Detailed information for compound 1608402

Basic information

Technical information
  • TDR Targets ID: 1608402
  • Name: 2-(3-oxo-5-phenyl-2H-1,2,4-triazol-4-yl)-3a,4 ,5,6,7,7a-hexahydroisoindole-1,3-dione
  • MW: 312.323 | Formula: C16H16N4O3
  • H donors: 1 H acceptors: 3 LogP: 1.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C2CCCCC2C(=O)N1n1c(n[nH]c1=O)c1ccccc1
  • InChi: 1S/C16H16N4O3/c21-14-11-8-4-5-9-12(11)15(22)20(14)19-13(17-18-16(19)23)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,18,23)
  • InChiKey: VDFUFYHSFSWOLQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3-keto-5-phenyl-2H-1,2,4-triazol-4-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-quinone
  • NSC681526
  • NCI60_029104
  • 2-(5-Oxo-3-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)hexahydro-1H-isoindole-1,3(2H)-dione
  • AIDS-148660
  • AIDS148660

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
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0035 0.0017 0.0017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0251 0.684
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0062 0.0079 0.0214
Trichomonas vaginalis PIKK family atypical protein kinase 0.005 0.005 0.0976
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0186 0.0359 0.1187
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1303 0.2902 0.2902
Schistosoma mansoni protein kinase 0.1319 0.2938 0.2938
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0251 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0251 0.684
Trypanosoma cruzi target of rapamycin kinase 3 0.0148 0.0273 0.0889
Brugia malayi hypothetical protein 0.1303 0.2902 0.2902
Schistosoma mansoni fkbp-rapamycin associated protein 0.0035 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0035 0.0017 0.0017
Schistosoma mansoni Smad4 0.0033 0.0013 0.0013
Echinococcus granulosus serine:threonine protein kinase mig 15 0.4406 0.9964 1
Schistosoma mansoni hypothetical protein 0.0035 0.0017 0.0017
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0186 0.0359 0.1187
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1319 0.2938 0.3668
Echinococcus granulosus protein kinase 0.3119 0.7035 0.706
Schistosoma mansoni smad1 5 8 and 0.0033 0.0013 0.0013
Onchocerca volvulus 0.0102 0.017 0.0585
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0013 0.0016
Giardia lamblia GTOR 0.0186 0.0359 0.5
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0077 0.0112 0.0331
Echinococcus multilocularis serine protein kinase ATM 0.0035 0.0017 0.0021
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0062 0.0079 0.0214
Echinococcus multilocularis tumor protein p63 0.0699 0.1528 0.1907
Loa Loa (eye worm) hypothetical protein 0.4406 0.9964 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0017 0.0017
Schistosoma mansoni vam6/vps39 related 0.1303 0.2902 0.2902
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0251 0.684
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0039 0.0026 0.039
Schistosoma mansoni hypothetical protein 0.1303 0.2902 0.2902
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.0187 0.4963
Brugia malayi Temporarily assigned gene name protein 59 0.1303 0.2902 0.2902
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0026 0.0266
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0165 0.4327
Echinococcus granulosus serine protein kinase ATM 0.0035 0.0017 0.0017
Echinococcus granulosus tumor protein p63 0.0699 0.1528 0.1533
Brugia malayi Protein kinase domain containing protein 0.1319 0.2938 0.2938
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0165 0.4327
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0147 0.0271 0.0272
Entamoeba histolytica hypothetical protein 0.0147 0.0271 0.7409
Trichomonas vaginalis PIKK family atypical protein kinase 0.0148 0.0273 0.7477
Trichomonas vaginalis PIKK family atypical protein kinase 0.0158 0.0298 0.8197
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1303 0.2902 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0251 0.684
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.1303 0.2902 0.3623
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0079 0.1803
Schistosoma mansoni transcription factor LCR-F1 0.0147 0.0271 0.0271
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.1303 0.2902 0.2913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0189 0.5037
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0186 0.0359 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0091 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0165 0.4327
Loa Loa (eye worm) hypothetical protein 0.0035 0.0017 0.0017
Schistosoma mansoni smad1 5 8 and 0.0033 0.0013 0.0013
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.1319 0.2938 0.2949
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0186 0.0359 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0013 0.0013
Trichomonas vaginalis PIKK family atypical protein kinase 0.0148 0.0273 0.7477
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0035 0.0017 0.0021
Trichomonas vaginalis PIKK family atypical protein kinase 0.0148 0.0273 0.7477
Echinococcus multilocularis microtubule associated protein 2 0.3548 0.8011 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0062 0.0079 0.0214
Brugia malayi MH1 domain containing protein 0.0033 0.0013 0.0013
Schistosoma mansoni cellular tumor antigen P53 0.0102 0.017 0.017
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0091 0.0091
Entamoeba histolytica hypothetical protein 0.0147 0.0271 0.7409
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.3119 0.7035 0.706
Brugia malayi MH2 domain containing protein 0.0033 0.0013 0.0013
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1303 0.2902 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0186 0.0359 0.1187
Schistosoma mansoni smad 0.0033 0.0013 0.0013
Schistosoma mansoni smad1 5 8 and 0.0033 0.0013 0.0013
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0054 0.0054
Brugia malayi TAR-binding protein 0.0068 0.0091 0.0091
Loa Loa (eye worm) Smad1 0.0033 0.0013 0.0013
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1319 0.2938 0.2949
Schistosoma mansoni hypothetical protein 0.0147 0.0271 0.0271
Brugia malayi MH2 domain containing protein 0.0033 0.0013 0.0013
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0035 0.0017 0.0017
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0165 0.4316
Brugia malayi hypothetical protein 0.0147 0.0271 0.0271
Echinococcus granulosus Vam6:Vps39 protein 0.1303 0.2902 0.2913
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0189 0.5037
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0148 0.0273 0.0889
Schistosoma mansoni serine/threonine protein kinase 0.1319 0.2938 0.2938
Loa Loa (eye worm) transcription factor SMAD2 0.0491 0.1055 0.1058
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0186 0.0359 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0079 0.1803
Schistosoma mansoni rap gtpase-activating protein 0.1303 0.2902 0.2902
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.1319 0.2938 0.3668
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0013 0.0013
Entamoeba histolytica hypothetical protein 0.0147 0.0271 0.7409
Echinococcus multilocularis Smad4 0.0033 0.0013 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0079 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.0186 0.0359 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0062 0.0079 0.0079
Echinococcus multilocularis smad 0.0033 0.0013 0.0016
Echinococcus granulosus smad 0.0033 0.0013 0.0013
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.022 0.594
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0088 0.0137 0.0415
Entamoeba histolytica hypothetical protein 0.0147 0.0271 0.7409
Loa Loa (eye worm) RNA binding protein 0.0068 0.0091 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0189 0.5037
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0079 0.1803
Echinococcus multilocularis 0.3119 0.7035 0.8782
Trichomonas vaginalis PIKK family atypical protein kinase 0.0062 0.0079 0.1803
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0165 0.4327
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0054 0.0054
Brugia malayi MH1 domain containing protein 0.0033 0.0013 0.0013
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0186 0.0359 0.1187
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0148 0.0273 0.6934
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0013 0.0013
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0186 0.0359 0.0359
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1319 0.2938 0.2949
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0091 0.0091
Trichomonas vaginalis PIKK family atypical protein kinase 0.0148 0.0273 0.7477
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0091 0.0091
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0013 0.0016
Loa Loa (eye worm) hypothetical protein 0.0102 0.017 0.017
Schistosoma mansoni protein kinase 0.3119 0.7035 0.7035
Loa Loa (eye worm) hypothetical protein 0.1303 0.2902 0.2913
Schistosoma mansoni serine/threonine protein kinase 0.1319 0.2938 0.2938
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.1303 0.2902 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0091 0.0091
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0186 0.0359 0.0448
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.0017 0.0017
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0062 0.0079 0.0214
Trichomonas vaginalis PIKK family atypical protein kinase 0.0186 0.0359 1
Echinococcus granulosus tar DNA binding protein 0.0068 0.0091 0.0091
Loa Loa (eye worm) phosphatidylinositol 3 0.0062 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0051 0.0054 0.0054
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1319 0.2938 0.3668
Toxoplasma gondii target of rapamycin (TOR), putative 0.0138 0.0251 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0186 0.0359 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.011 0.0187 0.4963
Onchocerca volvulus 0.1303 0.2902 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0091 0.0091
Brugia malayi MH2 domain containing protein 0.0491 0.1055 0.1055
Brugia malayi RNA binding protein 0.0068 0.0091 0.0091
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.1303 0.2902 0.2902
Loa Loa (eye worm) hypothetical protein 0.1303 0.2902 0.2913
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0035 0.0017 0.0017
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.1319 0.2938 0.2949
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0147 0.0271 0.0338
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0186 0.0359 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0251 0.684
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.1303 0.2902 0.2913
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0211 0.5673
Echinococcus granulosus Smad4 0.0033 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0038 0.0023 0.0023
Schistosoma mansoni protein kinase 0.4422 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0186 0.0359 0.0361
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0165 0.4316
Trichomonas vaginalis PIKK family atypical protein kinase 0.0138 0.0251 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.01 0.0165 0.4316
Schistosoma mansoni microtubule-associated protein tau 0.3548 0.8011 0.8011
Loa Loa (eye worm) MH2 domain-containing protein 0.0491 0.1055 0.1058
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0091 0.0091
Echinococcus granulosus microtubule associated protein 2 0.3548 0.8011 0.804
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0186 0.0359 0.0361
Brugia malayi Smad1 0.0033 0.0013 0.0013
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0062 0.0079 0.0079
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0091 0.0113
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0062 0.0079 0.0079
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0186 0.0359 0.0359
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0039 0.0026 0.0026
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0013 0.0013
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0062 0.0079 0.0098
Trichomonas vaginalis PIKK family atypical protein kinase 0.0148 0.0273 0.7477
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0091 0.0091

Activities

Activity type Activity value Assay description Source 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 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 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 SF-539 Central Nervous System 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
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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.