Detailed information for compound 1745981

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-SDKBWNRFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus HMG-CoA reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) Get druggable targets OG5_127955 All targets in OG5_127955
Trypanosoma brucei gambiense 3-hydroxy-3-methylglutaryl-CoA reductase, putative Get druggable targets OG5_127955 All targets in OG5_127955
Schistosoma japonicum ko:K00021 3-hydroxy-3-methylglutaryl-CoA reductase [EC1.1.1.34], putative Get druggable targets OG5_127955 All targets in OG5_127955
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase Get druggable targets OG5_127955 All targets in OG5_127955
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein Get druggable targets OG5_127955 All targets in OG5_127955
Leishmania infantum 3-hydroxy-3-methylglutaryl-CoA reductase, putative Get druggable targets OG5_127955 All targets in OG5_127955
Leishmania braziliensis 3-hydroxy-3-methylglutaryl-CoA reductase, putative Get druggable targets OG5_127955 All targets in OG5_127955
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase Get druggable targets OG5_127955 All targets in OG5_127955
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase Get druggable targets OG5_127955 All targets in OG5_127955
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase Get druggable targets OG5_127955 All targets in OG5_127955
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative Get druggable targets OG5_127955 All targets in OG5_127955
Trypanosoma congolense 3-hydroxy-3-methylglutaryl-CoA reductase, putative Get druggable targets OG5_127955 All targets in OG5_127955
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) Get druggable targets OG5_127955 All targets in OG5_127955
Leishmania mexicana 3-hydroxy-3-methylglutaryl-CoA reductase, putative Get druggable targets OG5_127955 All targets in OG5_127955
Leishmania donovani 3-hydroxy-3-methylglutaryl-CoA reductase, putative Get druggable targets OG5_127955 All targets in OG5_127955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127955 All targets in OG5_127955
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) Get druggable targets OG5_127955 All targets in OG5_127955
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative Get druggable targets OG5_127955 All targets in OG5_127955
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase Get druggable targets OG5_127955 All targets in OG5_127955
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 Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.498 0.4966
Loa Loa (eye worm) hypothetical protein 0.003 0.03 0.0308
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.498 0.4825
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0068 0.1608 0.1654
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.498 0.5
Echinococcus multilocularis protein patched 0.0068 0.1608 0.2795
Schistosoma mansoni patched 1 0.0068 0.1608 0.1349
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0034 0.0439 0.0144
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
Brugia malayi CHE-14 protein 0.0068 0.1608 0.1388
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.498 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0068 0.1608 0.2795
Echinococcus granulosus Niemann Pick C1 protein 0.0068 0.1608 0.2795
Echinococcus multilocularis Niemann Pick C1 protein 0.0068 0.1608 0.2795
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
Loa Loa (eye worm) hypothetical protein 0.003 0.03 0.0308
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.498 0.5
Brugia malayi Muscle positioning protein 4 0.0031 0.0329 0.0031
Loa Loa (eye worm) hypothetical protein 0.0068 0.1608 0.1654
Loa Loa (eye worm) hypothetical protein 0.0031 0.0329 0.0338
Echinococcus granulosus sterol regulatory element binding protein 0.0068 0.1608 0.2795
Echinococcus multilocularis protein dispatched 1 0.0068 0.1608 0.2795
Loa Loa (eye worm) hypothetical protein 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
Loa Loa (eye worm) hypothetical protein 0.0165 0.498 0.5121
Onchocerca volvulus 0.0302 0.9725 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
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
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.498 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.498 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0035 0.0479 0.0184
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.498 1
Loa Loa (eye worm) hypothetical protein 0.003 0.03 0.0308
Loa Loa (eye worm) trypsin family protein 0.003 0.03 0.0308
Onchocerca volvulus 0.0031 0.0329 0.0031

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

No literature references available for this target.

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