Detailed information for compound 64820

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 727.927 | Formula: C40H61N3O9
  • H donors: 2 H acceptors: 4 LogP: 5.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)/C(=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2NC/C=C/c1ccccc1)C)C)(C)OC)/C
  • InChi: 1S/C40H61N3O9/c1-12-31-40(8)34(43(38(47)52-40)41-20-16-19-29-17-14-13-15-18-29)28(6)32(44)26(4)23-39(7,48-11)35(24(2)21-25(3)36(46)50-31)51-37-33(45)30(42(9)10)22-27(5)49-37/h13-19,21,24,26-28,30-31,33-35,37,41,45H,12,20,22-23H2,1-11H3/b19-16+,25-21+/t24-,26+,27+,28-,30-,31+,33+,34+,35+,37-,39-,40+/m0/s1
  • InChiKey: ZSPQAQKMTIZNMH-CVUXEZETSA-N  


Substructure search Similarity search

Network

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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
Onchocerca volvulus 0.0384 0.0155 0.1208
Onchocerca volvulus 0.0384 0.0155 0.1208
Echinococcus multilocularis tissue type plasminogen activator 0.0488 0.0279 1
Loa Loa (eye worm) PAN domain-containing protein 0.0384 0.0155 0.1208
Loa Loa (eye worm) hypothetical protein 0.0488 0.0279 0.2182
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Onchocerca volvulus 0.0384 0.0155 0.1208
Onchocerca volvulus 0.0384 0.0155 0.1208
Brugia malayi Protein kinase domain containing protein 0.0488 0.0279 0.0279
Onchocerca volvulus 0.0384 0.0155 0.1208
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Onchocerca volvulus 0.0384 0.0155 0.1208
Loa Loa (eye worm) hypothetical protein 0.0384 0.0155 0.1208
Loa Loa (eye worm) PAN domain-containing protein 0.0384 0.0155 0.1208
Onchocerca volvulus 0.0488 0.0279 0.2182
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Schistosoma mansoni hypothetical protein 0.0488 0.0279 0.2182
Brugia malayi Kringle domain containing protein 0.0488 0.0279 0.0279
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1318 0.128 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1318 0.128 1
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Loa Loa (eye worm) hypothetical protein 0.0384 0.0155 0.1208
Brugia malayi Trypsin family protein 0.1318 0.128 0.128
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Mycobacterium ulcerans hypothetical protein 0.0256 0 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0488 0.0279 0.2182
Plasmodium falciparum cysteine repeat modular protein 1 0.0488 0.0279 0.5
Leishmania major hypothetical protein, conserved 0.0488 0.0279 0.5
Toxoplasma gondii PAN domain-containing protein 0.5972 0.6885 1
Loa Loa (eye worm) hypothetical protein 0.0384 0.0155 0.1208
Loa Loa (eye worm) hypothetical protein 0.0384 0.0155 0.1208
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Loa Loa (eye worm) PAN domain-containing protein 0.0384 0.0155 0.1208
Loa Loa (eye worm) hypothetical protein 0.0384 0.0155 0.1208
Toxoplasma gondii PAN domain-containing protein 0.5972 0.6885 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0488 0.0279 0.5
Loa Loa (eye worm) PAN domain-containing protein 0.0384 0.0155 0.1208
Onchocerca volvulus 0.1062 0.0971 0.759
Onchocerca volvulus 0.1318 0.128 1
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Trypanosoma cruzi hypothetical protein, conserved 0.0488 0.0279 0.5
Loa Loa (eye worm) hypothetical protein 0.0384 0.0155 0.1208
Onchocerca volvulus 0.0384 0.0155 0.1208
Onchocerca volvulus 0.0384 0.0155 0.1208
Loa Loa (eye worm) hypothetical protein 0.0384 0.0155 0.1208
Toxoplasma gondii kringle domain-containing protein 0.0488 0.0279 0.0185
Loa Loa (eye worm) hypothetical protein 0.1318 0.128 1
Brugia malayi PAN domain containing protein 0.0384 0.0155 0.0155
Loa Loa (eye worm) PAN domain-containing protein 0.0384 0.0155 0.1208
Onchocerca volvulus 0.0384 0.0155 0.1208
Echinococcus granulosus tissue type plasminogen activator 0.0488 0.0279 1
Onchocerca volvulus 0.0384 0.0155 0.1208
Onchocerca volvulus 0.0384 0.0155 0.1208
Loa Loa (eye worm) hypothetical protein 0.1318 0.128 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.02 ug ml-1 In vitro antibacterial activity of 6538P strain of Gram positive bacteria S. aureus ChEMBL. 9572891
MIC (functional) = 0.03 ug ml-1 In vitro antibacterial activity of ATCC6303 strain of Gram positive bacteria S. pneumoniae ChEMBL. 9572891
MIC (functional) = 0.06 ug ml-1 In vitro antibacterial activity of EES61 strain of Gram positive bacteria S. pyogenes ChEMBL. 9572891
MIC (functional) = 0.1 ug ml-1 In vitro antibacterial activity of A5177 strain of Gram positive bacteria S. aureus ChEMBL. 9572891
MIC (functional) = 0.5 ug ml-1 In vitro antibacterial activity of PIU2584 strain of Gram positive bacteria S. pyogenes ChEMBL. 9572891
MIC (functional) = 1 ug ml-1 In vitro antibacterial activity of 5649 strain of Gram positive bacteria S. pneumoniae ChEMBL. 9572891
MIC (functional) = 8 ug ml-1 In vitro antibacterial activity of DILL strain of Gram positive bacteria Haemophilus influenzae ChEMBL. 9572891
MIC (functional) = 32 ug ml-1 In vitro antibacterial activity of 930 strain of Gram positive bacteria S. pyogenes ChEMBL. 9572891
MIC (functional) = 32 ug ml-1 In vitro antibacterial activity of 5979 strain of Gram positive bacteria S. pneumoniae ChEMBL. 9572891
MIC (functional) = 100 ug ml-1 In vitro antibacterial activity of A-5278 strain of Gram positive bacteria S. aureus ChEMBL. 9572891

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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