Detailed information for compound 407178

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1777.66 | Formula: C88H95Cl2N11O25
  • H donors: 19 H acceptors: 20 LogP: 2.67 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCC1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H]4NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H]([C@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@H](N(CCc3ccccc3)CCc3ccccc3)CC(C)C)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)NCC(=O)O)O)O)[C@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H](C(C1)(C)Nc1cccnc1)O
  • InChi: 1S/C88H95Cl2N11O25/c1-41(2)28-56(101(26-23-43-12-7-5-8-13-43)27-24-44-14-9-6-10-15-44)81(115)98-71-73(109)46-18-21-59(53(89)30-46)122-61-32-48-33-62(77(61)126-87-78(76(112)75(111)63(40-102)124-87)125-66-37-88(4,79(113)42(3)121-66)100-49-16-11-25-92-38-49)123-60-22-19-47(31-54(60)90)74(110)72-86(120)97-70(82(116)93-39-65(107)108)52-34-50(103)35-58(105)67(52)51-29-45(17-20-57(51)104)68(83(117)99-72)96-84(118)69(48)95-80(114)55(36-64(91)106)94-85(71)119/h5-22,25,29-35,38,41-42,55-56,63,66,68-76,78-79,87,100,102-105,109-113H,23-24,26-28,36-37,39-40H2,1-4H3,(H2,91,106)(H,93,116)(H,94,119)(H,95,114)(H,96,118)(H,97,120)(H,98,115)(H,99,117)(H,107,108)/t42-,55-,56+,63?,66+,68+,69+,70+,71?,72-,73+,74+,75?,76-,78-,79?,87-,88?/m0/s1
  • InChiKey: PYGASYLKRIAVAY-HDOWWYILSA-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
Schistosoma mansoni voltage-gated potassium channel 0.0034 0.0199 0.0199
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0118 0.8805 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0034 0.0199 0.0224
Onchocerca volvulus 0.0032 0 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0118 0.8878 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0118 0.8805 0.5
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0032 0 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0118 0.8805 0.9918
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0118 0.8805 0.9918
Loa Loa (eye worm) hypothetical protein 0.0103 0.7264 0.8182
Trichomonas vaginalis conserved hypothetical protein 0.0118 0.8805 1
Onchocerca volvulus 0.0032 0 0.5
Echinococcus granulosus voltage gated potassium channel 0.0034 0.0199 0.0224
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0118 0.8878 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0118 0.8805 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0034 0.0199 0.0224
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0118 0.8878 1
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Giardia lamblia Rrm3p helicase 0.0118 0.8805 0.5
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0118 0.8805 0.5
Onchocerca volvulus 0.0032 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0034 0.0199 0.0224
Schistosoma mansoni voltage-gated potassium channel 0.0129 1 1
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0118 0.8805 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0034 0.0199 0.0199
Onchocerca volvulus 0.0032 0 0.5
Schistosoma mansoni hypothetical protein 0.0118 0.8805 0.8805
Echinococcus multilocularis voltage gated potassium channel 0.0034 0.0199 0.0224
Onchocerca volvulus 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0199 0.0224
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0118 0.8805 0.5
Onchocerca volvulus 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.0118 0.8805 0.5
Onchocerca volvulus 0.0032 0 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0118 0.8805 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0118 0.8805 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0118 0.8878 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 10 ug ml-1 Minmum inhibitory concentration against growth of Methicillin resistant Streptococcus aureus ChEMBL. 15837318
MIC (functional) > 10 ug ml-1 Minmum inhibitory concentration against growth of Enterococcus faecalis (ATCC 29212) ChEMBL. 15837318
MIC (functional) > 10 ug ml-1 Minmum inhibitory concentration against growth of vancomycin-resistant E. faecalis (ATCC 51299) ChEMBL. 15837318
MIC (functional) > 10 ug ml-1 Minmum inhibitory concentration against growth of Streptococcus aureus (ATCC 29213) ChEMBL. 15837318

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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