Detailed information for compound 1608371

Basic information

Technical information
  • TDR Targets ID: 1608371
  • Name: 2-[2-[1-[2-(1,3-dioxoisoindol-2-yl)ethylsulfa nyl]-3-hydroxypropan-2-yl]sulfanylethyl]isoin dole-1,3-dione
  • MW: 470.561 | Formula: C23H22N2O5S2
  • H donors: 1 H acceptors: 5 LogP: 2.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(SCCN1C(=O)c2c(C1=O)cccc2)CSCCN1C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C23H22N2O5S2/c26-13-15(32-12-10-25-22(29)18-7-3-4-8-19(18)23(25)30)14-31-11-9-24-20(27)16-5-1-2-6-17(16)21(24)28/h1-8,15,26H,9-14H2
  • InChiKey: OREAFLROAQETFC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[1-[2-(1,3-dioxoisoindolin-2-yl)ethylsulfanylmethyl]-2-hydroxy-ethyl]sulfanylethyl]isoindoline-1,3-dione
  • 2-[2-[[1-[[2-(1,3-dioxo-2-isoindolinyl)ethylthio]methyl]-2-hydroxyethyl]thio]ethyl]isoindoline-1,3-dione
  • 2-[2-[[1-[[2-(1,3-diketoisoindolin-2-yl)ethylthio]methyl]-2-hydroxy-ethyl]thio]ethyl]isoindoline-1,3-quinone
  • 2-[2-[1-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]-3-hydroxy-propan-2-yl]sulfanylethyl]isoindole-1,3-dione
  • NSC697673
  • 2-(2-((2-((2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl)thio)-3-hydroxypropyl)thio)ethyl)-1H-isoindole-1,3(2H)-dione
  • AIDS-152731
  • AIDS152731
  • NCI60_034851

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
Entamoeba histolytica hypothetical protein 0.0158 0.0225 0.7364
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0036 0.0011 0.0011
Echinococcus multilocularis Smad4 0.0036 0.0011 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0066 0.1803
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1707 0.2946 0.2957
Schistosoma mansoni rap gtpase-activating protein 0.1686 0.291 0.291
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0067 0.0066 0.0066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.03 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0066 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0066 0.1803
Echinococcus multilocularis microtubule associated protein 2 0.3833 0.6682 0.9494
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0095 0.0114 0.0345
Entamoeba histolytica hypothetical protein 0.0158 0.0225 0.7364
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0158 0.5037
Loa Loa (eye worm) RNA binding protein 0.0074 0.0078 0.0078
Echinococcus granulosus smad 0.0036 0.0011 0.0011
Trichomonas vaginalis PIKK family atypical protein kinase 0.0135 0.0184 0.594
Echinococcus multilocularis smad 0.0036 0.0011 0.0016
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0045 0.0045
Brugia malayi MH1 domain containing protein 0.0036 0.0011 0.0011
Trichomonas vaginalis PIKK family atypical protein kinase 0.0108 0.0138 0.4327
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.016 0.0228 0.6934
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0201 0.03 0.03
Loa Loa (eye worm) MH2 domain-containing protein 0.0036 0.0011 0.0011
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0201 0.03 0.0987
Loa Loa (eye worm) TAR-binding protein 0.0074 0.0078 0.0078
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1707 0.2946 0.4186
Loa Loa (eye worm) hypothetical protein 0.0111 0.0142 0.0142
Loa Loa (eye worm) hypothetical protein 0.1686 0.291 0.292
Schistosoma mansoni microtubule-associated protein tau 0.3833 0.6682 0.6682
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.0078 0.0078
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0036 0.0011 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0228 0.7477
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0078 0.0078
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1686 0.291 1
Schistosoma mansoni serine/threonine protein kinase 0.1707 0.2946 0.2946
Echinococcus granulosus tar DNA binding protein 0.0074 0.0078 0.0078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.03 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0067 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.0055 0.0045 0.0045
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0067 0.0066 0.0178
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0201 0.03 0.0426
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0014 0.0014
Onchocerca volvulus 0.1686 0.291 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0201 0.03 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0119 0.0156 0.4963
Toxoplasma gondii target of rapamycin (TOR), putative 0.0149 0.021 1
Schistosoma mansoni protein kinase 0.1707 0.2946 0.2946
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0158 0.0225 0.0319
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.021 0.684
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0201 0.03 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0014 0.0014
Brugia malayi Protein kinase domain containing protein 0.1707 0.2946 0.2946
Brugia malayi RNA binding protein 0.0074 0.0078 0.0078
Brugia malayi MH2 domain containing protein 0.0531 0.088 0.088
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1686 0.291 0.291
Loa Loa (eye worm) hypothetical protein 0.1686 0.291 0.292
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.0041 0.0019 0.0019
Schistosoma mansoni protein kinase 0.5722 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0201 0.03 0.0301
Loa Loa (eye worm) hypothetical protein 0.1686 0.291 0.292
Trichomonas vaginalis PIKK family atypical protein kinase 0.013 0.0176 0.5673
Echinococcus granulosus Smad4 0.0036 0.0011 0.0011
Loa Loa (eye worm) MH1 domain-containing protein 0.0036 0.0011 0.0011
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0078 0.0078
Schistosoma mansoni protein kinase 0.4036 0.7038 0.7038
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0201 0.03 0.0301
Trichomonas vaginalis PIKK family atypical protein kinase 0.0108 0.0137 0.4316
Echinococcus multilocularis 0.4036 0.7038 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0531 0.088 0.0883
Trichomonas vaginalis PIKK family atypical protein kinase 0.0108 0.0137 0.4316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.021 0.684
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0067 0.0066 0.0066
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0201 0.03 0.03
Echinococcus multilocularis tar DNA binding protein 0.0074 0.0078 0.011
Brugia malayi Smad1 0.0036 0.0011 0.0011
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0067 0.0066 0.0066
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0228 0.7477
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.0078 0.0078
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0067 0.0066 0.0093
Loa Loa (eye worm) hypothetical protein 0.0042 0.0022 0.0022
Echinococcus granulosus mothers against decapentaplegic 5 0.0036 0.0011 0.0011
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0045 0.0045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.021 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.021 0.684
Trypanosoma cruzi target of rapamycin kinase 3 0.016 0.0228 0.0739
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0201 0.03 0.0987
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1686 0.291 0.291
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1707 0.2946 0.4186
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0042 0.0976
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0038 0.0014 0.0014
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0067 0.0066 0.0178
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.021 0.684
Schistosoma mansoni fkbp-rapamycin associated protein 0.0038 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.0038 0.0014 0.0014
Brugia malayi hypothetical protein 0.1686 0.291 0.291
Echinococcus granulosus microtubule associated protein 2 0.3833 0.6682 0.6706
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.1707 0.2946 0.4186
Schistosoma mansoni hypothetical protein 0.0038 0.0014 0.0014
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0201 0.03 0.0987
Echinococcus granulosus serine:threonine protein kinase mig 15 0.5701 0.9964 1
Schistosoma mansoni Smad4 0.0036 0.0011 0.0011
Echinococcus multilocularis tumor protein p63 0.0756 0.1276 0.1813
Echinococcus multilocularis serine protein kinase ATM 0.0038 0.0014 0.002
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0067 0.0066 0.0178
Echinococcus multilocularis mothers against decapentaplegic 5 0.0036 0.0011 0.0016
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0083 0.0094 0.0275
Giardia lamblia GTOR 0.0201 0.03 0.5
Schistosoma mansoni smad1 5 8 and 0.0036 0.0011 0.0011
Onchocerca volvulus 0.0111 0.0142 0.0487
Schistosoma mansoni vam6/vps39 related 0.1686 0.291 0.291
Loa Loa (eye worm) hypothetical protein 0.5701 0.9964 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0119 0.0156 0.4963
Brugia malayi Temporarily assigned gene name protein 59 0.1686 0.291 0.291
Schistosoma mansoni hypothetical protein 0.1686 0.291 0.291
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.021 0.684
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0042 0.0022 0.039
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0022 0.0266
Echinococcus granulosus tumor protein p63 0.0756 0.1276 0.128
Echinococcus granulosus serine protein kinase ATM 0.0038 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0108 0.0138 0.4327
Trichomonas vaginalis PIKK family atypical protein kinase 0.0171 0.0248 0.8197
Entamoeba histolytica hypothetical protein 0.0158 0.0225 0.7364
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0228 0.7477
Schistosoma mansoni serine/threonine protein kinase 0.1707 0.2946 0.2946
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0158 0.0225 0.0225
Trichomonas vaginalis PIKK family atypical protein kinase 0.0108 0.0138 0.4327
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0201 0.03 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0108 0.0138 0.4327
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0078 0.0078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0066 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0158 0.5037
Schistosoma mansoni transcription factor LCR-F1 0.0158 0.0225 0.0225
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.1686 0.291 0.292
Trichomonas vaginalis PIKK family atypical protein kinase 0.0149 0.021 0.684
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1686 0.291 1
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.1686 0.291 0.4134
Echinococcus granulosus TGF beta signal transducer SmadC 0.0036 0.0011 0.0011
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0201 0.03 1
Schistosoma mansoni smad1 5 8 and 0.0036 0.0011 0.0011
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.1707 0.2946 0.2957
Loa Loa (eye worm) hypothetical protein 0.0038 0.0014 0.0014
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0067 0.0066 0.0178
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0038 0.0014 0.002
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0228 0.7477
Echinococcus granulosus protein kinase 0.4036 0.7038 0.7064
Trichomonas vaginalis PIKK family atypical protein kinase 0.016 0.0228 0.7477
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0045 0.0045
Brugia malayi TAR-binding protein 0.0074 0.0078 0.0078
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0201 0.03 0.0987
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1686 0.291 1
Schistosoma mansoni smad1 5 8 and 0.0036 0.0011 0.0011
Brugia malayi MH2 domain containing protein 0.0036 0.0011 0.0011
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.4036 0.7038 0.7064
Schistosoma mansoni smad 0.0036 0.0011 0.0011
Schistosoma mansoni cellular tumor antigen P53 0.0111 0.0142 0.0142
Entamoeba histolytica hypothetical protein 0.0158 0.0225 0.7364
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0078 0.0078
Brugia malayi MH1 domain containing protein 0.0036 0.0011 0.0011
Brugia malayi hypothetical protein 0.0158 0.0225 0.0225
Echinococcus granulosus Vam6:Vps39 protein 0.1686 0.291 0.292
Brugia malayi MH2 domain containing protein 0.0036 0.0011 0.0011
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0038 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0108 0.0137 0.4316
Schistosoma mansoni hypothetical protein 0.0158 0.0225 0.0225
Loa Loa (eye worm) Smad1 0.0036 0.0011 0.0011
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1707 0.2946 0.2957
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0158 0.5037
Trypanosoma brucei target of rapamycin kinase 3, putative 0.016 0.0228 0.0739
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.1707 0.2946 0.2957
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0201 0.03 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0067 0.0066 0.1803
Loa Loa (eye worm) transcription factor SMAD2 0.0531 0.088 0.0883

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.001 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (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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