Detailed information for compound 1585292

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.453 | Formula: C25H23NO6
  • H donors: 2 H acceptors: 2 LogP: 4.28 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)CNC(=O)c1cccc2c1occ2c1ccc(c(c1)OC)O
  • InChi: 1S/C25H23NO6/c1-29-21-10-7-15(11-23(21)31-3)13-26-25(28)18-6-4-5-17-19(14-32-24(17)18)16-8-9-20(27)22(12-16)30-2/h4-12,14,27H,13H2,1-3H3,(H,26,28)
  • InChiKey: DVVBQHMDSNMHOZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.1149 0.1149
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.1149 0.264
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4353 0.8998
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.1149 0.264
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4353 0.4353
Schistosoma mansoni hypothetical protein 0.0038 0.1149 0.2375
Loa Loa (eye worm) hypothetical protein 0.0082 0.4838 0.4838
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.051 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0798 0.0798
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.1149 0.1149
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.1149 0.264
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.051 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4353 0.8998
Schistosoma mansoni plexin 0.0034 0.0798 0.165
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4353 0.8998
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4353 0.8998
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.8017 0.8017
Loa Loa (eye worm) RNA binding protein 0.0076 0.4353 0.4353
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.8017 0.8017
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Schistosoma mansoni hypothetical protein 0.0082 0.4838 1
Echinococcus multilocularis GPCR, family 2 0.0038 0.1149 0.264
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.8017 0.8017
Brugia malayi plexin A 0.0069 0.3717 0.3717
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.051 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.1149 0.2375
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.2828 0.2828
Brugia malayi Plexin repeat family protein 0.0058 0.2828 0.2828
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.051 0.5
Leishmania major hypothetical protein, conserved 0.003 0.051 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4353 0.4353
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.1149 0.264
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.4838 0.4838
Schistosoma mansoni hypothetical protein 0.0038 0.1149 0.2375
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4353 0.4353
Brugia malayi Latrophilin receptor protein 2 0.0038 0.1149 0.1149
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4353 0.8998
Loa Loa (eye worm) plexin A 0.0069 0.3717 0.3717
Loa Loa (eye worm) hypothetical protein 0.012 0.8017 0.8017
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.051 0.5
Brugia malayi RNA binding protein 0.0076 0.4353 0.4353
Loa Loa (eye worm) hypothetical protein 0.003 0.051 0.051
Schistosoma mansoni hypothetical protein 0.0038 0.1149 0.2375
Onchocerca volvulus 0.0058 0.2828 1
Brugia malayi hypothetical protein 0.003 0.051 0.051
Echinococcus granulosus GPCR family 2 0.0038 0.1149 0.264
Echinococcus granulosus plexin a4 0.0069 0.3717 0.8539
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4353 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.051 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.4353 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1149 0.1149
Echinococcus multilocularis plexin a4 0.0069 0.3717 0.8539
Schistosoma mansoni plexin 0.0058 0.2828 0.5845
Brugia malayi TAR-binding protein 0.0076 0.4353 0.4353
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.051 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0798 0.165

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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