Detailed information for compound 67646

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.27 | Formula: C21H17Cl2NO4
  • H donors: 1 H acceptors: 3 LogP: 4.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(cc1)COc1cc(Cl)cc(c1/C=C\[C@@H]1C[C@@H](O)CC(=O)O1)Cl
  • InChi: 1S/C21H17Cl2NO4/c22-15-7-19(23)18(6-5-17-9-16(25)10-21(26)28-17)20(8-15)27-12-14-3-1-13(11-24)2-4-14/h1-8,16-17,25H,9-10,12H2/b6-5+/t16-,17?/m1/s1
  • InChiKey: JUNJVPLXYNEFDV-CMJONVKKSA-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 multilocularis sterol regulatory element binding protein 0.0068 0.1608 0.2795
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.498 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0068 0.1608 0.2795
Echinococcus multilocularis Niemann Pick C1 protein 0.0068 0.1608 0.2795
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.498 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.03 0.0308
Loa Loa (eye worm) hypothetical protein 0.0068 0.1608 0.1654
Brugia malayi Muscle positioning protein 4 0.0031 0.0329 0.0031
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0068 0.1608 0.1349
Echinococcus granulosus Protein patched homolog 1 0.0068 0.1608 0.2795
Loa Loa (eye worm) hypothetical protein 0.0302 0.9725 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.498 0.5
Schistosoma mansoni patched 1 0.0068 0.1608 0.1349
Echinococcus multilocularis protein patched 0.0068 0.1608 0.2795
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0034 0.0439 0.0144
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.498 0.4966
Loa Loa (eye worm) hypothetical protein 0.003 0.03 0.0308
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0068 0.1608 0.1654
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.498 0.4825
Brugia malayi CHE-14 protein 0.0068 0.1608 0.1388
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1937 1
Loa Loa (eye worm) hypothetical protein 0.003 0.03 0.0308
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0302 0.9725 0.9716
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0078 0.1937 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1937 1
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 0.498 1
Loa Loa (eye worm) hypothetical protein 0.003 0.03 0.0308
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0035 0.0479 0.0184
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.498 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.498 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.03 0.0308
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.498 1
Loa Loa (eye worm) trypsin family protein 0.003 0.03 0.0308
Onchocerca volvulus 0.0031 0.0329 0.0031
Echinococcus granulosus sterol regulatory element binding protein 0.0068 0.1608 0.2795
Loa Loa (eye worm) hypothetical protein 0.0302 0.9725 1
Echinococcus multilocularis protein dispatched 1 0.0068 0.1608 0.2795
Loa Loa (eye worm) hypothetical protein 0.0031 0.0329 0.0338
Loa Loa (eye worm) hypothetical protein 0.0165 0.498 0.5121
Onchocerca volvulus 0.0302 0.9725 1
Brugia malayi Trypsin family protein 0.0302 0.9725 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1937 1
Onchocerca volvulus 0.0272 0.8673 0.8884

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM Inhibition of solubilized, partially purified rat liver HMG-CoA reductase ChEMBL. 3950901
Relative potency (binding) = 1.25 Relative potency to inhibit solubilized, partially purified rat liver HMG-CoA reductase compared with that of compactin. ChEMBL. 3950901

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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