Detailed information for compound 1342978

Basic information

Technical information
  • TDR Targets ID: 1342978
  • Name: 3-naphthalen-2-yl-7-[3-[(E)-2-phenylethenyl]p henyl]-2-(phenylmethyl)-3a,6,7,7a-tetrahydro- 3H-isoindol-1-one
  • MW: 531.685 | Formula: C39H33NO
  • H donors: 0 H acceptors: 1 LogP: 8.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1N(Cc2ccccc2)C(C2C1C(CC=C2)c1cccc(c1)/C=C/c1ccccc1)c1ccc2c(c1)cccc2
  • InChi: 1S/C39H33NO/c41-39-37-35(33-18-9-15-29(25-33)22-21-28-11-3-1-4-12-28)19-10-20-36(37)38(40(39)27-30-13-5-2-6-14-30)34-24-23-31-16-7-8-17-32(31)26-34/h1-18,20-26,35-38H,19,27H2/b22-21+
  • InChiKey: KOULHLNZYMYWMJ-QURGRASLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(2-naphthyl)-2-(phenylmethyl)-7-[3-[(E)-2-phenylvinyl]phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
  • 2-(benzyl)-3-(2-naphthyl)-7-[3-[(E)-2-phenylvinyl]phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
  • MLS000882789
  • SMR000465377

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0262 0.3021 0.3021
Trichomonas vaginalis PIKK family atypical protein kinase 0.042 0.5547 0.5547
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0262 0.3021 0.3021
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0137 0.1029 0.1029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0238 0.2647 0.2647
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0137 0.1029 0.1029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0455 0.6119 0.6119
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0149 0.1224 0.0896
Leishmania major phosphatidylinositol 3-kinase, putative 0.0238 0.2647 0.2647
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0698 1 1
Brugia malayi Trypsin family protein 0.034 0.4276 0.4276
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0117 0.0709 0.0709
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0698 1 1
Schistosoma mansoni hypothetical protein 0.0101 0.0451 0.0451
Trichomonas vaginalis PIKK family atypical protein kinase 0.0597 0.8382 0.8382
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0086 0.0212 0.0212
Trichomonas vaginalis PIKK family atypical protein kinase 0.0698 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0086 0.0212 0.0212
Onchocerca volvulus 0.034 0.4276 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0137 0.1029 0.1029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.1029 0.1029
Trichomonas vaginalis PIKK family atypical protein kinase 0.038 0.491 0.491
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0073 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0556 0.7736 0.7736
Toxoplasma gondii target of rapamycin (TOR), putative 0.0521 0.7165 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.042 0.5547 0.5547
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0141 0.1088 0.1088
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0698 1 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0117 0.0709 0.0709
Trichomonas vaginalis conserved hypothetical protein 0.0086 0.0212 0.0212
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0238 0.2647 0.2647
Loa Loa (eye worm) phosphatidylinositol 3 0.0238 0.2647 0.2647
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0117 0.0709 0.0709
Loa Loa (eye worm) phosphatidylinositol 3 0.0409 0.5371 0.5371
Trichomonas vaginalis PIKK family atypical protein kinase 0.0556 0.7736 0.7736
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0185 0.1797 0.1797
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0294 0.3532 0.3532
Trichomonas vaginalis PIKK family atypical protein kinase 0.0238 0.2647 0.2647
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0137 0.1029 0.1029
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0117 0.0709 0.0709
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0194 0.1933 0.1933
Trichomonas vaginalis PIKK family atypical protein kinase 0.0556 0.7736 0.7736
Entamoeba histolytica hypothetical protein 0.0217 0.2312 0.2312
Loa Loa (eye worm) hypothetical protein 0.0076 0.0057 0.0057
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0698 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.1029 0.1029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0521 0.7165 0.7165
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0211 0.2204 0.2204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.5482 0.5482
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0137 0.1029 0.1029
Trichomonas vaginalis PIKK family atypical protein kinase 0.038 0.491 0.491
Trichomonas vaginalis PIKK family atypical protein kinase 0.0137 0.1029 0.1029
Loa Loa (eye worm) hypothetical protein 0.0141 0.1088 0.1088
Loa Loa (eye worm) hypothetical protein 0.0101 0.0451 0.0451
Trichomonas vaginalis PIKK family atypical protein kinase 0.042 0.5547 0.5547
Trypanosoma cruzi target of rapamycin kinase 3 0.0557 0.7745 0.7745
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0137 0.1029 0.1029
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0185 0.1797 0.1797
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0453 0.608 0.608
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0152 0.1268 0.177
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0698 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0238 0.2647 0.2647
Entamoeba histolytica protein kinase rad3, putative 0.0137 0.1029 0.1029
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0117 0.0709 0.0709
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0238 0.2647 0.2647
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0117 0.0709 0.0709
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0698 1 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0117 0.0709 0.0709
Trichomonas vaginalis PIKK family atypical protein kinase 0.0379 0.4901 0.4901
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.034 0.4276 0.4276
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0453 0.608 0.608
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0262 0.3021 0.3021
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.034 0.4276 0.4276
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0238 0.2647 0.2647
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0262 0.3021 0.3021
Giardia lamblia GTOR 0.0698 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0556 0.7736 0.7736
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0238 0.2647 0.2647
Trichomonas vaginalis conserved hypothetical protein 0.0152 0.1268 0.1268
Loa Loa (eye worm) hypothetical protein 0.034 0.4276 0.4276
Echinococcus granulosus serine protein kinase ATM 0.0137 0.1029 0.1029
Loa Loa (eye worm) hypothetical protein 0.034 0.4276 0.4276
Trichomonas vaginalis PIKK family atypical protein kinase 0.0521 0.7165 0.7165
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0453 0.608 0.608
Trichomonas vaginalis PIKK family atypical protein kinase 0.0521 0.7165 0.7165
Trichomonas vaginalis PIKK family atypical protein kinase 0.038 0.491 0.491
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0698 1 1
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0101 0.0451 0.0451
Trichomonas vaginalis conserved hypothetical protein 0.0101 0.0451 0.0451
Trichomonas vaginalis PIKK family atypical protein kinase 0.0379 0.4901 0.4901
Trichomonas vaginalis PIKK family atypical protein kinase 0.0521 0.7165 0.7165
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0191 0.1893 0.1893
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.1029 0.1029
Echinococcus multilocularis serine protein kinase ATM 0.0137 0.1029 0.1029
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0238 0.2647 0.2647
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.114 0.114
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0557 0.7745 0.7745
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0698 1 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0238 0.2647 0.2647
Toxoplasma gondii FATC domain-containing protein 0.0137 0.1029 0.1436
Trichomonas vaginalis PIKK family atypical protein kinase 0.0238 0.2647 0.2647
Loa Loa (eye worm) phosphatidylinositol 3 0.0698 1 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0238 0.2647 0.2647
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0185 0.1797 0.1797
Trichomonas vaginalis PIKK family atypical protein kinase 0.0698 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0698 1 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0137 0.1029 0.1029
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0117 0.0709 0.0709
Trichomonas vaginalis PIKK family atypical protein kinase 0.0521 0.7165 0.7165
Trichomonas vaginalis PIKK family atypical protein kinase 0.0521 0.7165 0.7165
Trichomonas vaginalis PIKK family atypical protein kinase 0.047 0.6358 0.6358
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0194 0.1933 0.1933
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0557 0.7745 0.7745
Loa Loa (eye worm) hypothetical protein 0.0185 0.1797 0.1797
Schistosoma mansoni fkbp-rapamycin associated protein 0.0137 0.1029 0.1029
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0137 0.1029 0.1029
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0117 0.0709 0.0709
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0238 0.2647 0.2647
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0137 0.1029 0.1029
Loa Loa (eye worm) hypothetical protein 0.0086 0.0212 0.0212
Trichomonas vaginalis PIKK family atypical protein kinase 0.0521 0.7165 0.7165
Trichomonas vaginalis PIKK family atypical protein kinase 0.0192 0.1905 0.1905
Trichomonas vaginalis PIKK family atypical protein kinase 0.0238 0.2647 0.2647
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0333 0.4169 0.4169
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0217 0.2312 0.2312
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0262 0.3021 0.3021
Brugia malayi MH2 domain containing protein 0.0144 0.114 0.114
Trichomonas vaginalis PIKK family atypical protein kinase 0.0556 0.7736 0.7736
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.5482 0.5482
Trichomonas vaginalis PIKK family atypical protein kinase 0.038 0.491 0.491
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0698 1 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.1268 0.1268
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0262 0.3021 0.3021
Trichomonas vaginalis PIKK family atypical protein kinase 0.0238 0.2647 0.2647
Entamoeba histolytica hypothetical protein 0.0137 0.1029 0.1029
Trichomonas vaginalis PIKK family atypical protein kinase 0.0379 0.4901 0.4901
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0698 1 1
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0101 0.0451 0.0451
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0698 1 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0262 0.3021 0.3021
Brugia malayi FAT domain containing protein 0.0101 0.0451 0.0451
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.114 0.114

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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