Detailed information for compound 42391

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.651 | Formula: C27H45NO3
  • H donors: 1 H acceptors: 2 LogP: 9.73 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCCCCCNc1ccc(cc1)C(=O)CC(=O)OCC
  • InChi: 1S/C27H45NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25-20-18-24(19-21-25)26(29)23-27(30)31-4-2/h18-21,28H,3-17,22-23H2,1-2H3
  • InChiKey: NCIJDYNKYJVFLR-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
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0107 0.0526 0.0733
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0395 0.4809 0.5
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0165 0.1396 0.1396
Schistosoma mansoni lipoxygenase 0.0107 0.0526 0.0526
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0174 0.1533 0.2492
Brugia malayi bHLH-PAS transcription factor 0.019 0.1763 0.2865
Loa Loa (eye worm) hypothetical protein 0.0485 0.6154 0.8613
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0395 0.4809 0.8916
Schistosoma mansoni hypothetical protein 0.0165 0.1396 0.1396
Echinococcus multilocularis transfer RNA-Lys 0.019 0.1763 0.2456
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0199 0.1904 0.0412
Echinococcus granulosus single minded 2 0.019 0.1763 0.2456
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0107 0.0526 0.0733
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.042 0.5179 0.7216
Schistosoma mansoni single-minded 0.0257 0.2754 0.2754
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.042 0.5179 1
Trypanosoma brucei GMP reductase 0.042 0.5179 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.042 0.5179 0.5
Loa Loa (eye worm) apoptosis regulator protein 0.0165 0.1396 0.1954
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.042 0.5179 0.5
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0165 0.1396 0.1945
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.042 0.5179 0.5179
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0165 0.1396 0.1945
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.042 0.5179 0.5
Loa Loa (eye worm) GMP reductase 0.0174 0.1533 0.2146
Leishmania major guanosine monophosphate reductase 0.042 0.5179 0.5
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0165 0.1396 0.1945
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0165 0.1396 0.1945
Schistosoma mansoni hypothetical protein 0.0165 0.1396 0.1396
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.042 0.5179 0.5
Schistosoma mansoni hypothetical protein 0.0165 0.1396 0.1396
Trypanosoma cruzi GMP reductase 0.042 0.5179 0.5
Brugia malayi GMP reductase 0.0174 0.1533 0.2492
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0174 0.1533 0.2492
Schistosoma mansoni apoptosis regulator bax 0.0165 0.1396 0.1396
Onchocerca volvulus Putative GMP reductase 0.0174 0.1533 0.2146
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.042 0.5179 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.042 0.5179 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.042 0.5179 0.7216
Onchocerca volvulus 0.0552 0.7145 1
Loa Loa (eye worm) hypothetical protein 0.0552 0.7145 1
Toxoplasma gondii IMP dehydrogenas 0.042 0.5179 0.5
Loa Loa (eye worm) hypothetical protein 0.0487 0.6186 0.8659
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0165 0.1396 0.2269
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.022 0.2216 0.0954
Echinococcus granulosus aryl hydrocarbon receptor 0.0554 0.7178 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.042 0.5179 0.7249
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0485 0.6154 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.042 0.5179 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.042 0.5179 0.5
Echinococcus multilocularis aryl hydrocarbon receptor 0.0554 0.7178 1
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.042 0.5179 0.8417
Brugia malayi PAS domain containing protein 0.0257 0.2754 0.4476
Loa Loa (eye worm) hypothetical protein 0.0165 0.1396 0.1954
Trypanosoma cruzi GMP reductase 0.042 0.5179 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0395 0.4809 0.5
Onchocerca volvulus 0.0192 0.1796 0.2514

Activities

Activity type Activity value Assay description Source Reference
Diet (functional) < 30 % In vivo triglyceride lowering activity dosed at 0.10 % of the diet. ChEMBL. 6604817
Diet (functional) < 53 % In vivo triglyceride lowering activity when dosed at 0.03 % of the diet ChEMBL. 6604817
Diet (functional) = 71 % In vivo triglyceride lowering activity when dosed as 0.01 % of the diet ChEMBL. 6604817
Diet (functional) < 83 % In vivo sterol lowering activity when dosed as 0.03 % of the diet ChEMBL. 6604817
Diet (functional) < 85 % In vivo sterol lowering activity at dose of 0.10 % of the diet ChEMBL. 6604817
Diet (functional) = 105 % In vivo sterol lowering activity when dosed as 0.01 % of the diet ChEMBL. 6604817
Inhibition (binding) = 2 % In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase ChEMBL. 6604817
Inhibition (binding) = 2 % In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase ChEMBL. 6604817

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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