Detailed information for compound 1883699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 648.595 | Formula: C32H30F6N4O4
  • H donors: 0 H acceptors: 3 LogP: 5.28 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1N1CCN(CC1)C(=O)[C@]1(Oc2ccc(cc2)C(F)(F)F)C[C@@H]2C[C@@H]2N(C1)C(=O)c1cnccc1C(F)(F)F
  • InChi: 1S/C32H30F6N4O4/c1-45-27-5-3-2-4-25(27)40-12-14-41(15-13-40)29(44)30(46-22-8-6-21(7-9-22)31(33,34)35)17-20-16-26(20)42(19-30)28(43)23-18-39-11-10-24(23)32(36,37)38/h2-11,18,20,26H,12-17,19H2,1H3/t20-,26-,30-/m0/s1
  • InChiKey: GOMYHFSPYIOHQU-OHKIHNLFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Echinococcus granulosus PAK box P21 Rho binding 0.0182 0.0834 0.0912
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0186 0.0851 0.093
Chlamydia trachomatis DNA topoisomerase I 0.0013 0.0039 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0013 0.0039 0.0043
Schistosoma mansoni protein kinase 0.0186 0.0851 1
Echinococcus multilocularis PAK box P21 Rho binding 0.0186 0.0851 0.093
Entamoeba histolytica protein kinase, putative 0.0186 0.0851 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0186 0.0851 0.093
Schistosoma mansoni hypothetical protein 0.0013 0.0039 0.0459
Entamoeba histolytica protein kinase, putative 0.0186 0.0851 1
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0182 0.0834 0.0834
Schistosoma mansoni hypothetical protein 0.0013 0.0039 0.0459
Leishmania major hypothetical protein, conserved 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.0834 0.0834
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.0039 1
Schistosoma mansoni protein kinase 0.0186 0.0851 1
Brugia malayi P21-Rho-binding domain containing protein 0.0182 0.0834 0.0834
Schistosoma mansoni hypothetical protein 0.0182 0.0834 0.9802
Plasmodium vivax hypothetical protein, conserved 0.0013 0.0039 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0005 0 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0005 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0013 0.0039 1
Trichomonas vaginalis conserved hypothetical protein 0.0182 0.0834 0.9792
Onchocerca volvulus 0.0013 0.0039 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0013 0.0039 0.0039
Echinococcus multilocularis PAK box P21 Rho binding 0.0182 0.0834 0.0912
Leishmania major hypothetical protein, conserved 0.0005 0 0.5
Schistosoma mansoni hypothetical protein 0.0182 0.0834 0.9802
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0013 0.0039 0.0039
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0186 0.0851 0.093
Trypanosoma cruzi WLM domain containing protein, putative 0.0005 0 0.5
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0182 0.0834 0.9802
Entamoeba histolytica protein kinase, putative 0.0186 0.0851 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0005 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.0039 0.0043
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0005 0 0.5
Leishmania major hypothetical protein, conserved 0.0005 0 0.5
Schistosoma mansoni brg-1 associated factor 0.0013 0.0039 0.0459
Leishmania major hypothetical protein, conserved 0.0005 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0005 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0005 0 0.5
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0182 0.0834 0.0912
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0182 0.0834 0.0912
Entamoeba histolytica p21-activated kinase 0.0186 0.0851 1
Echinococcus granulosus SWI:SNF matrix associated 0.0013 0.0039 0.0043
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0186 0.0851 0.093
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0013 0.0039 0.5
Schistosoma mansoni tyrosine kinase 0.0182 0.0834 0.9802
Leishmania major hypothetical protein, conserved 0.0005 0 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.0039 0.0459
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.0039 0.0043
Trichomonas vaginalis STE family protein kinase 0.0186 0.0851 1
Loa Loa (eye worm) brahma associated protein 0.0013 0.0039 0.0039
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0005 0 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0013 0.0039 0.0043
Trypanosoma brucei hypothetical protein, conserved 0.0005 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0005 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0005 0 0.5
Schistosoma mansoni hypothetical protein 0.0182 0.0834 0.9802
Brugia malayi brahma associated protein 60 kDa 0.0013 0.0039 0.0039
Brugia malayi Protein kinase domain 0.0186 0.0851 0.0851
Brugia malayi P21-Rho-binding domain containing protein 0.0182 0.0834 0.0834
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0005 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0182 0.0834 0.9802
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0013 0.0039 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0013 0.0039 0.0043
Schistosoma mansoni protein kinase 0.0182 0.0834 0.9802
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0186 0.0851 0.093
Schistosoma mansoni protein kinase 0.0186 0.0851 1
Trichomonas vaginalis STE family protein kinase 0.0186 0.0851 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0186 0.0851 0.093
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.1954 0.9145 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0013 0.0039 1
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.2137 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0005 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0005 0 0.5
Trichomonas vaginalis STE family protein kinase 0.0186 0.0851 1
Trichomonas vaginalis STE family protein kinase 0.0186 0.0851 1
Giardia lamblia Kinase, STE STE20 0.0186 0.0851 0.5
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.1954 0.9145 1
Entamoeba histolytica protein kinase, putative 0.0186 0.0851 1
Trichomonas vaginalis STE family protein kinase 0.0186 0.0851 1
Brugia malayi WH1 domain containing protein 0.0182 0.0834 0.0834
Chlamydia trachomatis SWIB complex protein 0.0013 0.0039 0.5
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0182 0.0834 0.0912
Brugia malayi brahma associated protein 60 kDa 0.0013 0.0039 0.0039

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.6 uM Binding affinity to HDM2 (unknown origin) by fluorescence polarization peptide displacement assay ChEMBL. 24656661

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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