Detailed information for compound 334004

Basic information

Technical information
  • TDR Targets ID: 334004
  • Name: 3-anilino-1-benzyl-4-phenylpyrrole-2,5-dione
  • MW: 354.401 | Formula: C23H18N2O2
  • H donors: 1 H acceptors: 2 LogP: 4.36 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C(=C(C(=O)N1Cc1ccccc1)c1ccccc1)Nc1ccccc1
  • InChi: 1S/C23H18N2O2/c26-22-20(18-12-6-2-7-13-18)21(24-19-14-8-3-9-15-19)23(27)25(22)16-17-10-4-1-5-11-17/h1-15,24H,16H2
  • InChiKey: GLDDBILAEOMQJI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-anilino-1-benzyl-4-phenyl-pyrrole-2,5-dione
  • 3-phenyl-4-phenylazanyl-1-(phenylmethyl)pyrrole-2,5-dione
  • 3-anilino-1-benzyl-4-phenyl-3-pyrroline-2,5-quinone
  • 3-phenyl-4-(phenylamino)-1-(phenylmethyl)pyrrole-2,5-dione
  • 1-(benzyl)-3-phenyl-4-(phenylamino)-3-pyrroline-2,5-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 2 Starlite/ChEMBL References
Homo sapiens glycogen synthase kinase 3 beta Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group H, member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) Get druggable targets OG5_126888 All targets in OG5_126888
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor nuclear receptor subfamily 1, group H, member 3 387 aa 321 aa 28.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus protein kinase shaggy 0.0058 0.1952 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.1952 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 1 1
Echinococcus multilocularis protein kinase shaggy 0.0058 0.1952 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.1952 0.1952
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0058 0.1952 0.5
Brugia malayi intracellular kinase 0.0058 0.1952 0.1952
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0058 0.1952 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0058 0.1952 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.1952 0.1952
Trypanosoma brucei protein kinase, putative 0.0058 0.1952 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0207 1 1
Onchocerca volvulus 0.0058 0.1952 0.1952
Giardia lamblia Kinase, CMGC GSK 0.0058 0.1952 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.1952 0.5
Plasmodium vivax glycogen synthase kinase 3, putative 0.0058 0.1952 0.5
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0058 0.1952 0.5
Giardia lamblia Kinase, CMGC GSK 0.0058 0.1952 0.5
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0058 0.1952 1
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.1952 0.5
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0058 0.1952 0.5
Plasmodium falciparum glycogen synthase kinase 3 0.0058 0.1952 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.1952 0.5
Entamoeba histolytica protein kinase, putative 0.0058 0.1952 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 70 nM Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor) ChEMBL. 16107141
EC50 (binding) = 70 nM Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor) ChEMBL. 16107141
EC50 (binding) = 100 nM Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor) ChEMBL. 16107141
EC50 (binding) = 100 nM Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor) ChEMBL. 16107141
EC50 (binding) = 1.32 uM Effective concentration in human ATP binding cassette transporter A1 (ABCA1) transcriptional activation assay ChEMBL. 16107141
IC50 (binding) > 5000 nM Inhibition of human GSK-3beta ChEMBL. 16107141
IC50 (binding) > 5000 nM Inhibition of human GSK-3beta ChEMBL. 16107141
RE (binding) = 0.3 Relative efficacy for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha compared to GW3965 ChEMBL. 16107141
RE (binding) = 0.5 Relative efficacy for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha compared to GW3965 ChEMBL. 16107141
RE (binding) = 0.6 Relative efficacy in human ATP binding cassette transporter A1 (ABCA1) transcriptional activation assay compared to GW3965 ChEMBL. 16107141

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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