Detailed information for compound 146807

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.638 | Formula: C25H43N5O8
  • H donors: 5 H acceptors: 6 LogP: 0.2 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)[C@H]1CCCOC(=O)NCCCC[C@H](NC(=O)[C@@H]1CC(C)C)C(=O)N[C@@H](C(=O)N1CCOCC1)C
  • InChi: 1S/C25H43N5O8/c1-16(2)15-19-18(22(32)29-36)7-6-12-38-25(35)26-9-5-4-8-20(28-21(19)31)23(33)27-17(3)24(34)30-10-13-37-14-11-30/h16-20,36H,4-15H2,1-3H3,(H,26,35)(H,27,33)(H,28,31)(H,29,32)/t17-,18+,19-,20+/m1/s1
  • InChiKey: NOVJFAUTBKKWPT-WCIQWLHISA-N  

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 ADAM metallopeptidase domain 17 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis adam 0.0267 0.0445 0.103
Onchocerca volvulus Matrix metalloproteinase homolog 0.0255 0.0398 0.5158
Loa Loa (eye worm) matrixin family protein 0.0364 0.0825 0.0825
Echinococcus granulosus adam 0.0267 0.0445 0.0904
Echinococcus granulosus transient receptor potential cation channel 0.122 0.4169 0.8478
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0504 0.1372 0.279
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.1199 0.4087 0.9461
Brugia malayi Disintegrin family protein 0.0227 0.0288 0.1478
Echinococcus multilocularis transient receptor potential cation channel 0.122 0.417 0.9653
Schistosoma mansoni hypothetical protein 0.0163 0.0039 0.009
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.1258 0.432 1
Brugia malayi hypothetical protein 0.0267 0.0445 0.2409
Loa Loa (eye worm) matrixin family protein 0.0255 0.0398 0.0398
Schistosoma mansoni dihydroceramide desaturase 0.0227 0.0288 0.0666
Onchocerca volvulus Matrilysin homolog 0.0341 0.0735 1
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0594 0.1724 1
Echinococcus multilocularis adam 17 protease 0.1258 0.432 1
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0594 0.1724 0.3992
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0504 0.1372 0.3176
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0857 0.2751 0.6369
Echinococcus granulosus ankyrin repeat protein 0.1199 0.4087 0.831
Echinococcus multilocularis disintegrin and metalloproteinase 0.0227 0.0288 0.0666
Echinococcus granulosus disintegrin and metalloproteinase 0.0227 0.0288 0.0585
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0594 0.1724 0.3992
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0201 0.0188 0.0436
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0267 0.0445 0.103
Echinococcus granulosus adam 17 protease 0.1411 0.4918 1
Echinococcus multilocularis ankyrin repeat protein 0.1199 0.4087 0.9461
Loa Loa (eye worm) hypothetical protein 0.0201 0.0188 0.0188
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0857 0.2751 0.5594
Brugia malayi Matrixin family protein 0.0364 0.0825 0.4665
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0594 0.1724 0.3506

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 10 mg kg-1 Oral effective dose against LPS stimulated TNF-alpha release in mice. ChEMBL. 11472217
ED50 (functional) > 10 mg kg-1 Oral effective dose against LPS stimulated TNF-alpha release in mice. ChEMBL. 11472217
IC50 (functional) = 0.15 uM Inhibition of LPS-stimulated TNF-alpha release in human whole blood ChEMBL. 11472217
IC50 (functional) = 0.15 uM Inhibition of LPS-stimulated TNF-alpha release in human whole blood ChEMBL. 11472217

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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