Detailed information for compound 55749

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.246 | Formula: C19H21Cl2O6P
  • H donors: 3 H acceptors: 5 LogP: 2.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@@H](CP(=O)(CCc1c(Cl)cc(cc1OCc1ccccc1)Cl)O)O
  • InChi: 1S/C19H21Cl2O6P/c20-14-8-17(21)16(6-7-28(25,26)12-15(22)10-19(23)24)18(9-14)27-11-13-4-2-1-3-5-13/h1-5,8-9,15,22H,6-7,10-12H2,(H,23,24)(H,25,26)/t15-/m0/s1
  • InChiKey: XKZCNQAYFRBCKR-HNNXBMFYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 3-hydroxy-3-methylglutaryl-CoA reductase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 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
Trypanosoma cruzi 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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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
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
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 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 mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 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
Leishmania mexicana 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 granulosus hydroxymethylglutaryl coenzyme A reductase 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
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 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
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 hypothetical protein 0.0032 0.0357 0.0442
Entamoeba histolytica hypothetical protein 0.0072 0.1624 0.5759
Trypanosoma cruzi adenosine kinase, putative 0.0278 0.8063 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0462 0.0573
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.453 0.453
Trypanosoma brucei ribokinase, putative 0.0032 0.0357 0.0228
Echinococcus granulosus adenosine kinase 0.0278 0.8063 0.8063
Schistosoma mansoni chromobox protein 0.0072 0.1608 0.1608
Leishmania major adenosine kinase, putative 0.0278 0.8063 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0623 0.0772
Leishmania major adenosine kinase-like protein 0.0032 0.0357 0.0228
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.1492 0.8065
Entamoeba histolytica hypothetical protein 0.0072 0.1624 0.5759
Echinococcus multilocularis programmed cell death protein 4 0.0062 0.1291 0.1291
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.097 0.1203
Leishmania major tagatose-6-phosphate kinase-like protein 0.0032 0.0357 0.0228
Schistosoma mansoni chromobox protein 0.0072 0.1608 0.1608
Echinococcus multilocularis protein dispatched 1 0.0068 0.1492 0.1492
Trichomonas vaginalis chromobox protein, putative 0.0072 0.1608 0.8822
Echinococcus multilocularis chromobox protein 1 0.0072 0.1608 0.1608
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0718 0.3017
Leishmania major ribokinase, putative 0.0032 0.0357 0.0228
Schistosoma mansoni hypothetical protein 0.0035 0.0462 0.0462
Onchocerca volvulus Heat shock factor protein 2 homolog 0.0102 0.2556 0.3615
Brugia malayi isocitrate dehydrogenase 0.0032 0.0357 0.0443
Trichomonas vaginalis ribokinase, putative 0.0032 0.0357 0.066
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1788 1
Plasmodium vivax hypothetical protein, conserved 0.0062 0.1291 1
Echinococcus granulosus Protein patched homolog 1 0.0068 0.1492 0.1492
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0718 0.1015
Onchocerca volvulus 0.0032 0.0351 0.0496
Brugia malayi Isocitrate dehydrogenase 0.0032 0.0357 0.0443
Trypanosoma cruzi adenosine kinase, putative 0.0032 0.0357 0.0228
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0357 0.0357
Schistosoma mansoni programmed cell death protein 0.0062 0.1291 0.1291
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0357 0.0229
Leishmania major tagatose-6-phosphate kinase-like protein 0.0032 0.0357 0.0228
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0623 0.088
Toxoplasma gondii MA3 domain-containing protein 0.0062 0.1291 0.1413
Brugia malayi photoreceptor-specific nuclear receptor 0.0251 0.7218 0.8952
Schistosoma mansoni adenosine kinase 0.0278 0.8063 0.8063
Trypanosoma cruzi ribokinase, putative 0.0032 0.0357 0.0228
Trypanosoma cruzi adenosine kinase, putative 0.0032 0.0357 0.0228
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0032 0.0357 0.0357
Echinococcus multilocularis sterol regulatory element binding protein 0.0068 0.1492 0.1492
Trichomonas vaginalis chromobox protein, putative 0.0072 0.1608 0.8822
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0032 0.0357 0.1619
Loa Loa (eye worm) hypothetical protein 0.0026 0.0177 0.0219
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.1624 0.1624
Brugia malayi chromobox protein homolog 3 0.004 0.0623 0.0772
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.1624 0.1624
Schistosoma mansoni hypothetical protein 0.034 1 1
Toxoplasma gondii kinase, pfkB family protein 0.0278 0.8063 1
Brugia malayi MH2 domain containing protein 0.024 0.6858 0.8506
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.1624 0.1624
Echinococcus multilocularis adenosine kinase 0.0278 0.8063 0.8063
Schistosoma mansoni programmed cell death protein 0.0062 0.1291 0.1291
Echinococcus multilocularis chromobox protein 1 0.0072 0.1608 0.1608
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1788 1
Echinococcus granulosus sterol regulatory element binding protein 0.0068 0.1492 0.1492
Loa Loa (eye worm) hypothetical protein 0.0032 0.0357 0.0442
Trypanosoma brucei adenosine kinase, putative 0.0278 0.8063 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.097 0.1203
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0032 0.0357 0.0229
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.453 0.453
Echinococcus multilocularis isocitrate dehydrogenase 0.0032 0.0357 0.0357
Entamoeba histolytica hypothetical protein 0.0072 0.1624 0.5759
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0357 0.0229
Echinococcus granulosus chromobox protein 1 0.0072 0.1608 0.1608
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 0.453 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.453 0.5618
Echinococcus multilocularis Niemann Pick C1 protein 0.0068 0.1492 0.1492
Schistosoma mansoni patched 1 0.0068 0.1492 0.1492
Echinococcus granulosus Niemann Pick C1 protein 0.0068 0.1492 0.1492
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0032 0.0357 0.0357
Loa Loa (eye worm) hypothetical protein 0.0032 0.0357 0.0442
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0357 0.0229
Brugia malayi hypothetical protein 0.0026 0.0177 0.0219
Leishmania major putative PfkB family sugar kinase 0.0032 0.0357 0.0228
Onchocerca volvulus 0.0032 0.0357 0.0504
Entamoeba histolytica heat shock transcription factor, putative 0.0102 0.2556 1
Mycobacterium leprae Probable adenosine kinase adk 0.0032 0.0357 0.5
Echinococcus multilocularis ribokinase 0.0032 0.0357 0.0357
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.453 0.552
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0623 0.2394
Brugia malayi CHE-14 protein 0.0068 0.1492 0.185
Loa Loa (eye worm) MH2 domain-containing protein 0.024 0.6858 0.8506
Brugia malayi HSF-type DNA-binding domain containing protein 0.0102 0.2556 0.3171
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0032 0.0357 0.0229
Schistosoma mansoni hypothetical protein 0.034 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0357 0.0229
Loa Loa (eye worm) hypothetical protein 0.0032 0.0351 0.0435
Onchocerca volvulus Putative pyridoxal kinase 0.0032 0.0357 0.0504
Entamoeba histolytica hypothetical protein 0.0072 0.1624 0.5759
Loa Loa (eye worm) isocitrate dehydrogenase 0.0032 0.0357 0.0443
Leishmania major adenosine kinase-like protein 0.0032 0.0357 0.0228
Trichomonas vaginalis ribokinase, putative 0.0032 0.0357 0.066
Loa Loa (eye worm) transcription factor SMAD2 0.024 0.6858 0.8506
Onchocerca volvulus Ribokinase homolog 0.0032 0.0357 0.0504
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0032 0.0357 0.0357
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0078 0.1788 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.453 0.453
Echinococcus granulosus ribokinase 0.0032 0.0357 0.0357
Entamoeba histolytica heat shock transcription factor, putative 0.0102 0.2556 1
Trypanosoma brucei ribokinase, putative 0.0032 0.0357 0.0228
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0623 0.2394
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0357 0.0357
Brugia malayi Ribokinase 0.0032 0.0357 0.0442
Brugia malayi Adenosine kinase-like 0.0278 0.8063 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0068 0.1492 0.1492
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0718 0.3017
Brugia malayi hypothetical protein 0.0072 0.1624 0.2014
Echinococcus granulosus chromobox protein 1 0.0072 0.1608 0.1608
Trypanosoma brucei adenosine kinase, putative 0.0278 0.8063 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0062 0.1291 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0357 0.0229
Trypanosoma cruzi adenosine kinase, putative 0.0278 0.8063 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.453 0.552
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.453 0.552
Loa Loa (eye worm) hypothetical protein 0.0165 0.453 0.5618
Echinococcus multilocularis protein patched 0.0068 0.1492 0.1492
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0032 0.0357 0.0357
Echinococcus multilocularis geminin 0.034 1 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0068 0.1492 0.185
Loa Loa (eye worm) heterochromatin protein 1 0.0072 0.1608 0.1994
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0462 0.0573
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0032 0.0357 0.0357
Loa Loa (eye worm) hypothetical protein 0.0251 0.7218 0.8952
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1788 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.453 0.552
Schistosoma mansoni ribokinase 0.0032 0.0357 0.0357
Toxoplasma gondii kinase, pfkB family protein 0.0032 0.0357 0.0228
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0357 0.0357
Trichomonas vaginalis ribokinase, putative 0.0032 0.0357 0.066
Brugia malayi Heterochromatin protein 1 0.0072 0.1608 0.1994
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0032 0.0357 0.1619
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.097 0.1203
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.097 0.1203
Loa Loa (eye worm) hypothetical protein 0.0068 0.1492 0.185
Echinococcus granulosus programmed cell death protein 4 0.0062 0.1291 0.1291
Entamoeba histolytica heat shock transcription factor, putative 0.0102 0.2556 1
Schistosoma mansoni adenosine kinase 0.0278 0.8063 0.8063
Trichomonas vaginalis conserved hypothetical protein 0.0032 0.0357 0.066
Schistosoma mansoni hypothetical protein 0.0072 0.1624 0.1624
Loa Loa (eye worm) hypothetical protein 0.0102 0.2556 0.3171
Onchocerca volvulus 0.0247 0.7072 1
Loa Loa (eye worm) hypothetical protein 0.0278 0.8063 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0032 0.0357 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1 uM The compound was tested for inhibition of cholesterol biosynthesis in human hepatoma G2 cell line; showed relatively low potency ChEMBL. No reference
IC50 (functional) > 1 uM The compound was tested for inhibition of cholesterol biosynthesis in human hepatoma G2 cell line; showed relatively low potency ChEMBL. No reference
Ki (binding) = 16 nM The inhibitory activity of the compound against purified recombinant human HMG-CoA reductase was evaluated ChEMBL. No reference
Ki (binding) = 16 nM The inhibitory activity of the compound against purified recombinant human HMG-CoA reductase was evaluated ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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