Detailed information for compound 1757249
Basic information
Technical information
- Name: Unnamed compound
- MW: 620.892 | Formula: C33H56N2O7Si
-
H donors: 3
H acceptors: 4
LogP: 6.41
Rotable bonds: 17
Rule of 5 violations (Lipinski): 2 - SMILES: ONC(=O)CCCCCCNC(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C(C)(C)C)(C)C)[C@H](C=C2)C
- InChi: 1S/C33H56N2O7Si/c1-22-18-24-14-13-23(2)27(16-15-25-20-26(21-30(37)40-25)42-43(6,7)33(3,4)5)31(24)28(19-22)41-32(38)34-17-11-9-8-10-12-29(36)35-39/h13-14,18,22-23,25-28,31,39H,8-12,15-17,19-21H2,1-7H3,(H,34,38)(H,35,36)/t22-,23-,25+,26+,27-,28-,31-/m0/s1
- InChiKey: GEYMFTUKZLBUPW-YFRHZCBQSA-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 |
|---|---|---|---|
| Homo sapiens | 3-hydroxy-3-methylglutaryl-CoA reductase | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 2 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 1 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 6 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | histone deacetylase 2 | histone deacetylase 2 | 488 aa | 427 aa | 29.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | histone deacetylase, putative | 0.0092 | 0.3001 | 0.3095 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0092 | 0.3001 | 0.3095 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.0068 | 0.1415 | 0.1415 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0168 | 0.7918 | 1 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0168 | 0.7918 | 1 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0165 | 0.7715 | 0.9715 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0092 | 0.3001 | 0.3001 |
| Trypanosoma brucei | histone deacetylase 4 | 0.0092 | 0.3001 | 0.3095 |
| Echinococcus granulosus | histone deacetylase | 0.0092 | 0.3001 | 0.3001 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 0.7918 | 1 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0168 | 0.7918 | 1 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0168 | 0.7918 | 1 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0068 | 0.1415 | 0.1415 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0165 | 0.7715 | 0.9715 |
| Brugia malayi | histone deacetylase 3 (HD3) | 0.0168 | 0.7918 | 1 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.01 | 0.3483 | 0.3483 |
| Trypanosoma brucei | histone deacetylase, putative | 0.0092 | 0.3001 | 0.3095 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0092 | 0.3001 | 0.3001 |
| Toxoplasma gondii | histone deacetylase HDAC1 | 0.0092 | 0.3001 | 0.3095 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.0068 | 0.1415 | 0.0869 |
| Schistosoma mansoni | patched 1 | 0.0068 | 0.1415 | 0.1415 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0168 | 0.7918 | 1 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0068 | 0.1415 | 0.1415 |
| Leishmania major | histone deacetylase, putative | 0.0168 | 0.7918 | 1 |
| Brugia malayi | Histone deacetylase 1 | 0.0168 | 0.7918 | 1 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0165 | 0.7715 | 0.9587 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 0.7918 | 1 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0168 | 0.7918 | 1 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0168 | 0.7918 | 0.7918 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.0165 | 0.7715 | 0.7715 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.0058 | 0.0796 | 0.0796 |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.0068 | 0.1415 | 0.1415 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 0.7918 | 1 |
| Schistosoma mansoni | histone deacetylase | 0.0168 | 0.7918 | 0.7918 |
| Loa Loa (eye worm) | hypothetical protein | 0.0168 | 0.7918 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.01 | 0.3483 | 0.3483 |
| Echinococcus multilocularis | histone deacetylase 8 | 0.0058 | 0.0796 | 0.0796 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0092 | 0.3001 | 0.3001 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0168 | 0.7918 | 1 |
| Loa Loa (eye worm) | histone deacetylase 7A | 0.0092 | 0.3001 | 0.3095 |
| Echinococcus multilocularis | Glutamate receptor, ionotropic kainate 3 | 0.0061 | 0.094 | 0.094 |
| Schistosoma mansoni | histone deacetylase 1 2 3 | 0.0058 | 0.0796 | 0.0796 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0078 | 0.203 | 0.0946 |
| Echinococcus multilocularis | histone deacetylase | 0.0092 | 0.3001 | 0.3001 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0092 | 0.3001 | 0.3001 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0168 | 0.7918 | 1 |
| Schistosoma mansoni | glutamate receptor NMDA | 0.0201 | 1 | 1 |
| Brugia malayi | Histone deacetylase family protein | 0.0092 | 0.3001 | 0.3095 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0168 | 0.7918 | 0.7918 |
| Brugia malayi | CHE-14 protein | 0.0068 | 0.1415 | 0.0869 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0168 | 0.7918 | 1 |
| Schistosoma mansoni | histone deacetylase | 0.0168 | 0.7918 | 0.7918 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 0.7918 | 1 |
| Leishmania major | histone deacetylase, putative | 0.0168 | 0.7918 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0168 | 0.7918 | 1 |
| Plasmodium vivax | histone deacetylase 2, putative | 0.0092 | 0.3001 | 0.3095 |
| Echinococcus multilocularis | histone deacetylase 7 | 0.0092 | 0.3001 | 0.3001 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0168 | 0.7918 | 0.7918 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.0165 | 0.7715 | 0.7715 |
| Trypanosoma brucei | histone deacetylase 3 | 0.0092 | 0.3001 | 0.3095 |
| Echinococcus multilocularis | glutamate (NMDA) receptor subunit | 0.0201 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0068 | 0.1415 | 0.0869 |
| Loa Loa (eye worm) | hypothetical protein | 0.0165 | 0.7715 | 0.9715 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0165 | 0.7715 | 0.9715 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0092 | 0.3001 | 0.3001 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0068 | 0.1415 | 0.1415 |
| Plasmodium vivax | histone deacetylase, putative | 0.0092 | 0.3001 | 0.3095 |
| Echinococcus multilocularis | nmda type glutamate receptor | 0.0061 | 0.094 | 0.094 |
| Echinococcus multilocularis | protein patched | 0.0068 | 0.1415 | 0.1415 |
| Giardia lamblia | Histone deacetylase | 0.0168 | 0.7918 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0168 | 0.7918 | 1 |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.0165 | 0.7715 | 0.7715 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0092 | 0.3001 | 0.3095 |
| Brugia malayi | Histone deacetylase family protein | 0.0092 | 0.3001 | 0.3095 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0078 | 0.203 | 0.0946 |
| Loa Loa (eye worm) | histone deacetylase | 0.0092 | 0.3001 | 0.3095 |
| Onchocerca volvulus | Histone deacetylase 10 homolog | 0.0058 | 0.0796 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 0.7918 | 1 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0168 | 0.7918 | 0.7918 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 0.7918 | 1 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0168 | 0.7918 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.01 | 0.3483 | 0.3483 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0168 | 0.7918 | 1 |
| Echinococcus granulosus | histone deacetylase 8 | 0.0058 | 0.0796 | 0.0796 |
| Brugia malayi | Hydroxymethylglutaryl-coenzyme A reductase family protein | 0.0165 | 0.7715 | 0.9715 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0092 | 0.3001 | 0.3001 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0168 | 0.7918 | 0.5 |
| Echinococcus granulosus | Protein patched homolog 1 | 0.0068 | 0.1415 | 0.1415 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0068 | 0.1415 | 0.1415 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0078 | 0.203 | 0.0946 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.0165 | 0.7715 | 0.5 |
| Echinococcus granulosus | histone deacetylase 7 | 0.0092 | 0.3001 | 0.3001 |
| Echinococcus granulosus | nmda type glutamate receptor | 0.0061 | 0.094 | 0.094 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 54.1 nM | Inhibition of recombinant HMG-CoA reductase (unknown origin) after 10 mins by spectrophotometric analysis | ChEMBL. | 23570542 |
| IC50 (binding) | = 54.1 nM | BindingDB_Patents: Reductase Activity Assay. The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 µg total cell lysates from A549 cells. Lovastatin was used as a positive control, and SAHA as a negative control. HMGR activity under defined assay conditions, containing NADPH and HMG-CoA substrate in a final volume of 0.2 mL of 100 mM potassium phosphatate buffer (120 mM KCI, 1 mM EDTA, 5 mM DTT, pH 7.4), were initiated in the presence or absence (control) of test compounds dissolved in dimethylsulfoxide (DMSO). The rates of NADPH consumption were monitored every 20 seconds, for up to 10 minutes, by spectrophotometer at 37° C. and 340 nm. | ChEMBL. | No reference |
| IC50 (binding) | = 54.1 nM | BindingDB_Patents: Reductase Activity Assay. The HMGR activity was performed using HMG-CoA reductase assay kit from Sigma-Aldrich with the human recombinant protein or 100 µg total cell lysates from A549 cells. Lovastatin was used as a positive control, and SAHA as a negative control. HMGR activity under defined assay conditions, containing NADPH and HMG-CoA substrate in a final volume of 0.2 mL of 100 mM potassium phosphatate buffer (120 mM KCI, 1 mM EDTA, 5 mM DTT, pH 7.4), were initiated in the presence or absence (control) of test compounds dissolved in dimethylsulfoxide (DMSO). The rates of NADPH consumption were monitored every 20 seconds, for up to 10 minutes, by spectrophotometer at 37° C. and 340 nm. | ChEMBL. | No reference |
| IC50 (binding) | = 122 nM | Inhibition of recombinant HDAC1 (unknown origin) after 10 mins by fluorimetric analysis | ChEMBL. | 23570542 |
| IC50 (binding) | = 122 nM | Fluorescent Activity Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 139.7 nM | Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis | ChEMBL. | 23570542 |
| IC50 (binding) | = 139.7 nM | BindingDB_Patents: Fluorescent Activity Assay. The HDAC activity was performed using the HDAC fluorescent activity assay kit (BIOMOL, Plymouth Meeting, Pa., USA) according to the manufacturer's instructions. Briefly, recombinant proteins of HDAC1 or HDAC6 were incubated with test compounds, and HDAC reaction was initiated by addition of Fluor-de-Lys substrate. Samples were incubated for 10 min at room temperature, followed by adding developer to stop the reaction. Fluorescence was measured by fluorometric reader with excitation at 360 nm and emission at 460 nm. The HDAC activity was expressed as arbitrary fluorescence units (AFU). | ChEMBL. | No reference |
| IC50 (binding) | = 657.7 nM | Inhibition of recombinant HDAC2 (unknown origin) after 10 mins by fluorimetric analysis | ChEMBL. | 23570542 |
| IC50 (binding) | = 657.7 nM | Fluorescent Activity Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 13.2 uM | Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis | ChEMBL. | 23570542 |
| Inhibition (binding) | Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis | ChEMBL. | 23570542 |
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: CHEMBL2347005
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.