Detailed information for compound 408008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 963.166 | Formula: C51H74N6O12
  • H donors: 4 H acceptors: 8 LogP: 6.77 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NC2CCCCC2)[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)N2)C)C)(C)OC(=O)NC/C=C/c1ccc(cc1)c1ncccn1
  • InChi: 1S/C51H74N6O12/c1-11-38-51(8)42(56-49(63)69-51)31(4)39(58)29(2)28-50(7,68-47(61)54-24-15-17-34-20-22-35(23-21-34)44-52-25-16-26-53-44)43(67-46-40(59)37(57(9)10)27-30(3)64-46)32(5)41(33(6)45(60)65-38)66-48(62)55-36-18-13-12-14-19-36/h15-17,20-23,25-26,29-33,36-38,40-43,46,59H,11-14,18-19,24,27-28H2,1-10H3,(H,54,61)(H,55,62)(H,56,63)/b17-15+/t29-,30-,31+,32+,33-,37+,38-,40-,41+,42-,43-,46+,50-,51-/m1/s1
  • InChiKey: HZALQMUQVPSOIY-SICLICDNSA-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
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0702 0.5031 0.1893
Schistosoma mansoni hypothetical protein 0.0702 0.5031 1
Entamoeba histolytica hypothetical protein, conserved 0.0702 0.5031 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0702 0.5031 0.5031
Mycobacterium ulcerans hypothetical protein 0.0645 0.4493 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0645 0.4493 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.1225 1 1
Toxoplasma gondii hypothetical protein 0.0198 0.0241 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0702 0.5031 0.5031
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0702 0.5031 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0702 0.5031 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0702 0.5031 0.5
Giardia lamblia Rrm3p helicase 0.0702 0.5031 1
Loa Loa (eye worm) hypothetical protein 0.0305 0.1259 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.1225 1 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0305 0.1259 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0702 0.5031 0.5031
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.021 0.0358 0.0358
Trichomonas vaginalis conserved hypothetical protein 0.0702 0.5031 0.5
Plasmodium vivax DNA polymerase alpha, putative 0.018 0.0072 0.5
Brugia malayi DNA polymerase alpha catalytic subunit 0.018 0.0072 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0702 0.5031 0.5031
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.1225 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.058 0.3871 0.3871
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0702 0.5031 0.5031
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0702 0.5031 0.1893
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.058 0.3871 0.3871

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.12 ug ml-1 Antibacterial activity against Streptococcus pneumoniae OC9132 ChEMBL. 16289812
MIC (functional) = 0.25 ug ml-1 Antibacterial activity against Mef(A) efflux pump containing Streptococcus pneumoniae OC4438 ChEMBL. 16289812
MIC (functional) = 1 ug ml-1 Antibacterial activity against Staphylococcus aureus OC4172 ChEMBL. 16289812
MIC (functional) = 4 ug ml-1 Antibacterial activity against erm(B) ribosomal methylase gene containing Streptococcus pneumoniae OC4051 ChEMBL. 16289812
MIC (functional) = 16 ug ml-1 Antibacterial activity against Haemophilus influenzae OC4882 ChEMBL. 16289812

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.