Detailed information for compound 1540428

Basic information

Technical information
  • TDR Targets ID: 1540428
  • Name: 4,7-di(phenyl)-2-pyridin-3-yl-3a,4,7,7a-tetra hydroisoindole-1,3-dione
  • MW: 380.439 | Formula: C25H20N2O2
  • H donors: 0 H acceptors: 3 LogP: 3.76 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C2C(C=CC(C2C(=O)N1c1cccnc1)c1ccccc1)c1ccccc1
  • InChi: 1S/C25H20N2O2/c28-24-22-20(17-8-3-1-4-9-17)13-14-21(18-10-5-2-6-11-18)23(22)25(29)27(24)19-12-7-15-26-16-19/h1-16,20-23H
  • InChiKey: BIHLYZJZNSJIGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,7-di(phenyl)-2-(3-pyridyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
  • 4,7-di(phenyl)-2-(3-pyridyl)-3a,4,7,7a-tetrahydroisoindole-1,3-quinone
  • BIM-0044244.P001
  • CBMicro_044418
  • Oprea1_050693
  • T0500-2631
  • MLS000418427
  • SMR000264895

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAN, member RAS oncogene family No references
Homo sapiens snurportin 1 No references
Homo sapiens karyopherin (importin) beta 1 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium falciparum importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva GTP-binding nuclear protein ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium parvum GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus multilocularis snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium yoelii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania braziliensis importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Cryptosporidium hominis importin-beta2 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium yoelii importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma brucei importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania infantum importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Entamoeba histolytica Ran family GTPase Get druggable targets OG5_127514 All targets in OG5_127514
Giardia lamblia GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium knowlesi importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma brucei gambiense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni importin beta-1 Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium berghei GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Plasmodium berghei importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Babesia bovis importin beta subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Toxoplasma gondii HEAT repeat-containing protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania major importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Theileria parva importin beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium knowlesi GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Echinococcus granulosus snurportin 1 Get druggable targets OG5_131808 All targets in OG5_131808
Leishmania mexicana importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma congolense importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) nucleolar RNA-associated protein alpha Get druggable targets OG5_131808 All targets in OG5_131808
Cryptosporidium parvum importin/karyopherin Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis importin beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Babesia bovis GTP-binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania major GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus granulosus importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Candida albicans karyopherin-beta Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta-1, putative Get druggable targets OG5_127843 All targets in OG5_127843
Neospora caninum GTP-binding nuclear protein Ran, related Get druggable targets OG5_127514 All targets in OG5_127514
Trichomonas vaginalis Importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative Get druggable targets OG5_127514 All targets in OG5_127514
Neospora caninum hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Brugia malayi RNA, U transporter 1 Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium vivax importin-beta 2, putative Get druggable targets OG5_127843 All targets in OG5_127843
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania braziliensis GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Brugia malayi Importin beta-1 subunit Get druggable targets OG5_127843 All targets in OG5_127843
Leishmania mexicana GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma congolense GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma japonicum Snurportin-1, putative Get druggable targets OG5_131808 All targets in OG5_131808
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127843 All targets in OG5_127843
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis GTP binding nuclear protein Ran Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania infantum GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Cryptosporidium hominis GTP-binding nuclear protein ran/tc4 Get druggable targets OG5_127514 All targets in OG5_127514
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131808 All targets in OG5_131808
Candida albicans Ran, Ras family GTP-binding protein Get druggable targets OG5_127514 All targets in OG5_127514
Leishmania donovani GTP-binding protein, putative Get druggable targets OG5_127514 All targets in OG5_127514
Echinococcus multilocularis importin subunit beta 1 Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum Importin subunit beta, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma japonicum ko:K07936 GTP-binding nuclear protein Ran, putative Get druggable targets OG5_127514 All targets in OG5_127514
Trypanosoma cruzi importin beta-1 subunit, putative Get druggable targets OG5_127843 All targets in OG5_127843
Schistosoma mansoni ran Get druggable targets OG5_127514 All targets in OG5_127514
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 Get druggable targets OG5_127514 All targets in OG5_127514
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
Schistosoma mansoni DNA helicase recq1 0.002 0.028 0.028
Brugia malayi Fibroblast growth factor family protein 0.0343 0.9207 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.028 0.0175
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0026 0.0438 0.035
Brugia malayi Pre-SET motif family protein 0.003 0.0559 0.0482
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0559 0.8066
Schistosoma mansoni intermediate filament proteins 0.0026 0.0459 0.0459
Entamoeba histolytica recQ family helicase, putative 0.002 0.028 0.5489
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.028 0.4047
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0559 0.0559
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0026 0.0438 0.6332
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0026 0.0438 0.0208
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0252 0.0171
Loa Loa (eye worm) RecQ helicase 0.002 0.028 0.027
Trichomonas vaginalis importin beta-1, putative 0.0028 0.051 0.0427
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0559 0.048
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.028 0.4047
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0692 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 1 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0026 0.0438 0.0428
Giardia lamblia Hypothetical protein 0.0343 0.9207 1
Echinococcus multilocularis snurportin 1 0.0372 1 1
Brugia malayi Fibroblast growth factor family protein 0.0343 0.9207 1
Schistosoma mansoni lamin 0.0026 0.0459 0.0459
Schistosoma mansoni ran 0.0026 0.0438 0.0438
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0121 0.011
Trichomonas vaginalis set domain proteins, putative 0.0238 0.6301 1
Brugia malayi RNA, U transporter 1 0.0099 0.2466 0.2581
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0252 0.0144
Echinococcus multilocularis musashi 0.0026 0.0459 0.038
Toxoplasma gondii exonuclease III APE 0.0019 0.0252 0.3641
Loa Loa (eye worm) hypothetical protein 0.0012 0.0069 0.0058
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0559 0.0559
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0252 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0692 1
Loa Loa (eye worm) hypothetical protein 0.0343 0.9207 0.9206
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.028 0.02
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0692 0.0615
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.028 0.02
Echinococcus granulosus lamin 0.0026 0.0459 0.038
Echinococcus granulosus importin subunit beta 1 0.0035 0.0692 0.0615
Loa Loa (eye worm) hypothetical protein 0.0026 0.0446 0.0436
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 0.028 0.0638
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0252 0.5
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.028 0.5393
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0559 0.0559
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0011 0.0154
Echinococcus multilocularis lamin dm0 0.0026 0.0459 0.038
Brugia malayi intermediate filament protein 0.0026 0.0459 0.0372
Loa Loa (eye worm) hypothetical protein 0.0013 0.0082 0.0072
Echinococcus multilocularis lamin 0.0026 0.0459 0.038
Entamoeba histolytica hypothetical protein 0.0028 0.051 1
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0692 1
Schistosoma mansoni ran 0.0026 0.0438 0.0438
Brugia malayi Bloom's syndrome protein homolog 0.002 0.028 0.0175
Loa Loa (eye worm) hypothetical protein 0.002 0.028 0.027
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0026 0.0438 0.4232
Onchocerca volvulus 0.0238 0.6301 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0559 0.0548
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.028 0.0175
Loa Loa (eye worm) hypothetical protein 0.0035 0.0692 0.0682
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0252 0.4831
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.028 0.027
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0026 0.0438 0.8559
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0252 0.4939
Schistosoma mansoni importin beta-1 0.0035 0.0692 0.0692
Loa Loa (eye worm) hypothetical protein 0.0012 0.0069 0.0058
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0459 0.0449
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0252 0.4831
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0026 0.0438 0.8559
Plasmodium falciparum importin beta, putative 0.0035 0.0692 1
Leishmania major GTP-binding protein, putative 0.0026 0.0438 0.7211
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.5504 0.5499
Schistosoma mansoni ap endonuclease 0.0019 0.0252 0.0252
Schistosoma mansoni hypothetical protein 0.0372 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0528 0.045
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0011 0.0154
Trichomonas vaginalis ran, putative 0.0026 0.0438 0.0308
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.028 0.02
Plasmodium vivax importin-beta 2, putative 0.0035 0.0692 1
Brugia malayi Importin beta-1 subunit 0.0035 0.0692 0.0629
Plasmodium vivax SET domain protein, putative 0.003 0.0559 0.8066
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.051 0.0427
Entamoeba histolytica Ran family GTPase 0.0026 0.0438 0.8589
Schistosoma mansoni DNA helicase recq5 0.002 0.028 0.028
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0459 0.0449
Leishmania major importin beta-1 subunit, putative 0.0028 0.051 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.028 0.0638
Loa Loa (eye worm) hypothetical protein 0.0343 0.9207 0.9206
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0252 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.3088 0.3081
Echinococcus granulosus GTP binding nuclear protein Ran 0.0026 0.0438 0.0359
Loa Loa (eye worm) hypothetical protein 0.001 0.0011 0.00000000022693
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.051 0.0427
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.028 0.0031
Loa Loa (eye worm) hypothetical protein 0.0026 0.0459 0.0449
Schistosoma mansoni lamin 0.0026 0.0459 0.0459
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0026 0.0438 0.6332
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0011 0.0011
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0459 0.0372
Schistosoma mansoni ap endonuclease 0.0019 0.0252 0.0252
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.028 0.0046
Onchocerca volvulus 0.003 0.0559 0.017
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.028 0.0046
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0559 0.048
Echinococcus granulosus bloom syndrome protein 0.002 0.028 0.02
Brugia malayi Protein kinase domain containing protein 0.0122 0.3088 0.3265
Brugia malayi Pre-SET motif family protein 0.0209 0.5504 0.5924
Entamoeba histolytica recQ family DNA helicase 0.001 0.0011 0.0209
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.028 0.1087
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.028 0.0638
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.028 0.02
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0252 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0559 0.048
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0026 0.0438 0.4232
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0252 0.3641
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0252 0.0171
Echinococcus multilocularis bloom syndrome protein 0.002 0.028 0.02
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0559 0.0559
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0252 0.0242
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.051 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0026 0.0438 0.0359
Echinococcus granulosus intermediate filament protein 0.0026 0.0459 0.038
Echinococcus granulosus lamin dm0 0.0026 0.0459 0.038
Trichomonas vaginalis DNA helicase recq1, putative 0.002 0.028 0.0046

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 18.526 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

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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