Detailed information for compound 405679

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 923.056 | Formula: C54H56F2N6O6
  • H donors: 4 H acceptors: 4 LogP: 9.78 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)C1=C[C@]2(CC)CCCN([C@@H]2n2c1c(CC1Nc3c(F)cccc3C(C1c1c3ccccc3n3c1C(=C[C@]1([C@@H]3N(O)CCC1)CC)C(=O)OC)Nc1ccccc1F)c1c2cccc1)O
  • InChi: 1S/C54H56F2N6O6/c1-5-53-24-14-26-59(65)51(53)61-41-22-11-7-16-31(41)34(47(61)35(29-53)49(63)67-3)28-40-44(46(57-39-21-10-9-19-37(39)55)33-18-13-20-38(56)45(33)58-40)43-32-17-8-12-23-42(32)62-48(43)36(50(64)68-4)30-54(6-2)25-15-27-60(66)52(54)62/h7-13,16-23,29-30,40,44,46,51-52,57-58,65-66H,5-6,14-15,24-28H2,1-4H3/t40?,44?,46?,51-,52-,53+,54+/m1/s1
  • InChiKey: SDVWGRSJHGXEAZ-NIIYRQEMSA-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
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3738 1 1
Schistosoma mansoni lamin 0.0055 0.0069 0.0025
Echinococcus multilocularis musashi 0.0055 0.0069 0.0025
Schistosoma mansoni hypothetical protein 0.3738 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0066 0.8303
Loa Loa (eye worm) hypothetical protein 0.0038 0.0022 0.2823
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3738 1 1
Echinococcus multilocularis lamin 0.0055 0.0069 0.0025
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.0079 0.0036
Echinococcus granulosus mitogen activated protein kinase 0.0059 0.0079 0.0036
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0059 0.0079 0.0036
Loa Loa (eye worm) DEAH box polypeptide 35 0.0038 0.0022 0.2823
Schistosoma mansoni lamin 0.0055 0.0069 0.0025
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3738 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0059 0.0079 0.0036
Echinococcus granulosus microtubule associated protein 2 0.0475 0.12 0.1162
Echinococcus granulosus lamin dm0 0.0055 0.0069 0.0025
Entamoeba histolytica DNA repair and recombination protein, putative 0.3738 1 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0059 0.0079 0.0036
Brugia malayi Probable ATP-dependent helicase DHX35 0.0038 0.0022 0.2823
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0045 0.0043 0.546
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0059 0.0079 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.0073 0.0029
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3738 1 1
Giardia lamblia Rrm3p helicase 0.3738 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0059 0.0079 0.0036
Schistosoma mansoni lipoxygenase 0.0056 0.0073 0.0029
Loa Loa (eye worm) intermediate filament protein 0.0055 0.0069 0.8643
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0045 0.0043 0.546
Echinococcus granulosus intermediate filament protein 0.0055 0.0069 0.0025
Schistosoma mansoni intermediate filament proteins 0.0055 0.0069 0.0025
Echinococcus multilocularis lamin dm0 0.0055 0.0069 0.0025
Loa Loa (eye worm) hypothetical protein 0.0055 0.0069 0.8643
Entamoeba histolytica hypothetical protein, conserved 0.3738 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0059 0.0079 0.0036
Schistosoma mansoni microtubule-associated protein tau 0.0475 0.12 0.1162
Echinococcus granulosus lamin 0.0055 0.0069 0.0025
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.0073 0.0029
Onchocerca volvulus 0.0055 0.0069 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0055 0.0069 0.8643
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3738 1 1
Onchocerca volvulus 0.0055 0.0069 0.5
Brugia malayi intermediate filament protein 0.0055 0.0069 0.8643
Echinococcus multilocularis microtubule associated protein 2 0.0475 0.12 0.1162
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3738 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0044 0.004 0.5105
Brugia malayi MAP kinase sur-1 0.0059 0.0079 1
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.0079 0.0036
Trypanosoma brucei protein kinase, putative 0.0059 0.0079 0.0036
Brugia malayi Intermediate filament tail domain containing protein 0.0055 0.0069 0.8643
Trichomonas vaginalis conserved hypothetical protein 0.3738 1 1
Brugia malayi Cytochrome P450 family protein 0.0044 0.004 0.5105
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3738 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0059 0.0079 0.0036
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0059 0.0079 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0059 0.0079 0.0036
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3738 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0059 0.0079 0.0036
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.0079 0.0036

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 14.1 uM Cytotoxicity against L1210 cell proliferation, measured using microculture tetrazolium assay (MTA) ChEMBL. 11140739
IC50 (functional) = 14.1 uM Cytotoxicity against L1210 cell proliferation, measured using microculture tetrazolium assay (MTA) ChEMBL. 11140739

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 11140739

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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