Detailed information for compound 1853985

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 850.009 | Formula: C45H63N5O11
  • H donors: 6 H acceptors: 9 LogP: 3.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2cccc(c2)O)C(=O)N2CCCC(N2)C(=O)O[C@@H](C/C=C/C=C/[C@@H]([C@@H]([C@H]1O)C)O)/C(=C/C=C/C(=O)N1CCOCC1)/C
  • InChi: 1S/C45H63N5O11/c1-28(2)40-43(57)46-36(27-32-13-10-14-33(52)26-32)44(58)50-21-11-15-35(48-50)45(59)61-38(29(3)12-9-18-39(54)49-22-24-60-25-23-49)17-8-6-7-16-37(53)31(5)41(55)34(42(56)47-40)20-19-30(4)51/h6-10,12-14,16,18,26,28,31,34-38,40-41,48,52-53,55H,11,15,17,19-25,27H2,1-5H3,(H,46,57)(H,47,56)/b8-6+,16-7+,18-9+,29-12+/t31-,34+,35?,36-,37-,38-,40-,41+/m0/s1
  • InChiKey: OTTAKISYYKUJGL-RMQPQRGPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peptidylprolyl isomerase A (cyclophilin A)-like 4C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase peptidylprolyl isomerase A (cyclophilin A)-like 4C 164 aa 171 aa 46.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus ubiquitin specific protease 41 0.0041 0.019 0.0186
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.143 1 1
Onchocerca volvulus 0.003 0.0112 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0015 0.0015
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0041 0.019 0.0186
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.0374 0.037
Brugia malayi follicle stimulating hormone receptor 0.0257 0.1718 0.1706
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.143 1 1
Echinococcus granulosus neuropeptide s receptor 0.051 0.3503 0.35
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0041 0.019 0.0186
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0112 0.0112
Echinococcus granulosus intermediate filament protein 0.003 0.0112 0.0108
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0041 0.019 0.5
Loa Loa (eye worm) hypothetical protein 0.143 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.051 0.3503 0.35
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.0374 0.5
Echinococcus multilocularis lamin dm0 0.003 0.0112 0.0108
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0041 0.019 0.5
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0041 0.019 0.0186
Echinococcus granulosus lamin 0.003 0.0112 0.0108
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0041 0.019 0.5
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0041 0.019 0.5
Echinococcus multilocularis neuropeptide s receptor 0.051 0.3503 0.35
Onchocerca volvulus 0.003 0.0112 0.5
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0041 0.019 0.0175
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0374 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0374 0.5
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0041 0.019 0.0079
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.143 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0108 0.0108
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0041 0.019 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0004 0.0004
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0041 0.019 0.5
Loa Loa (eye worm) intermediate filament protein 0.003 0.0112 0.0112
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0257 0.1718 0.1718
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.0374 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0374 0.0265
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0112 0.0097
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.0374 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.019 0.019
Brugia malayi intermediate filament protein 0.003 0.0112 0.0097
Loa Loa (eye worm) hypothetical protein 0.003 0.0112 0.0112
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0041 0.019 0.0186
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0374 0.5
Echinococcus multilocularis ubiquitin specific protease 41 0.0041 0.019 0.0186
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.0374 0.037
Echinococcus multilocularis musashi 0.003 0.0112 0.0108
Echinococcus granulosus neuropeptide receptor A26 0.051 0.3503 0.35
Echinococcus multilocularis lamin 0.003 0.0112 0.0108
Echinococcus granulosus lamin dm0 0.003 0.0112 0.0108
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0374 0.0265
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0041 0.019 0.0079
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0041 0.019 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.019 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.33 uM Inhibition of recombinant GST-tagged CypA (unknown origin)/HCV Con1 NS5A-His interaction after 16 hrs by ELISA ChEMBL. No reference
T1/2 (ADMET) = 18 min Half life in mouse liver microsomes at 1 uM by LC-MS/MS analysis ChEMBL. No reference
T1/2 (ADMET) = 50.3 min Half life in human liver microsomes at 1 uM by LC-MS/MS analysis ChEMBL. No reference

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

No literature references available for this target.

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