Detailed information for compound 440112

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 700.908 | Formula: C37H60N6O7
  • H donors: 5 H acceptors: 7 LogP: 5.38 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)C(=O)NC(C)C)CCCC2
  • InChi: 1S/C37H60N6O7/c1-7-13-25(29(44)33(47)39-24-18-19-24)40-31(45)27-20-23-16-11-12-17-26(23)43(27)36(50)30(37(4,5)6)42-32(46)28(22-14-9-8-10-15-22)41-35(49)34(48)38-21(2)3/h21-28,30H,7-20H2,1-6H3,(H,38,48)(H,39,47)(H,40,45)(H,41,49)(H,42,46)/t23-,25-,26-,27-,28-,30+/m0/s1
  • InChiKey: CCYKSRHHWIBXQE-MXFPNWFMSA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) matrixin family protein 0.0391 0.1698 0.1698
Echinococcus multilocularis laminin 0.0413 0.1907 0.0562
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0547 0.3157 0.2019
Brugia malayi Matrixin family protein 0.0391 0.1698 0.5658
Onchocerca volvulus Arrow homolog 0.0371 0.1519 1
Brugia malayi Fibulin-1 precursor 0.0413 0.1907 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0361 0.1426 0.1426
Echinococcus granulosus laminin 0.0413 0.1907 0.0562
Onchocerca volvulus Matrilysin homolog 0.0365 0.1459 0.9253
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0371 0.1519 0.1519
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0411 0.1893 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0411 0.1893 0.0545
Echinococcus multilocularis fibrillin 1 0.0413 0.1907 0.0562
Schistosoma mansoni egf-like domain protein 0.0371 0.1519 0.1519
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0411 0.1893 0.0545
Loa Loa (eye worm) hypothetical protein 0.0413 0.1907 0.1907
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0411 0.1893 0.1893
Loa Loa (eye worm) AStacin protease 0.0801 0.5523 0.5523
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0411 0.1893 0.0545
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0411 0.1893 0.0545
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0371 0.1519 0.1938
Loa Loa (eye worm) matrixin family protein 0.0285 0.0711 0.0711
Loa Loa (eye worm) hypothetical protein 0.0411 0.1893 0.1893
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.1281 1 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.1281 1 1
Loa Loa (eye worm) hypothetical protein 0.0371 0.1519 0.1519
Loa Loa (eye worm) hypothetical protein 0.1229 0.9514 0.9514
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0547 0.3157 0.2019
Echinococcus multilocularis Tolloid protein 1 0.1281 1 1
Loa Loa (eye worm) hypothetical protein 0.0522 0.292 0.292
Loa Loa (eye worm) hypothetical protein 0.0371 0.1519 0.1519
Toxoplasma gondii calcium binding egf domain-containing protein 0.0413 0.1907 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0413 0.1907 0.1907
Toxoplasma gondii calcium binding egf domain-containing protein 0.0413 0.1907 1
Brugia malayi Calcium binding EGF domain containing protein 0.0413 0.1907 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against Huh7 cells by MTS assay ChEMBL. 17482818
IC50 (functional) = 0.4 uM Inhibition of HCV replicon RNA production in HUh7 cells ChEMBL. 17482818
Ki (binding) = 0.16 uM Inhibition of HCV NS3 4A protease ChEMBL. 17482818
Selectivity index (functional) > 249 Selectivity index, ratio of CC50 for Huh7cells to IC50 for HCV ChEMBL. 17482818

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.