Detailed information for compound 1538573

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.503 | Formula: C24H27N5O2
  • H donors: 2 H acceptors: 3 LogP: 3.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)NC(=O)N1CCc2c(C1)cnc(n2)Nc1ccc(cc1)C(C)C
  • InChi: 1S/C24H27N5O2/c1-16(2)17-7-9-19(10-8-17)26-23-25-14-18-15-29(12-11-22(18)28-23)24(30)27-20-5-4-6-21(13-20)31-3/h4-10,13-14,16H,11-12,15H2,1-3H3,(H,27,30)(H,25,26,28)
  • InChiKey: MOLXKHJUXKAVLZ-UHFFFAOYSA-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 SMAD family member 2 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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative 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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi RNA recognition motif domain containing 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 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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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
Schistosoma japonicum TAR DNA-binding protein 43, putative 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 RNA binding protein 0.0076 0.4313 0.4313
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Brugia malayi TAR-binding protein 0.0076 0.4313 0.4313
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4313 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4313 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0025 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1044 0.2421
Brugia malayi hypothetical protein 0.0038 0.1044 0.1044
Schistosoma mansoni hypothetical protein 0.0041 0.1343 0.3114
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4313 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1044 0.2421
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4313 0.4313
Schistosoma mansoni hypothetical protein 0.0038 0.1044 0.2421
Loa Loa (eye worm) hypothetical protein 0.006 0.2944 0.2944
Onchocerca volvulus 0.0025 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4313 1
Entamoeba histolytica hypothetical protein 0.0038 0.1044 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.4313 1
Entamoeba histolytica hypothetical protein 0.0038 0.1044 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.4313 0.4313
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2944 0.2944
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0025 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4313 0.4313
Entamoeba histolytica hypothetical protein 0.0038 0.1044 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1044 0.2421
Entamoeba histolytica hypothetical protein 0.0038 0.1044 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1343 0.1343
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2944 0.2944
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4313 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4313 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1343 0.1343
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4313 0.4313
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2944 0.2944
Onchocerca volvulus Bile acid receptor homolog 0.0025 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 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) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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