Detailed information for compound 216709

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.518 | Formula: C26H29FN2O4
  • H donors: 1 H acceptors: 3 LogP: 4.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1nc(c(c1c1ccc(cc1)F)CC[C@H]1C[C@H](O)CC(=O)O1)C(C)C
  • InChi: 1S/C26H29FN2O4/c1-16(2)25-23(13-12-22-14-20(30)15-24(31)33-22)26(17-4-6-18(27)7-5-17)29(28-25)19-8-10-21(32-3)11-9-19/h4-11,16,20,22,30H,12-15H2,1-3H3/t20-,22-/m0/s1
  • InChiKey: GTYFHOQZYKMYHJ-UNMCSNQZSA-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
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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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
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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 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
Leishmania mexicana 3-hydroxy-3-methylglutaryl-CoA reductase, 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
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
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
Echinococcus granulosus chromobox protein 1 0.007 0.1214 0.2677
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0262 0.7399
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.4137 0.5
Loa Loa (eye worm) hypothetical protein 0.0165 0.4137 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0068 0.1143 0.257
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0145 0.0351
Loa Loa (eye worm) hypothetical protein 0.0034 0.0108 0.026
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.4137 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0068 0.1143 0.25
Brugia malayi jmjC domain containing protein 0.0036 0.0145 0.0093
Brugia malayi jmjC domain containing protein 0.0096 0.2016 0.4737
Echinococcus granulosus sterol regulatory element binding protein 0.0068 0.1143 0.25
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1436 0.1205
Loa Loa (eye worm) heterochromatin protein 1 0.007 0.1214 0.2935
Brugia malayi CHE-14 protein 0.0068 0.1143 0.257
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0354 0.0095
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.1143 0.0905
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0598 0.1217
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0068 0.1143 0.2763
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0309 0.0411
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0145 0.0093
Schistosoma mansoni chromobox protein 0.007 0.1214 0.2746
Echinococcus multilocularis chromobox protein 1 0.007 0.1214 0.2677
Trichomonas vaginalis chromobox protein, putative 0.007 0.1214 0.0977
Echinococcus multilocularis Niemann Pick C1 protein 0.0068 0.1143 0.25
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.2016 0.4688
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0919 0.2223
Schistosoma mansoni patched 1 0.0068 0.1143 0.257
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0165 0.4137 1
Schistosoma mansoni jumonji domain containing protein 0.0077 0.1406 0.3223
Echinococcus granulosus Protein patched homolog 1 0.0068 0.1143 0.25
Echinococcus multilocularis protein dispatched 1 0.0068 0.1143 0.25
Echinococcus multilocularis sterol regulatory element binding protein 0.0068 0.1143 0.25
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1436 0.1205
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0078 0.1436 0.5
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0354 0.0095
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0165 0.4137 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0598 0.1217
Echinococcus multilocularis protein patched 0.0068 0.1143 0.25
Loa Loa (eye worm) hypothetical protein 0.005 0.0602 0.1455
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0165 0.4137 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0165 0.4137 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0354 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0165 0.4137 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0262 0.0634
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0309 0.0411
Loa Loa (eye worm) hypothetical protein 0.0068 0.1143 0.2763
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0145 0.0093
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0165 0.4137 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0078 0.1436 0.1205
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0165 0.4137 0.5
Trichomonas vaginalis chromobox protein, putative 0.007 0.1214 0.0977
Echinococcus multilocularis chromobox protein 1 0.007 0.1214 0.2677
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.2016 0.4688
Loa Loa (eye worm) hypothetical protein 0.005 0.0598 0.1445
Brugia malayi Heterochromatin protein 1 0.007 0.1214 0.2746
Echinococcus granulosus chromobox protein 1 0.007 0.1214 0.2677
Schistosoma mansoni chromobox protein 0.007 0.1214 0.2746
Brugia malayi chromobox protein homolog 3 0.0039 0.0262 0.0384
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0598 0.1445

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.039 uM In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine ChEMBL. 2296027
IC50 (binding) = 0.039 uM In vitro inhibitory activity against HMG-CoA reductase by employing a crude liver homogenate derived from rats fed a chow diet containing 5% cholestyramine ChEMBL. 2296027
Relative potency (binding) = 75.8 Relative CSI (cholesterol synthesis inhibition) potency was determined using IC50 values relative to compactin potency ChEMBL. 2296027

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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