Detailed information for compound 408346

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1193.25 | Formula: C62H72N4O20
  • H donors: 6 H acceptors: 13 LogP: 3.43 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H]1O[C@@H](C[C@H]1O)n1cc(C)c(=O)n(c1=O)CCCCNC(=O)O[C@H]1C[C@H]2OC[C@]2([C@@H]2C1(C)C(=O)[C@H](OC(=O)C)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)OC(=O)C
  • InChi: 1S/C62H72N4O20/c1-33-30-66(45-27-40(70)42(31-67)82-45)58(78)65(54(33)74)26-18-17-25-63-57(77)84-43-28-44-61(32-80-44,86-36(4)69)50-52(85-55(75)39-23-15-10-16-24-39)62(79)29-41(34(2)46(59(62,5)6)49(81-35(3)68)51(72)60(43,50)7)83-56(76)48(71)47(37-19-11-8-12-20-37)64-53(73)38-21-13-9-14-22-38/h8-16,19-24,30,40-45,47-50,52,67,70-71,79H,17-18,25-29,31-32H2,1-7H3,(H,63,77)(H,64,73)/t40-,41+,42+,43+,44-,45+,47+,48-,49-,50+,52+,60?,61+,62-/m1/s1
  • InChiKey: COPMEZSMLGBQSO-UWBYXFAGSA-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 DNA repair and recombination helicase protein PIF6 0.0117 1 1
Giardia lamblia Rrm3p helicase 0.0117 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0117 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.3234 0.3234
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.3234 0.3234
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.3234 0.3234
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.3278 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1527 0.4657
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0117 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.3234 0.9864
Trichomonas vaginalis conserved hypothetical protein 0.0117 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.3234 0.3234
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0117 1 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0117 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.3234 0.9864
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.3234 0.3234
Schistosoma mansoni hypothetical protein 0.0117 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.3278 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0117 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.3278 1
Entamoeba histolytica hypothetical protein, conserved 0.0117 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.3278 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0117 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0022 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.3234 0.3234
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0117 1 1
Toxoplasma gondii exonuclease III APE 0.0022 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.3234 0.3234
Loa Loa (eye worm) hypothetical protein 0.0036 0.1527 0.4657
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0117 1 1
Schistosoma mansoni hypothetical protein 0.0036 0.1527 0.1527

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 56 % Ability to promote tubulin polymerization relative to paclitaxel ChEMBL. 16870428
Activity (functional) = 56 % Ability to promote tubulin polymerization relative to paclitaxel ChEMBL. 16870428
Activity (functional) = 68 % Activity against human TK1 assessed as thymidine phosphorylation relative to thymidine ChEMBL. 16870428
Activity (functional) = 68 % Activity against human TK1 assessed as thymidine phosphorylation relative to thymidine ChEMBL. 16870428
EC50 (functional) = 1.716 uM Cytotoxicity against human MCF7 cells ChEMBL. 16870428
EC50 (functional) = 1.716 uM Cytotoxicity against human MCF7 cells ChEMBL. 16870428
EC50 (functional) = 2.614 uM Cytotoxicity against human HT29 cells ChEMBL. 16870428
EC50 (functional) = 2.614 uM Cytotoxicity against human HT29 cells ChEMBL. 16870428
EC50 (functional) = 2.875 uM Cytotoxicity against human K562 cells ChEMBL. 16870428
EC50 (functional) = 2.875 uM Cytotoxicity against human K562 cells ChEMBL. 16870428

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 16870428

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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