Detailed information for compound 1541793

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.451 | Formula: C19H31NO9
  • H donors: 2 H acceptors: 3 LogP: 0.75 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC=CC(C(C=NOCC(C1OC2C(C1O)OC(O2)(C)C)O)OC)C
  • InChi: 1S/C19H31NO9/c1-11(7-6-8-14(22)25-5)13(24-4)9-20-26-10-12(21)16-15(23)17-18(27-16)29-19(2,3)28-17/h6-7,9,11-13,15-18,21,23H,8,10H2,1-5H3
  • InChiKey: JOOFLNOPMODRHL-UHFFFAOYSA-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
Schistosoma mansoni copper/topaquinone oxidase 0.0087 0.0441 1
Trichomonas vaginalis set domain proteins, putative 0.0521 0.4867 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0404 0.3673 0.469
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.0208 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.0208 0.021
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0285 0.2464 0.406
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.022 0.3072
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1023 1 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0208 0.0301
Treponema pallidum penicillin-binding protein (pbp-1) 0.1023 1 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0066 0.022 1
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0621 0.5889 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.022 0.3072
Schistosoma mansoni hypothetical protein 0.0087 0.0441 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0457 0.4221 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0174 0.1322 0.208
Plasmodium vivax SET domain protein, putative 0.0066 0.022 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0066 0.022 0.3072
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0621 0.5889 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0208 0.2706
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0798 0.7693 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0066 0.022 0.3072
Treponema pallidum penicillin-binding protein (pbp-3) 0.0798 0.7693 0.6355
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0404 0.3673 0.5147
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0118 0.0759 0.1104
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0208 0.5
Brugia malayi Pre-SET motif family protein 0.0457 0.4221 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0208 0.2706
Onchocerca volvulus 0.0521 0.4867 1
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0221 0.1811 0.1071
Echinococcus granulosus amiloride sensitive amine oxidase 0.0087 0.0441 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0063 0.0195 0.2299
Loa Loa (eye worm) hypothetical protein 0.0066 0.022 0.033
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.0208 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0208 0.2706
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0208 0.5
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0621 0.5889 0.7617
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0285 0.2464 0.25
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0285 0.2464 0.3093
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0221 0.1811 0.2928
Echinococcus multilocularis amiloride sensitive amine oxidase 0.0087 0.0441 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0174 0.1322 0.1585
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0066 0.022 0.3072
Echinococcus granulosus histone lysine methyltransferase setb 0.0066 0.022 0.3072
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0208 0.5
Brugia malayi Pre-SET motif family protein 0.0066 0.022 0.0239
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0066 0.022 0.3072

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4963 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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