Detailed information for compound 1746554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.52 | Formula: C28H27FN3NaO4
  • H donors: 3 H acceptors: 6 LogP: 4.45 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H](C[C@@H](/C=C/c1c(nn(c1c1ccc(cc1)F)c1ccc2c(n1)cccc2)C(C)C)O)CC(=O)[O-].[Na+]
  • InChi: 1S/C28H28FN3O4.Na/c1-17(2)27-23(13-12-21(33)15-22(34)16-26(35)36)28(19-7-10-20(29)11-8-19)32(31-27)25-14-9-18-5-3-4-6-24(18)30-25;/h3-14,17,21-22,33-34H,15-16H2,1-2H3,(H,35,36);/q;+1/p-1/b13-12+;/t21-,22-;/m1./s1
  • InChiKey: AHHKHRLKKVFADS-AJOFXCDPSA-M  


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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Trypanosoma cruzi 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
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-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
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
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
Candida albicans hydroxymethylglutaryl-CoA reductase (ergosterol biosynthesis) 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
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
Leishmania donovani 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
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 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
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
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0698 0.1562 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0234 0.0465 0.1355
Echinococcus multilocularis dihydrofolate reductase 0.0053 0.0036 0.0105
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0151 0.0268 0.0268
Loa Loa (eye worm) thymidylate synthase 0.013 0.0218 0.0635
Echinococcus multilocularis Immunoglobulin 0.0138 0.0236 0.0689
Echinococcus granulosus discoidin domain receptor 0.022 0.0431 0.0431
Loa Loa (eye worm) hypothetical protein 0.0151 0.0268 0.0782
Echinococcus multilocularis tyrosine protein kinase Abl 0.0117 0.0187 0.0545
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0698 0.1562 1
Echinococcus multilocularis protein patched 0.0612 0.136 0.3964
Schistosoma mansoni hydroxymethylglutaryl-CoA synthase 0.0047 0.0023 0.0067
Loa Loa (eye worm) hypothetical protein 0.0138 0.0236 0.0689
Schistosoma mansoni dihydrofolate reductase 0.0053 0.0036 0.0105
Echinococcus granulosus roundabout 2 0.0156 0.0279 0.0279
Schistosoma mansoni nephrin 0.0142 0.0247 0.0721
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1487 0.3432 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.0343 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0117 0.0187 0.0545
Loa Loa (eye worm) hypothetical protein 0.0156 0.0279 0.0814
Schistosoma mansoni vesicular amine transporter 0.0138 0.0236 0.0689
Echinococcus granulosus thymidylate synthase 0.013 0.0218 0.0218
Onchocerca volvulus 0.0237 0.0471 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A synthase 0.0076 0.009 0.0263
Loa Loa (eye worm) hypothetical protein 0.0156 0.0279 0.0814
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1487 0.3432 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0612 0.136 0.3964
Brugia malayi Immunoglobulin I-set domain containing protein 0.0168 0.0308 0.0898
Brugia malayi hypothetical protein 0.0138 0.0236 0.0689
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0138 0.0236 0.0689
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0698 0.1562 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0138 0.0236 0.0689
Loa Loa (eye worm) hypothetical protein 0.0209 0.0406 0.1183
Brugia malayi Dihydrofolate reductase 0.0053 0.0036 0.0105
Loa Loa (eye worm) dihydrofolate reductase 0.0053 0.0036 0.0105
Schistosoma mansoni tyrosine kinase 0.0224 0.044 0.1283
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0138 0.0236 0.0689
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0138 0.0236 0.0689
Echinococcus multilocularis roundabout 2 0.0156 0.0279 0.0814
Echinococcus granulosus Immunoglobulin 0.0138 0.0236 0.0236
Brugia malayi Fibronectin type III domain containing protein 0.0138 0.0236 0.0689
Loa Loa (eye worm) TK/DDR protein kinase 0.0209 0.0406 0.1183
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.0218 1
Echinococcus multilocularis thymidylate synthase 0.013 0.0218 0.0635
Brugia malayi CHE-14 protein 0.0612 0.136 0.3964
Loa Loa (eye worm) TK/ABL protein kinase 0.0234 0.0465 0.1355
Loa Loa (eye worm) hypothetical protein 0.0138 0.0236 0.0689
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.0218 0.0635
Brugia malayi thymidylate synthase 0.013 0.0218 0.0635
Schistosoma mansoni patched 1 0.0612 0.136 0.3964
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1487 0.3432 1
Echinococcus multilocularis Immunoglobulin 0.0138 0.0236 0.0689
Mycobacterium ulcerans thymidylate synthase 0.013 0.0218 0.0536
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1487 0.3432 1
Echinococcus granulosus sterol regulatory element binding protein 0.0612 0.136 0.136
Echinococcus multilocularis protein dispatched 1 0.0612 0.136 0.3964
Echinococcus granulosus defective proboscis extension response 0.0138 0.0236 0.0236
Echinococcus granulosus dihydrofolate reductase 0.0053 0.0036 0.0036
Trichomonas vaginalis conserved hypothetical protein 0.0612 0.136 0.8657
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.0057 0.1148
Loa Loa (eye worm) hypothetical protein 0.0138 0.0236 0.0689
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1487 0.3432 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.0236 0.0689
Echinococcus granulosus tyrosine protein kinase ABL1 0.0234 0.0465 0.0465
Loa Loa (eye worm) hypothetical protein 0.0096 0.0138 0.0401
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1487 0.3432 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A synthase 0.0076 0.009 0.009
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 0.0343 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0612 0.136 0.136
Schistosoma mansoni cell adhesion molecule 0.0151 0.0268 0.0782
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0183 0.0343 0.094
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0698 0.1562 1
Brugia malayi Protein kinase domain containing protein 0.0237 0.0471 0.1373
Echinococcus multilocularis sterol regulatory element binding protein 0.0612 0.136 0.3964
Loa Loa (eye worm) hypothetical protein 0.022 0.0431 0.1256
Echinococcus multilocularis Niemann Pick C1 protein 0.0612 0.136 0.3964
Echinococcus multilocularis neuroglian 0.0142 0.0247 0.0721
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0612 0.136 0.3964
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.0218 1
Echinococcus granulosus neuroglian 0.0142 0.0247 0.0247
Brugia malayi Tyrosine-protein kinase abl-1 0.0128 0.0213 0.0621
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0168 0.0308 0.0898
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 0.0343 0.5
Loa Loa (eye worm) hypothetical protein 0.0138 0.0236 0.0689
Loa Loa (eye worm) hypothetical protein 0.0612 0.136 0.3964
Brugia malayi hypothetical protein 0.0062 0.0057 0.0165
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 0.0343 0.0756
Loa Loa (eye worm) cytosolic 3-hydroxy-3-methylglutaryl-CoA synthase 0.0076 0.009 0.0263
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 0.0343 0.094
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0062 0.0057 0.0099
Echinococcus granulosus Protein patched homolog 1 0.0612 0.136 0.136
Loa Loa (eye worm) hypothetical protein 0.1487 0.3432 1
Trichomonas vaginalis hydroxymethylglutaryl-CoA synthase, putative 0.0076 0.009 0.0223
Loa Loa (eye worm) hypothetical protein 0.0138 0.0236 0.0689
Echinococcus granulosus twitchin 0.0142 0.0247 0.0247
Trichomonas vaginalis hydroxymethylglutaryl-CoA synthase, putative 0.0076 0.009 0.0223
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1487 0.3432 0.3432
Chlamydia trachomatis dihydrofolate reductase 0.0053 0.0036 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1487 0.3432 1
Brugia malayi dihydrofolate reductase family protein 0.0053 0.0036 0.0105
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.1487 0.3432 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.062 uM Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations. ChEMBL. 1597859
Inhibition (functional) = 69 % Tested in vivo for the inhibition of cholesterol biosynthesis in chow-fed rats at 1.0 mg/kg. ChEMBL. 1597859

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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