Detailed information for compound 408396

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1065.42 | Formula: C60H96N4O12
  • H donors: 4 H acceptors: 6 LogP: 7.89 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@@H]2O)N(C)C)O)[C@@H](CCN2CC(C)CC(C2)C)C[C@H](/C(=N/OCCCCc2ccc3c(c2)cccn3)/C=C/C(=C/C1CO[C@@H]1C[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)/C)C
  • InChi: 1S/C60H96N4O12/c1-13-50-46(35-72-51-30-40(6)54(67)59(71-12)58(51)70-11)28-36(2)19-21-47(62-73-26-15-14-17-43-20-22-48-44(31-43)18-16-24-61-48)39(5)29-45(23-25-64-33-37(3)27-38(4)34-64)57(41(7)49(65)32-52(66)75-50)76-60-56(69)53(63(9)10)55(68)42(8)74-60/h16,18-22,24,28,31,37-42,45-46,49-51,53-60,65,67-69H,13-15,17,23,25-27,29-30,32-35H2,1-12H3/b21-19+,36-28+,62-47+/t37?,38?,39-,40+,41+,42-,45+,46?,49-,50-,51-,53+,54-,55-,56+,57-,58+,59-,60+/m1/s1
  • InChiKey: QKCBFALBBMHGOM-FLTSZFNRSA-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
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Brugia malayi nuclear receptor RXR 0.02 0.4433 0.4433
Loa Loa (eye worm) nuclear hormone receptor 0.02 0.4433 0.4433
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.02 0.4433 0.4433
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0423 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.02 0.4433 0.4433
Leishmania major cathepsin L-like protease 0.0022 0 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0423 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.02 0.4433 0.4433
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0224 0.5029 0.5029
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.02 0.4433 0.4433
Leishmania major cathepsin L-like protease 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0423 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0423 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0423 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.02 0.4433 0.4433
Brugia malayi nuclear hormone receptor 0.02 0.4433 0.4433
Schistosoma mansoni coup transcription factor 0.0423 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0423 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0423 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0423 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.02 0.4433 0.4433
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.02 0.4433 0.4433
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0423 1 1
Brugia malayi nuclear receptor RXR 0.0224 0.5029 0.5029
Brugia malayi ecdysone receptor 0.02 0.4433 0.4433
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0224 0.5029 0.5029
Entamoeba histolytica cysteine protease, putative 0.0022 0 0.5
Leishmania major cathepsin L-like protease 0.0022 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0423 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.02 0.4433 0.4433
Brugia malayi steroid hormone receptor 0.0423 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Brugia malayi Nuclear hormone receptor E75 0.02 0.4433 0.4433
Leishmania major cathepsin L-like protease 0.0022 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0423 1 1
Brugia malayi nuclear hormone receptor 0.0423 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0423 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0 0.5
Leishmania major cathepsin L-like protease 0.0022 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0423 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0224 0.5029 0.5029
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0224 0.5029 0.5029
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0423 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0022 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0022 0 0.5
Plasmodium vivax vivapain-2 0.0022 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0224 0.5029 0.5029
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0022 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0423 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0423 1 1
Schistosoma mansoni nuclear hormone receptor 0.02 0.4433 0.4433
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0224 0.5029 0.5029
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0423 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Brugia malayi nuclear receptor NHR-67 0.02 0.4433 0.4433
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0423 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.02 0.4433 0.4433
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0423 1 1
Brugia malayi hypothetical protein 0.02 0.4433 0.4433
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0423 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.02 0.4433 0.4433
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0423 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0224 0.5029 0.5029
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0423 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.02 0.4433 0.4433
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Loa Loa (eye worm) hypothetical protein 0.0423 1 1
Brugia malayi hypothetical protein 0.0224 0.5029 0.5029
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0 0.5
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.02 0.4433 0.4433
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0423 1 1
Loa Loa (eye worm) DR-78 0.02 0.4433 0.4433
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0423 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.02 0.4433 0.4433
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Schistosoma mansoni thyroid hormone receptor 0.0423 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0423 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0423 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0022 0 0.5
Brugia malayi nuclear hormone receptor family member nhr-6 0.02 0.4433 0.4433
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0423 1 1
Leishmania major cathepsin L-like protease 0.0022 0 0.5
Onchocerca volvulus 0.02 0.4433 0.4433
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Brugia malayi nuclear receptor NHR-88 0.02 0.4433 0.4433
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0423 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.02 0.4433 0.4433
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Schistosoma mansoni zinc finger protein 0.02 0.4433 0.4433
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Brugia malayi conserved hypotetical protein 0.02 0.4433 0.4433
Echinococcus granulosus Nuclear hormone receptor HR96 0.02 0.4433 0.4433
Echinococcus granulosus Nuclear hormone receptor HR96 0.02 0.4433 0.4433
Schistosoma mansoni steroid hormone receptor ad4bp 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0 0.5
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.02 0.4433 0.4433
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0423 1 1
Schistosoma mansoni nuclear hormone receptor 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.02 0.4433 0.4433
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0224 0.5029 0.5029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0 0.5
Brugia malayi hypothetical protein 0.02 0.4433 0.4433
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0423 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.02 0.4433 0.4433
Trypanosoma cruzi cysteine peptidase, putative 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0 0.5
Leishmania major cysteine peptidase A (CPA) 0.0022 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Toxoplasma gondii cathepsin CPL 0.0022 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0423 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0423 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Echinococcus multilocularis FTZ F1 alpha 0.0423 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.02 0.4433 0.4433
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0423 1 1
Brugia malayi Nuclear hormone receptor E75 0.02 0.4433 0.4433
Plasmodium vivax vivapain-2 0.0022 0 0.5
Leishmania major cathepsin L-like protease 0.0022 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0423 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0423 1 1
Schistosoma mansoni thyroid hormone receptor 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0022 0 0.5
Onchocerca volvulus 0.0423 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0022 0 0.5
Brugia malayi tailless protein 0.02 0.4433 0.4433
Brugia malayi nuclear receptor NHR-88 0.0423 1 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.5029 0.5029
Brugia malayi Nuclear hormone receptor-like 1 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0 0.5
Leishmania major cathepsin L-like protease 0.0022 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.02 0.4433 0.4433
Brugia malayi Nuclear hormone receptor-like 1 0.0224 0.5029 0.5029
Loa Loa (eye worm) hypothetical protein 0.0224 0.5029 0.5029
Schistosoma mansoni nuclear receptor 0.02 0.4433 0.4433
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0022 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Brugia malayi nuclear hormone receptor family member odr-7 0.02 0.4433 0.4433
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0022 0 0.5
Brugia malayi hypothetical protein 0.0224 0.5029 0.5029
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0423 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Onchocerca volvulus 0.02 0.4433 0.4433
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0423 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0022 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0423 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Schistosoma mansoni nuclear receptor 0.02 0.4433 0.4433
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0022 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0423 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0224 0.5029 0.5029
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0423 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0423 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.02 0.4433 0.4433
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.02 0.4433 0.4433

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.01 ug ml-1 Antibacterial activity against Streptococcus pneumoniae ATCC 6301 ChEMBL. 16343900
MIC (functional) = 0.01 ug ml-1 Antibacterial activity against Streptococcus pneumoniae ATCC 700671 ChEMBL. 16343900
MIC (functional) = 0.01 ug ml-1 Antibacterial activity against Streptococcus pneumoniae ATCC 49619 ChEMBL. 16343900
MIC (functional) = 0.78 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 6538p ChEMBL. 16343900
MIC (functional) = 1.56 ug ml-1 Antibacterial activity against macrolide resistant Streptococcus pneumoniae ATCC 700676 ChEMBL. 16343900
MIC (functional) = 1.56 ug ml-1 Antibacterial activity against macrolide resistant Streptococcus pneumoniae ATCC 700905 ChEMBL. 16343900
MIC (functional) = 1.56 ug ml-1 Antibacterial activity against macrolide resistant Staphylococcus aureus ATCC 141541 ChEMBL. 16343900
MIC (functional) = 1.56 ug ml-1 Antibacterial activity against Staphylococcus aureus ATCC 29213 ChEMBL. 16343900
MIC (functional) = 1.56 ug ml-1 Antibacterial activity against Staphylococcus epidermidis ATCC 12228 ChEMBL. 16343900
MIC (functional) = 6.25 ug ml-1 Antibacterial activity against macrolide resistant Streptococcus pneumoniae ATCC 700677 ChEMBL. 16343900
MIC (functional) > 12.5 ug ml-1 Antibacterial activity against macrolide resistant Streptococcus pneumoniae ATCC 700906 ChEMBL. 16343900
MIC (functional) > 12.5 ug ml-1 Antibacterial activity against macrolide resistant Staphylococcus aureus ATCC 33591 ChEMBL. 16343900
MIC (functional) > 12.5 ug ml-1 Antibacterial activity against macrolide resistant Staphylococcus aureus ATCC BAA-39 ChEMBL. 16343900
MIC (functional) > 12.5 ug ml-1 Antibacterial activity against macrolide resistant Staphylococcus aureus ATCC BAA-44 ChEMBL. 16343900
MIC (functional) > 12.5 ug ml-1 Antibacterial activity against Enterococcus faecalis ATCC 51575 ChEMBL. 16343900

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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