Detailed information for compound 1853212

Basic information

Technical information
  • TDR Targets ID: 1853212
  • Name: 5-[[1-(4-chlorophenyl)-2,5-di(phenyl)pyrrol-3 -yl]methylidene]-1-(3,4-dimethylphenyl)-3-phe nyl-2-sulfanylidene-1,3-diazinane-4,6-dione
  • MW: 664.214 | Formula: C41H30ClN3O2S
  • H donors: 0 H acceptors: 2 LogP: 10.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)n1c(c2ccccc2)c(cc1c1ccccc1)/C=C\1/C(=O)N(c2ccccc2)C(=S)N(C1=O)c1ccc(c(c1)C)C
  • InChi: 1S/C41H30ClN3O2S/c1-27-18-21-35(24-28(27)2)45-40(47)36(39(46)44(41(45)48)33-16-10-5-11-17-33)25-31-26-37(29-12-6-3-7-13-29)43(34-22-19-32(42)20-23-34)38(31)30-14-8-4-9-15-30/h3-26H,1-2H3/b36-25-
  • InChiKey: DHKBUMFBNWOQQG-LAKKEJQSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5Z)-5-[[1-(4-chlorophenyl)-2,5-di(phenyl)pyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
  • 5-[[1-(4-chlorophenyl)-2,5-di(phenyl)pyrrol-3-yl]methylene]-1-(3,4-dimethylphenyl)-3-phenyl-2-thioxo-hexahydropyrimidine-4,6-dione
  • (5Z)-5-[[1-(4-chlorophenyl)-2,5-di(phenyl)pyrrol-3-yl]methylene]-1-(3,4-dimethylphenyl)-3-phenyl-2-thioxo-hexahydropyrimidine-4,6-dione
  • 5-[[1-(4-chlorophenyl)-2,5-di(phenyl)-3-pyrrolyl]methylene]-1-(3,4-dimethylphenyl)-3-phenyl-2-thioxohexahydropyrimidine-4,6-dione
  • (5Z)-5-[[1-(4-chlorophenyl)-2,5-di(phenyl)-3-pyrrolyl]methylene]-1-(3,4-dimethylphenyl)-3-phenyl-2-thioxohexahydropyrimidine-4,6-dione
  • 5-[[1-(4-chlorophenyl)-2,5-di(phenyl)pyrrol-3-yl]methylene]-1-(3,4-dimethylphenyl)-3-phenyl-2-thioxo-hexahydropyrimidine-4,6-quinone
  • (5Z)-5-[[1-(4-chlorophenyl)-2,5-di(phenyl)pyrrol-3-yl]methylene]-1-(3,4-dimethylphenyl)-3-phenyl-2-thioxo-hexahydropyrimidine-4,6-quinone
  • BAS 00887426

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens MDM2 proto-oncogene, E3 ubiquitin protein ligase 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0013 0.0334 0.0334
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0254 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0254 1 1
Schistosoma mansoni hypothetical protein 0.0013 0.0334 0.0334
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.0334 0.0334
Schistosoma mansoni hypothetical protein 0.0013 0.0334 0.0334
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0013 0.0334 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0254 1 1
Giardia lamblia Kinase, CMGC MAPK 0.0254 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0254 1 1
Schistosoma mansoni hypothetical protein 0.0013 0.0334 0.0334
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0254 1 1
Chlamydia trachomatis DNA topoisomerase I 0.0013 0.0334 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0254 1 1
Loa Loa (eye worm) brahma associated protein 0.0013 0.0334 0.0334
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.0334 1
Schistosoma mansoni brg-1 associated factor 0.0013 0.0334 0.0334
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0254 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0254 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0013 0.0334 0.0334
Brugia malayi SWIB/MDM2 domain containing protein 0.0013 0.0334 0.0334
Echinococcus multilocularis mitogen activated protein kinase 3 0.0254 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.0013 0.0334 0.0334
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0013 0.0334 0.0334
Trypanosoma brucei protein kinase, putative 0.0254 1 1
Plasmodium vivax hypothetical protein, conserved 0.0013 0.0334 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0254 1 1
Brugia malayi brahma associated protein 60 kDa 0.0013 0.0334 0.0334
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0254 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0013 0.0334 0.0334
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.0334 0.0334
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0013 0.0334 0.0334
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0254 1 1
Onchocerca volvulus 0.0013 0.0334 1
Echinococcus granulosus mitogen activated protein kinase 0.0254 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.0334 0.0334
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.0334 1
Chlamydia trachomatis SWIB complex protein 0.0013 0.0334 0.5
Brugia malayi brahma associated protein 60 kDa 0.0013 0.0334 0.0334
Trichomonas vaginalis CMGC family protein kinase 0.0254 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0254 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0254 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0254 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0254 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 256 nM Inhibition of MDM2-p53 interaction (unknown origin) by ELISA ChEMBL. 24078862

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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