Detailed information for compound 42116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.51 | Formula: C28H38BrNO4
  • H donors: 0 H acceptors: 2 LogP: 8.29 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: BrCCCCCCCCCCCN(c1ccc(cc1)C(=O)OCC)C(=O)OCc1ccccc1
  • InChi: 1S/C28H38BrNO4/c1-2-33-27(31)25-17-19-26(20-18-25)30(28(32)34-23-24-15-11-10-12-16-24)22-14-9-7-5-3-4-6-8-13-21-29/h10-12,15-20H,2-9,13-14,21-23H2,1H3
  • InChiKey: VJACEBFYWOVSIX-UHFFFAOYSA-N  

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
Brugia malayi Pre-SET motif family protein 0.0032 0.0295 0.0295
Onchocerca volvulus 0.0039 0.0556 0.0297
Brugia malayi Ets-domain containing protein 0.0078 0.2103 0.2103
Echinococcus granulosus GA binding protein alpha chain 0.0078 0.2103 0.7907
Loa Loa (eye worm) fli-1 protein 0.0238 0.8368 0.8368
Brugia malayi Fli-1 protein 0.0238 0.8368 0.8368
Echinococcus granulosus jun protein 0.0091 0.2595 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0295 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0078 0.2103 0.2103
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0295 0.0199
Trichomonas vaginalis glucosylceramidase, putative 0.0194 0.6614 0.1027
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0091 0.2595 1
Trichomonas vaginalis glucosylceramidase, putative 0.028 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0194 0.6614 0.1027
Trypanosoma cruzi cytochrome P450, putative 0.0025 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0091 0.2595 1
Brugia malayi follicle stimulating hormone receptor 0.0251 0.8868 0.8868
Brugia malayi PAS domain containing protein 0.0053 0.1093 0.1093
Echinococcus multilocularis GA binding protein alpha chain 0.0078 0.2103 0.7864
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0438 0.0438
Loa Loa (eye worm) hypothetical protein 0.0177 0.5961 0.5961
Loa Loa (eye worm) hypothetical protein 0.0067 0.1657 0.1657
Brugia malayi hypothetical protein 0.0071 0.1828 0.1828
Trichomonas vaginalis glucosylceramidase, putative 0.028 1 1
Schistosoma mansoni gabp alpha 0.0078 0.2103 0.224
Echinococcus multilocularis jun protein 0.0091 0.2595 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0295 0.0295
Schistosoma mansoni single-minded 0.0053 0.1093 0.0989
Brugia malayi bZIP transcription factor family protein 0.0091 0.2595 0.2595
Brugia malayi bHLH-PAS transcription factor 0.0039 0.0556 0.0556
Brugia malayi hypoxia-induced factor 1 0.0163 0.5424 0.5424
Brugia malayi hypothetical protein 0.0177 0.5961 0.5961
Leishmania major cytochrome p450-like protein 0.0025 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0025 0 0.5
Brugia malayi Ets-domain containing protein 0.0078 0.2103 0.2103
Trichomonas vaginalis glucosylceramidase, putative 0.028 1 1
Onchocerca volvulus 0.0071 0.1828 0.1743
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0251 0.8868 0.8868
Echinococcus granulosus single minded 2 0.0039 0.0556 0.1313
Loa Loa (eye worm) hypoxia-induced factor 1 0.0163 0.5424 0.5424
Echinococcus multilocularis transfer RNA-Lys 0.0039 0.0556 0.1137
Onchocerca volvulus Glucosylceramidase homolog 0.0184 0.6226 0.6743
Schistosoma mansoni hypothetical protein 0.0074 0.1926 0.2021
Trichomonas vaginalis glucosylceramidase, putative 0.028 1 1
Mycobacterium ulcerans putative regulatory protein 0.0039 0.0556 1
Schistosoma mansoni jun-related protein 0.0074 0.1926 0.2021
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.787 0.787
Trypanosoma cruzi cytochrome P450, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.2497 0.2497
Schistosoma mansoni aryl hydrocarbon receptor 0.0053 0.1093 0.0989
Brugia malayi Cytochrome P450 family protein 0.0036 0.0438 0.0438
Schistosoma mansoni ets-related 0.0238 0.8368 1
Onchocerca volvulus 0.0257 0.9092 1
Brugia malayi Pre-SET motif family protein 0.0226 0.787 0.787
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0295 0.5
Trichomonas vaginalis set domain proteins, putative 0.0257 0.9092 0.7593
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.028 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.028 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.028 1 1

Activities

Activity type Activity value Assay description Source Reference
Diet (functional) = 91 % In vivo Triglyceride lowering activity at a dose of 0.10 % of the diet ChEMBL. 6604818
Diet (functional) = 100 % In vivo sterol lowering activity at dose of 0.10 % of the diet ChEMBL. 6604818
Inhibition (binding) < 71 % In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase ChEMBL. 6604818
Inhibition (binding) < 71 % In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase ChEMBL. 6604818

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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