Detailed information for compound 177195

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.469 | Formula: C22H29NO5
  • H donors: 1 H acceptors: 2 LogP: 3.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1c1ccc(n1CC[C@@H]1C[C@@H](O)CC(=O)O1)C(C)C)OC
  • InChi: 1S/C22H29NO5/c1-14(2)17-8-9-18(22-19(26-3)6-5-7-20(22)27-4)23(17)11-10-16-12-15(24)13-21(25)28-16/h5-9,14-16,24H,10-13H2,1-4H3/t15-,16-/m1/s1
  • InChiKey: VGXGUJPBOIYJRO-HZPDHXFCSA-N  

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
Trypanosoma congolense 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 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
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 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 mexicana 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 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
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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 brucei gambiense 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

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
Mycobacterium tuberculosis Conserved hypothetical protein 0.0961 0.2813 0.1899
Echinococcus granulosus purine nucleoside phosphorylase 0.2995 1 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.1446 0.4525 0.4525
Schistosoma mansoni methylthioadenosine phosphorylase 0.1446 0.4525 0.4525
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.1446 0.4525 1
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0961 0.2813 0.2813
Echinococcus multilocularis purine nucleoside phosphorylase 0.2995 1 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.1446 0.4525 0.6853
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.2034 0.6603 0.6603
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.2995 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.2995 1 1
Schistosoma mansoni uridine phosphorylase 0.0961 0.2813 0.2813
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.1446 0.4525 0.4525
Echinococcus granulosus uridine phosphorylase 1 0.0961 0.2813 0.2813
Leishmania major nucleoside phosphorylase-like protein 0.0961 0.2813 0.6216
Echinococcus multilocularis uridine phosphorylase 1 0.0961 0.2813 0.2813
Mycobacterium tuberculosis Hypothetical protein 0.0961 0.2813 0.1899
Schistosoma mansoni purine nucleoside phosphorylase 0.2995 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2034 0.6603 0.6603
Echinococcus multilocularis methylthioadenosine phosphorylase 0.1446 0.4525 0.4525
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.2446 0.806 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2995 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.2446 0.806 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.2446 0.806 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.2995 1 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.2446 0.806 0.5
Loa Loa (eye worm) uridine phosphorylase 0.0961 0.2813 0.426
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.2995 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.1446 0.4525 0.4525
Toxoplasma gondii Purine nucleoside phosphorylase 0.2446 0.806 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2995 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2995 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2034 0.6603 0.6603
Echinococcus granulosus purine nucleoside phosphorylase 0.2995 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2995 1 1
Chlamydia trachomatis AMP nucleosidase 0.0961 0.2813 0.5
Brugia malayi uridine phosphorylase family protein 0.0961 0.2813 0.2813
Treponema pallidum uridine phosphorylase (udp) 0.2446 0.806 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2995 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.2446 0.806 1
Leishmania major methylthioadenosine phosphorylase, putative 0.1446 0.4525 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0961 0.2813 0.6216
Trypanosoma brucei uridine phosphorylase 0.0961 0.2813 0.6216
Mycobacterium ulcerans purine nucleoside phosphorylase 0.2995 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2995 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0961 0.2813 0.6216
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1446 0.4525 1
Brugia malayi MTAP 0.1446 0.4525 0.4525
Schistosoma mansoni uridine phosphorylase 0.0961 0.2813 0.2813
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.2995 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2995 1 1
Loa Loa (eye worm) hypothetical protein 0.2034 0.6603 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.2995 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.2995 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0961 0.2813 0.2813
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.2446 0.806 0.73
Echinococcus granulosus purine nucleoside phosphorylase 0.2995 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0961 0.2813 0.6216
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.2995 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.2446 0.806 0.73
Echinococcus multilocularis purine nucleoside phosphorylase 0.2995 1 1
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0961 0.2813 0.1899
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.1446 0.4525 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -4.7 Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats ChEMBL. 2296019
IC50 (binding) = -4.1 Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats ChEMBL. 2296019
IC50 (binding) = 19 uM Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats ChEMBL. 2296019
IC50 (binding) = 19 uM Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats ChEMBL. 2296019
IC50 (binding) = 87 uM Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats ChEMBL. 2296019
IC50 (binding) = 87 uM Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats ChEMBL. 2296019
Log IC50 (binding) = -4.7 Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats ChEMBL. 2296019
Log IC50 (binding) = -4.1 Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (COR) in rats ChEMBL. 2296019
Relative potency (binding) = 0.2 Ratio of inhibitory activity of compound against HMG-CoA reductase to that of compactin ChEMBL. 2296019
Relative potency (binding) = 0.2 Ratio of inhibitory activity of compound against HMG-CoA reductase to that of compactin ChEMBL. 2296019

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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