Detailed information for compound 1198607

Basic information

Technical information
  • TDR Targets ID: 1198607
  • Name: MLS000590328
  • MW: 461.551 | Formula: C31H27NO3
  • H donors: 0 H acceptors: 3 LogP: 4.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC12C3C(=O)N(C(=O)[C@H]3C(C2=O)(C(=C1c1ccccc1)c1ccccc1)CC)c1ccccc1
  • InChi: 1S/C31H27NO3/c1-3-30-23(20-14-8-5-9-15-20)24(21-16-10-6-11-17-21)31(4-2,29(30)35)26-25(30)27(33)32(28(26)34)22-18-12-7-13-19-22/h5-19,25-26H,3-4H2,1-2H3/t25-,26?,30?,31?/m0/s1
  • InChiKey: MNFWZFBOPHBPIM-TWFQBQIASA-N  

Network

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Synonyms

  • SMR000217404
  • Oprea1_151449
  • STOCK2S-13356

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis transient receptor potential cation channel 0.0175 0.5831 0.5831
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Echinococcus granulosus ankyrin repeat protein 0.0155 0.5086 0.5086
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.152 0.152
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.152 0.152
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.152 0.152
Onchocerca volvulus 0.0058 0.1446 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0803 0.0803
Schistosoma mansoni survival motor neuron protein 0.0058 0.1446 0.1502
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.152 0.152
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0155 0.5086 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1446 0.1446
Loa Loa (eye worm) hypothetical protein 0.0041 0.0803 0.0803
Schistosoma mansoni hypothetical protein 0.0058 0.1446 0.1502
Echinococcus granulosus transient receptor potential cation channel 0.0175 0.5822 0.5822
Echinococcus multilocularis ankyrin repeat protein 0.0155 0.5086 0.5086

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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