Detailed information for compound 1498550

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 769.894 | Formula: C44H50F3N5O4
  • H donors: 2 H acceptors: 4 LogP: 5.31 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C[C@H]1C[C@H](C(=O)N2CCCCC2)[C@@]2(N(C1=O)CCc1c2[nH]c2c1ccc(c2)CCC(=O)N(C)C)CCc1ccccc1)NCc1cccc(c1)C(F)(F)F
  • InChi: 1S/C44H50F3N5O4/c1-50(2)39(54)17-15-30-14-16-34-35-19-23-52-41(55)32(27-38(53)48-28-31-12-9-13-33(24-31)44(45,46)47)26-36(42(56)51-21-7-4-8-22-51)43(52,40(35)49-37(34)25-30)20-18-29-10-5-3-6-11-29/h3,5-6,9-14,16,24-25,32,36,49H,4,7-8,15,17-23,26-28H2,1-2H3,(H,48,53)/t32-,36-,43+/m1/s1
  • InChiKey: XKBMKKUCQHTGEJ-VCSPAKAYSA-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 nuclear factor, erythroid 2-like 2 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
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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2503 1
Entamoeba histolytica hypothetical protein 0.0043 0.2503 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2503 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2503 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.2503 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2503 1
Entamoeba histolytica hypothetical protein 0.0043 0.2503 0.5
Brugia malayi hypothetical protein 0.0043 0.2503 0.2503
Schistosoma mansoni hypothetical protein 0.0043 0.2503 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 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) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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