Detailed information for compound 30535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 539.573 | Formula: C30H31FN3NaO4
  • H donors: 2 H acceptors: 6 LogP: 5.4 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H](C[C@@H](/C=C/c1c(nc2c(c1c1ccc(cc1)F)c(C)nn2Cc1ccccc1)C(C)C)O)CC(=O)[O-].[Na+]
  • InChi: 1S/C30H32FN3O4.Na/c1-18(2)29-25(14-13-23(35)15-24(36)16-26(37)38)28(21-9-11-22(31)12-10-21)27-19(3)33-34(30(27)32-29)17-20-7-5-4-6-8-20;/h4-14,18,23-24,35-36H,15-17H2,1-3H3,(H,37,38);/q;+1/p-1/b14-13+;/t23-,24-;/m1./s1
  • InChiKey: NVVYNVLUGQTULK-BUIMROHDSA-M  


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) dolichyl-di-phosphooligosaccharide-protein glycotransferase 0.049 1 1
Mycobacterium ulcerans amidase 0.0014 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0117 0.2161 0.2161
Trypanosoma cruzi amidase, putative 0.0014 0 0.5
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0014 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0117 0.2161 0.2161
Mycobacterium ulcerans amidase 0.0014 0 0.5
Trichomonas vaginalis dolichyl-diphosphooligosaccharide--protein glycosyltransferase, putative 0.049 1 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0014 0 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0014 0 0.5
Plasmodium falciparum dolichyl-diphosphooligosaccharide--protein glycosyltransferase, putative 0.049 1 1
Plasmodium vivax dolichyl-diphosphooligosaccharide--protein glycosyltransferase, putative 0.049 1 1
Echinococcus granulosus dolichyl diphosphooligosaccharide protein 0.049 1 1
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0014 0 0.5
Entamoeba histolytica dolichyl-diphosphooligosaccharide-protein glycotransferase, putative 0.049 1 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0014 0 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0014 0 0.5
Mycobacterium ulcerans amidase 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0117 0.2161 0.2161
Brugia malayi amidase 0.0117 0.2161 0.2161
Echinococcus multilocularis dolichyl diphosphooligosaccharide protein 0.049 1 1
Schistosoma mansoni dolichyl-diphosphooligosaccharide-protein glycosyltransferase 0.049 1 1
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0014 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0117 0.2161 0.2161
Mycobacterium ulcerans peptide amidase, GatA 0.0014 0 0.5
Toxoplasma gondii dolichyl-diphosphooligosaccharide--protein glycosyltransferase 0.049 1 0.5
Entamoeba histolytica dolichyl-di-phosphooligosaccharide-protein glycotransferase, putative 0.049 1 1
Schistosoma mansoni amidase 0.0117 0.2161 0.2161
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0014 0 0.5
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0014 0 0.5
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0014 0 0.5
Mycobacterium ulcerans amidase 0.0014 0 0.5
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0014 0 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0117 0.2161 0.2161
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0117 0.2161 0.2161
Mycobacterium ulcerans amidase 0.0014 0 0.5
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0014 0 0.5
Leishmania major hypothetical protein, conserved 0.0014 0 0.5
Trypanosoma cruzi amidase, putative 0.0014 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 16.4 % In vivo hepatic cholesterol synthesis inhibitory activity in male Sprague-Dawley rat after oral administration of the compound at a concentration of 0.2 mg/kg ChEMBL. 11392538
Inhibition (functional) = 16.4 % In vivo hepatic cholesterol synthesis inhibitory activity in male Sprague-Dawley rat after oral administration of the compound at a concentration of 0.2 mg/kg ChEMBL. 11392538
Inhibition (functional) = 45.1 % In vivo hepatic cholesterol synthesis inhibitory activity in male Sprague-Dawley rat after oral administration of the compound at a concentration of 2.0 mg/kg ChEMBL. 11392538
Inhibition (functional) = 45.1 % In vivo hepatic cholesterol synthesis inhibitory activity in male Sprague-Dawley rat after oral administration of the compound at a concentration of 2.0 mg/kg ChEMBL. 11392538
Relative potency (binding) = 17 In vitro HMG-CoA reductase inhibitory activity required to inhibit cellular steroidgenesis in Hep G2 cells (human hepatoma cell line) with pravastatin as reference compound ChEMBL. 11392538
Relative potency (binding) = 17 In vitro HMG-CoA reductase inhibitory activity required to inhibit cellular steroidgenesis in Hep G2 cells (human hepatoma cell line) with pravastatin as reference compound ChEMBL. 11392538
Relative potency (binding) = 63 In vitro rat HMG-CoA reductase inhibitory activity required to inhibit sterol synthesis in cell free system with pravastatin as reference compound ChEMBL. 11392538

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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