Detailed information for compound 331997

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 788.969 | Formula: C44H60N4O9
  • H donors: 1 H acceptors: 5 LogP: 4.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[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](C2=NCCN3[C@@H]([C@]1(C)OC3=O)[C@H]2C)C)(C)OCC#Cc1cnc2c(c1)cccc2
  • InChi: 1S/C44H60N4O9/c1-11-34-44(8)38-27(4)35(45-18-19-48(38)42(52)57-44)25(2)23-43(7,53-20-14-15-30-22-31-16-12-13-17-32(31)46-24-30)39(28(5)36(49)29(6)40(51)55-34)56-41-37(50)33(47(9)10)21-26(3)54-41/h12-13,16-17,22,24-29,33-34,37-39,41,50H,11,18-21,23H2,1-10H3/t25-,26-,27+,28+,29-,33+,34-,37-,38-,39-,41+,43+,44-/m1/s1
  • InChiKey: AHYCCRKYXFRSHS-NUWZDZSJSA-N  

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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0878 0.1718 0.106
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3127 0.6515 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3127 0.6515 1
Echinococcus multilocularis dihydrofolate reductase 0.4761 1 1
Echinococcus granulosus thymidylate synthase 0.0878 0.1718 0.1718
Brugia malayi Dihydrofolate reductase 0.4761 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.4761 1 1
Onchocerca volvulus 0.0878 0.1718 0.5
Echinococcus multilocularis thymidylate synthase 0.0878 0.1718 0.1718
Schistosoma mansoni dihydrofolate reductase 0.4761 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0107 0.0073 0.0073
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3127 0.6515 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0878 0.1718 0.1718
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0099 0.0056 0.0056
Brugia malayi hypothetical protein 0.0418 0.0736 0.0724
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.4761 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0107 0.0073 0.0073
Brugia malayi thymidylate synthase 0.0878 0.1718 0.1708
Loa Loa (eye worm) hypothetical protein 0.0107 0.0073 0.0043
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3127 0.6515 0.5
Chlamydia trachomatis dihydrofolate reductase 0.4761 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0418 0.0736 0.5
Loa Loa (eye worm) thymidylate synthase 0.0878 0.1718 0.1693
Brugia malayi Metabotropic glutamate receptor precursor. 0.0087 0.003 0.0017
Echinococcus granulosus dihydrofolate reductase 0.4761 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.4761 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3127 0.6515 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.4761 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3127 0.6515 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) <= 0.004 ug ml-1 Minimum inhibitory concentration against Streptococcus pneumoniae ATCC 6303 (erythromycin-susceptible strain) ChEMBL. 15863336
MIC (functional) = 0.015 ug ml-1 Minimum inhibitory concentration against Streptococcus pyogenes EES61 (erythromycin-susceptible strain) ChEMBL. 15863336
MIC (functional) = 0.1 ug ml-1 Minimum inhibitory concentration against Staphylococcus aureus 6538P (erythromycin-susceptiblestrain) ChEMBL. 15863336
MIC (functional) = 0.1 ug ml-1 Minimum inhibitory concentration against Staphylococcus aureus A5177 (erythromycin-resistant strain ChEMBL. 15863336
MIC (functional) = 0.25 ug ml-1 Minimum inhibitory concentration against Streptococcus pneumoniae 5649 strain ChEMBL. 15863336
MIC (functional) = 1 ug ml-1 Minimum inhibitory concentration against Streptococcus pyogenes 930 (erythromycin-resistant strain) ChEMBL. 15863336
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration against Streptococcus pneumoniae 5979 strain ChEMBL. 15863336
MIC (functional) = 2 ug ml-1 Minimum inhibitory concentration against Haemophilus influenzae GYR1435 (erythromycin susceptible strain) ChEMBL. 15863336

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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