Detailed information for compound 600763

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 937.95 | Formula: C47H52F5N7O8
  • H donors: 4 H acceptors: 9 LogP: 0.47 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]([C@@H](C(=O)O)O)C(=O)O.CN(C(=O)Cn1c(CCc2cccc(c2F)F)nc(=O)c2c1nc(cc2)N1CCN(CC1)CCN1CCCCC1)Cc1ccc(cc1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C43H46F5N7O2.C4H6O6/c1-51(28-30-8-10-31(11-9-30)32-12-15-34(16-13-32)43(46,47)48)39(56)29-55-38(18-14-33-6-5-7-36(44)40(33)45)50-42(57)35-17-19-37(49-41(35)55)54-26-24-53(25-27-54)23-22-52-20-3-2-4-21-52;5-1(3(7)8)2(6)4(9)10/h5-13,15-17,19H,2-4,14,18,20-29H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
  • InChiKey: JWZMRQYWTBEXLW-LREBCSMRSA-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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.0305 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0729 0.3963
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.3424 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0729 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.3424 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.0305 0.4182
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0305 0.089
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.0305 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0305 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0228 0.0667
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1839 0.5371
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0228 0.0667
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0228 0.0667
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0228 0.1241
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0729 1
Mycobacterium leprae Probable lipase LipE 0.0035 0.0228 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0729 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0228 0.0667
Schistosoma mansoni ap endonuclease 0.0037 0.0305 0.1657
Loa Loa (eye worm) hypothetical protein 0.0035 0.0228 0.0667
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.0305 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0305 1
Onchocerca volvulus 0.0035 0.0228 0.5
Schistosoma mansoni ap endonuclease 0.0037 0.0305 0.1657
Toxoplasma gondii exonuclease III APE 0.0037 0.0305 1
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0228 0.5
Brugia malayi beta-lactamase 0.0035 0.0228 0.0667
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.0305 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0729 0.2129
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.0305 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0228 0.3133
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0305 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.3424 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0729 0.2129
Onchocerca volvulus 0.0035 0.0228 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.1839 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0228 0.0667
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.3424 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.0305 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0305 0.089
Loa Loa (eye worm) hypothetical protein 0.0035 0.0228 0.0667
Loa Loa (eye worm) hypothetical protein 0.0035 0.0228 0.0667
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.0305 0.4182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0729 0.3963
Brugia malayi beta-lactamase family protein 0.0035 0.0228 0.0667
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0729 0.3963
Loa Loa (eye worm) hypothetical protein 0.0035 0.0228 0.0667
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0228 0.0667
Onchocerca volvulus 0.0035 0.0228 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.0305 0.0078
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0729 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.1839 0.5371
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.0305 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0228 0.3133
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0228 0.1241
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0305 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0305 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition frequency index (IFI) (functional) = 15.85 Inhibition Frequency Index (IFI) GSK. 20485427
Percent growth inhibition (functional) = 5 % Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of P. falciparum Dd2 growth (at 2 uM) GSK. 20485427
Percent growth inhibition (functional) = 100 % Percent inhibition of HepG2 growth (at 10 uM) GSK. 20485427
Percent growth inhibition (functional) = 101 % Percent inhibition of P. falciparum 3D7 growth (at 2 uM) GSK. 20485427
XC50 (functional) = 6.12 XC50 determination of P. falciparum 3D7 growth GSK. 20485427

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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