Detailed information for compound 264105

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 763.011 | Formula: C39H74N2O12
  • H donors: 4 H acceptors: 5 LogP: 2.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@@H]1OC(=O)[C@@H](C)[C@@H](OC2OC(C)C(C(C2)(C)OC)O)[C@@H](C)[C@@H](OC2OC(C)CC(C2O)N(C)C)[C@@](C[C@H](CN([C@H]([C@H]([C@@]1(C)O)OC)C)C)C)(C)O
  • InChi: 1S/C39H74N2O12/c1-16-28-39(10,46)34(47-14)25(6)41(13)20-21(2)18-37(8,45)33(53-36-30(42)27(40(11)12)17-22(3)49-36)23(4)31(24(5)35(44)51-28)52-29-19-38(9,48-15)32(43)26(7)50-29/h21-34,36,42-43,45-46H,16-20H2,1-15H3/t21-,22?,23+,24-,25-,26?,27?,28-,29?,30?,31+,32?,33-,34-,36?,37-,38?,39-/m1/s1
  • InChiKey: OSZRRSLLTNMJBN-DCMTWRGQSA-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
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1052 0.3787 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2751 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0009 0.0009
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0018 0.0009 0.0009
Echinococcus multilocularis tumor protein p63 0.0334 0.1162 0.1154
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2751 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0373 0.0364
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1052 0.3787 1
Brugia malayi ecdysteroid receptor 0.0018 0.0009 0.0009
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0009 0.0009
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0018 0.0009 0.0009
Onchocerca volvulus 0.0049 0.012 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0018 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0025 0.0032 0.0024
Brugia malayi Dihydrofolate reductase 0.2751 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0018 0.0009 0.0009
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1052 0.3787 1
Chlamydia trachomatis dihydrofolate reductase 0.2751 1 0.5
Brugia malayi nuclear hormone receptor 0.0018 0.0009 0.0009
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2751 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1052 0.3787 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1052 0.3787 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0801 0.2871 0.2865
Brugia malayi nuclear receptor NHR-88 0.0018 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0049 0.012 0.0111
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0018 0.0009 0.0009
Brugia malayi steroid hormone receptor 0.0018 0.0009 0.0009
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0373 0.0364
Echinococcus multilocularis dihydrofolate reductase 0.2751 1 1
Echinococcus granulosus dihydrofolate reductase 0.2751 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0009 0.0009
Loa Loa (eye worm) dihydrofolate reductase 0.2751 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0009 0.0009
Brugia malayi hypothetical protein 0.0025 0.0032 0.0032
Brugia malayi MH2 domain containing protein 0.0118 0.0373 0.0373
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.012 0.0111
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1052 0.3787 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0018 0.0009 0.0009
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0009 0.0009
Schistosoma mansoni dihydrofolate reductase 0.2751 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0018 0.0009 0.0009
Echinococcus granulosus tumor protein p63 0.0334 0.1162 0.1154
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0009 0.0009
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0009 0.0009
Brugia malayi Steroid receptor seven-up type 2 0.0018 0.0009 0.0009
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0018 0.0009 0.0009

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.03 mg ml-1 Minimum inhibitory concentration against macrolide susceptible strain of S. pneumoniae (MB3957) ChEMBL. 9871616
MIC (functional) = 0.03 mg ml-1 Minimum inhibitory concentration against macrolide susceptible strain of Streptococcus pyogenes (MB2874) ChEMBL. 9871616
MIC (functional) = 0.5 mg ml-1 Minimum inhibitory concentration against macrolide susceptible strain of Enterococcus faecium (MB5516) ChEMBL. 9871616
MIC (functional) = 1 mg ml-1 Minimum inhibitory concentration against macrolide susceptible strain of Staphylococcus aureus (MB2865) ChEMBL. 9871616
MIC (functional) = 1 mg ml-1 Minimum inhibitory concentration against macrolide susceptible strains of Bacillus subtilis (MB5586) ChEMBL. 9871616
MIC (functional) = 2 mg ml-1 Minimum inhibitory concentration against macrolide susceptible strains of M. smegmatis (MC2155) ChEMBL. 9871616
MIC (functional) = 8 mg ml-1 Minimum inhibitory concentration against macrolide susceptible strain of Enterococcus faecalis (MB5407) ChEMBL. 9871616

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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