Detailed information for compound 1760851
Basic information
Technical information
- Name: Unnamed compound
- MW: 465.533 | Formula: C26H33FNNaO4
-
H donors: 3
H acceptors: 4
LogP: 4.29
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: O[C@H](C[C@H](/C=C/c1c(C(C)C)n(cc1c1ccc(cc1)F)C1CCCCC1)O)CC(=O)[O-].[Na+]
- InChi: 1S/C26H34FNO4.Na/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20;/h8-13,16-17,20-22,29-30H,3-7,14-15H2,1-2H3,(H,31,32);/q;+1/p-1/b13-12+;/t21-,22+;/m0./s1
- InChiKey: MEBHTQYJINYGAN-XECPIYGWSA-M
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 |
| Homo sapiens | 3-hydroxy-3-methylglutaryl-CoA reductase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0136 | 0.2938 | 0.3422 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.0136 | 0.2938 | 0.3422 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0155 | 0.3489 | 0.1034 |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.033 | 0.8585 | 0.8585 |
| Toxoplasma gondii | histone lysine methyltransferase SET/SUV39 | 0.0035 | 0 | 0.5 |
| Echinococcus multilocularis | protein patched | 0.0136 | 0.2938 | 0.2938 |
| Loa Loa (eye worm) | glutaminase 2 | 0.032 | 0.827 | 0.9633 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.0136 | 0.2938 | 0.2938 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.033 | 0.8585 | 0.5 |
| Onchocerca volvulus | 0.0277 | 0.7031 | 1 | |
| Schistosoma mansoni | glutaminase | 0.032 | 0.827 | 0.9633 |
| Brugia malayi | CHE-14 protein | 0.0136 | 0.2938 | 0.3422 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0136 | 0.2938 | 0.2938 |
| Schistosoma mansoni | hypothetical protein | 0.0198 | 0.4741 | 0.5522 |
| Echinococcus multilocularis | expressed protein | 0.0379 | 1 | 1 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.033 | 0.8585 | 1 |
| Brugia malayi | glutaminase DH11.1 | 0.032 | 0.827 | 0.9633 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.033 | 0.8585 | 1 |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.0136 | 0.2938 | 0.2938 |
| Brugia malayi | Hydroxymethylglutaryl-coenzyme A reductase family protein | 0.033 | 0.8585 | 1 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0155 | 0.3489 | 0.1034 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0136 | 0.2938 | 0.2938 |
| Echinococcus granulosus | geminin | 0.0198 | 0.4741 | 0.4741 |
| Loa Loa (eye worm) | hypothetical protein | 0.0136 | 0.2938 | 0.3422 |
| Echinococcus multilocularis | geminin | 0.0198 | 0.4741 | 0.4741 |
| Trichomonas vaginalis | set domain proteins, putative | 0.0277 | 0.7031 | 0.7676 |
| Brugia malayi | Pre-SET motif family protein | 0.0243 | 0.6054 | 0.7052 |
| Schistosoma mansoni | patched 1 | 0.0136 | 0.2938 | 0.3422 |
| Loa Loa (eye worm) | glutaminase | 0.032 | 0.827 | 0.9633 |
| Plasmodium vivax | SET domain protein, putative | 0.0035 | 0 | 0.5 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.033 | 0.8585 | 0.5 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.033 | 0.8585 | 0.8585 |
| Echinococcus granulosus | Protein patched homolog 1 | 0.0136 | 0.2938 | 0.2938 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0136 | 0.2938 | 0.2938 |
| Schistosoma mansoni | hypothetical protein | 0.0198 | 0.4741 | 0.5522 |
| Loa Loa (eye worm) | hypothetical protein | 0.033 | 0.8585 | 1 |
| Giardia lamblia | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 0.0155 | 0.3489 | 0.5 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0155 | 0.3489 | 0.1034 |
| Loa Loa (eye worm) | pre-SET domain-containing protein family protein | 0.0243 | 0.6054 | 0.7052 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.033 | 0.8585 | 0.5 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.033 | 0.8585 | 0.5 |
| Trichomonas vaginalis | glutaminase, putative | 0.032 | 0.827 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.106 nM | Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line) | ChEMBL. | 2153213 |
| IC50 (binding) | = 69 nM | In vitro inhibition of HMG-CoA reductase of rat liver | ChEMBL. | 2153213 |
| Relative potency (binding) | = 12 | In vitro inhibition of solubilized, partially purified rat liver HMG-CoA reductase relative to mevinolin | ChEMBL. | 2153213 |
| Relative potency (binding) | = 47 | Inhibition of cellular HMG-CoA reductase in cultures of hepatic cells (HEP G2, a human hepatoma cell line) relative to mevinolin | ChEMBL. | 2153213 |
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.
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
- ChEMBL: CHEMBL2375155
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.