis taga, putative 0.001 0.0785 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0.0785 0.5
Echinococcus granulosus multidrug resistance protein 1 0.001 0.0785 0.0785
Echinococcus multilocularis ecdysone induced protein 78C 0.0017 0.3325 0.3325
Onchocerca volvulus 0.001 0.0785 0.2362
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.001 0.0785 0.0785
Brugia malayi nuclear receptor RXR 0.0009 0.0356 0.0356
Brugia malayi hypothetical protein 0.0009 0.0356 0.0356
Entamoeba histolytica hypothetical protein 0.0036 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0017 0.3325 0.3325
Loa Loa (eye worm) hypothetical protein 0.0017 0.3325 1
Trichomonas vaginalis abcb9, putative 0.001 0.0785 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0017 0.3325 0.3325

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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