Detailed information for compound 1195428

Basic information

Technical information
  • TDR Targets ID: 1195428
  • Name: 1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
  • MW: 191.183 | Formula: C10H9NO3
  • H donors: 1 H acceptors: 3 LogP: 0.35 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCC(=O)N1c1ccc(cc1)O
  • InChi: 1S/C10H9NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-4,12H,5-6H2
  • InChiKey: SWLPIQAFVWFMIR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(4-hydroxyphenyl)pyrrolidine-2,5-quinone
  • ZINC00545100
  • SDCCGMLS-0065591.P001
  • Oprea1_336673
  • MS-3070

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 1 512 aa 505 aa 26.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0005 0 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.002 1 0.5
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.3451 0.3451
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 1 1
Onchocerca volvulus 0.0005 0 0.5
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.3192 0.3192
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 1 1
Echinococcus granulosus bloom syndrome protein 0.002 1 1
Entamoeba histolytica recQ family DNA helicase 0.001 0.3451 0.0381
Treponema pallidum ATP-dependent DNA helicase 0.001 0.3451 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.3451 0.3451
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 1 1
Onchocerca volvulus 0.0005 0 0.5
Brugia malayi Bloom's syndrome protein homolog 0.002 1 1
Onchocerca volvulus 0.0005 0 0.5
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.3451 0.3451
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 1 0.5
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Schistosoma mansoni DNA helicase recq1 0.002 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0005 0 0.5
Echinococcus multilocularis bloom syndrome protein 0.002 1 1
Onchocerca volvulus 0.0005 0 0.5
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 1 0.5
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 1 1
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.002 1 1
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Trichomonas vaginalis DNA helicase recq, putative 0.002 1 0.5
Schistosoma mansoni DNA helicase recq5 0.002 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.3451 0.0381
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 1 0.5
Onchocerca volvulus 0.0005 0 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 1 1
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Onchocerca volvulus 0.0005 0 0.5
Loa Loa (eye worm) RecQ helicase 0.002 1 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 1 1
Trichomonas vaginalis DNA helicase recq1, putative 0.002 1 0.5
Giardia lamblia Sgs1 DNA helicase, putative 0.002 1 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 1 1
Entamoeba histolytica recQ family helicase, putative 0.002 1 1
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 1 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 1 0.5
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.3451 1
Onchocerca volvulus 0.0005 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (ADMET) = 13.5 uM Binding affinity to human CYP1A1 ChEMBL. 20813430
Kd (ADMET) = 24 uM Binding affinity to rat CYP2B1 ChEMBL. 20813430

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

1 literature reference was collected for this gene.

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