Detailed information for compound 1723212

Basic information

Technical information
  • TDR Targets ID: 1723212
  • Name: (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo -4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoli ne-3-carboxylate
  • MW: 507.619 | Formula: C33H33NO4
  • H donors: 1 H acceptors: 2 LogP: 6.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)COC(=O)C1=C(C)NC2=C(C1c1ccc(cc1)c1ccccc1)C(=O)CC(C2)(C)C
  • InChi: 1S/C33H33NO4/c1-21-29(32(36)38-20-22-10-16-26(37-4)17-11-22)30(31-27(34-21)18-33(2,3)19-28(31)35)25-14-12-24(13-15-25)23-8-6-5-7-9-23/h5-17,30,34H,18-20H2,1-4H3
  • InChiKey: KWRLMPIRYMLKEJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylic acid (4-methoxyphenyl)methyl ester
  • 5-keto-2,7,7-trimethyl-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylic acid (4-methoxybenzyl) ester
  • 5805-16-3
  • EU-0004325
  • BAS 01404135
  • Oprea1_255591
  • A2159/0090709
  • Oprea1_174545

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens transforming growth factor, beta receptor II (70/80kDa) 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
Loa Loa (eye worm) hypothetical protein 0.0028 0.0773 0.0773
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0008 0.0089 0.0089
Brugia malayi MH1 domain containing protein 0.0008 0.0089 0.0235
Echinococcus granulosus mothers against decapentaplegic 5 0.0008 0.0089 0.0089
Leishmania major importin beta-1 subunit, putative 0.0023 0.0593 1
Schistosoma mansoni smad1 5 8 and 0.0008 0.0089 0.0089
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0593 1
Entamoeba histolytica hypothetical protein 0.0023 0.0593 1
Brugia malayi Importin beta-1 subunit 0.0028 0.0773 0.2052
Schistosoma mansoni ran 0.0021 0.0521 0.0521
Schistosoma mansoni smad 0.0008 0.0089 0.0089
Brugia malayi Smad1 0.0008 0.0089 0.0235
Loa Loa (eye worm) MH1 domain-containing protein 0.0008 0.0089 0.0089
Echinococcus granulosus importin subunit beta 1 0.0028 0.0773 0.0773
Echinococcus granulosus TGF beta signal transducer SmadC 0.0008 0.0089 0.0089
Loa Loa (eye worm) Smad1 0.0008 0.0089 0.0089
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0521 0.6744
Trichomonas vaginalis ran, putative 0.0021 0.0521 0.8795
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.3768 0.3768
Brugia malayi MH2 domain containing protein 0.0008 0.0089 0.0235
Brugia malayi RNA, U transporter 1 0.0079 0.2531 0.6718
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0593 1
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0773 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0773 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.3768 0.3768
Leishmania major GTP-binding protein, putative 0.0021 0.0521 0.8795
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0521 0.0521
Schistosoma mansoni importin beta-1 0.0028 0.0773 0.0773
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0521 0.0521
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0521 0.6744
Echinococcus granulosus smad 0.0008 0.0089 0.0089
Brugia malayi MH2 domain containing protein 0.0116 0.3768 1
Schistosoma mansoni ran 0.0021 0.0521 0.0521
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0521 0.0521
Schistosoma mansoni smad1 5 8 and 0.0008 0.0089 0.0089
Loa Loa (eye worm) MH2 domain-containing protein 0.0008 0.0089 0.0089
Echinococcus multilocularis Smad4 0.0008 0.0089 0.0089
Plasmodium vivax importin-beta 2, putative 0.0028 0.0773 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0773 1
Entamoeba histolytica Ran family GTPase 0.0021 0.0521 0.8795
Echinococcus multilocularis mothers against decapentaplegic 5 0.0008 0.0089 0.0089
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0773 0.0773
Schistosoma mansoni Smad4 0.0008 0.0089 0.0089
Schistosoma mansoni smad1 5 8 and 0.0008 0.0089 0.0089
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0593 1
Brugia malayi MH2 domain containing protein 0.0008 0.0089 0.0235
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0521 0.6744
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0521 0.5
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0521 0.1384
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0008 0.0089 0.0089
Echinococcus granulosus Smad4 0.0008 0.0089 0.0089
Echinococcus multilocularis smad 0.0008 0.0089 0.0089
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0593 1
Plasmodium falciparum importin beta, putative 0.0028 0.0773 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0521 0.6744
Brugia malayi MH1 domain containing protein 0.0008 0.0089 0.0235

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.83 uM Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation after 2 to 22 hrs by dual Luciferase Assay ChEMBL. 23130626
Inhibition (binding) = 72 % Inhibition of TGBR2 signaling in human HEK293T cells assessed as inhibition of SMAD activation at 2.5 uM after 2 to 22 hrs by dual Luciferase Assay ChEMBL. 23130626

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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