Detailed information for compound 1974020
Basic information
Technical information
- Name: Unnamed compound
- MW: 591.853 | Formula: C35H49NO5Si
-
H donors: 1
H acceptors: 2
LogP: 7.78
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: C#Cc1ccc(cc1)CNC(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@H]1OC(=O)C[C@@H](C1)O[Si](C(C)(C)C)(C)C)[C@H](C=C2)C
- InChi: 1S/C35H49NO5Si/c1-9-25-11-13-26(14-12-25)22-36-34(38)40-31-19-23(2)18-27-15-10-24(3)30(33(27)31)17-16-28-20-29(21-32(37)39-28)41-42(7,8)35(4,5)6/h1,10-15,18,23-24,28-31,33H,16-17,19-22H2,2-8H3,(H,36,38)/t23-,24-,28+,29+,30-,31-,33-/m0/s1
- InChiKey: YAHJAESFRLNRDH-RZSQEPJQSA-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 | histone deacetylase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | histone deacetylase 2 | Starlite/ChEMBL | No references |
| Homo sapiens | histone deacetylase 6 | Starlite/ChEMBL | No references |
| Homo sapiens | 3-hydroxy-3-methylglutaryl-CoA reductase | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0092 | 0.3095 | 0.3095 |
| Brugia malayi | Histone deacetylase family protein | 0.0092 | 0.3095 | 0.3095 |
| Echinococcus granulosus | histone deacetylase | 0.0092 | 0.3095 | 0.3095 |
| Echinococcus granulosus | histone deacetylase 6 | 0.01 | 0.3773 | 0.3773 |
| Schistosoma mansoni | patched 1 | 0.0068 | 0.0869 | 0.0869 |
| Brugia malayi | Histone deacetylase 1 | 0.0168 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0168 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0168 | 1 | 1 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0068 | 0.0869 | 0.0869 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 1 | 1 |
| Plasmodium vivax | histone deacetylase, putative | 0.0092 | 0.3095 | 0.3095 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0168 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0068 | 0.0869 | 0.0869 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0168 | 1 | 1 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0078 | 0.1733 | 0.0946 |
| Schistosoma mansoni | histone deacetylase | 0.0168 | 1 | 1 |
| Schistosoma mansoni | hydroxymethylglutaryl-CoA reductase (NADPH) | 0.0165 | 0.9715 | 0.9715 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.01 | 0.3773 | 0.3773 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0092 | 0.3095 | 0.3095 |
| Brugia malayi | Histone deacetylase family protein | 0.0092 | 0.3095 | 0.3095 |
| Trypanosoma brucei | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0165 | 0.9715 | 0.9715 |
| Echinococcus multilocularis | histone deacetylase 7 | 0.0092 | 0.3095 | 0.3095 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0168 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0168 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0168 | 1 | 1 |
| Echinococcus granulosus | Protein patched homolog 1 | 0.0068 | 0.0869 | 0.0869 |
| Echinococcus multilocularis | hydroxymethylglutaryl coenzyme A reductase | 0.0165 | 0.9715 | 0.9715 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0092 | 0.3095 | 0.3095 |
| Loa Loa (eye worm) | hypothetical protein | 0.0165 | 0.9715 | 0.9715 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0168 | 1 | 1 |
| Plasmodium vivax | histone deacetylase 2, putative | 0.0092 | 0.3095 | 0.3095 |
| Trypanosoma brucei | histone deacetylase 4 | 0.0092 | 0.3095 | 0.3095 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase, putative | 0.0165 | 0.9715 | 0.9715 |
| Echinococcus granulosus | hydroxymethylglutaryl coenzyme A reductase | 0.0165 | 0.9715 | 0.9715 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 1 | 1 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0168 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.01 | 0.3773 | 0.3773 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0068 | 0.0869 | 0.0869 |
| Giardia lamblia | Histone deacetylase | 0.0168 | 1 | 1 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0078 | 0.1733 | 0.0946 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0092 | 0.3095 | 0.3095 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.0068 | 0.0869 | 0.0869 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0092 | 0.3095 | 0.3095 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0068 | 0.0869 | 0.0869 |
| Echinococcus granulosus | histone deacetylase 7 | 0.0092 | 0.3095 | 0.3095 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.0068 | 0.0869 | 0.0869 |
| Toxoplasma gondii | histone deacetylase HDAC1 | 0.0092 | 0.3095 | 0.3095 |
| Loa Loa (eye worm) | hypothetical protein | 0.0168 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0092 | 0.3095 | 0.3095 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0168 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0168 | 1 | 1 |
| Onchocerca volvulus | Histone deacetylase 10 homolog | 0.0058 | 0 | 0.5 |
| Echinococcus granulosus | sterol regulatory element binding protein | 0.0068 | 0.0869 | 0.0869 |
| Mycobacterium ulcerans | hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase | 0.0165 | 0.9715 | 0.5 |
| Trypanosoma brucei | histone deacetylase 3 | 0.0092 | 0.3095 | 0.3095 |
| Trichomonas vaginalis | 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative | 0.0078 | 0.1733 | 0.0946 |
| Echinococcus multilocularis | protein patched | 0.0068 | 0.0869 | 0.0869 |
| Leishmania major | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0165 | 0.9715 | 0.9587 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0168 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0092 | 0.3095 | 0.3095 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0168 | 1 | 0.5 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0168 | 1 | 1 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0092 | 0.3095 | 0.3095 |
| Leishmania major | histone deacetylase, putative | 0.0168 | 1 | 1 |
| Trypanosoma cruzi | 3-hydroxy-3-methylglutaryl-CoA reductase | 0.0165 | 0.9715 | 0.9715 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0168 | 1 | 1 |
| Brugia malayi | CHE-14 protein | 0.0068 | 0.0869 | 0.0869 |
| Brugia malayi | Hydroxymethylglutaryl-coenzyme A reductase family protein | 0.0165 | 0.9715 | 0.9715 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0168 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase, putative | 0.0092 | 0.3095 | 0.3095 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase | 0.0092 | 0.3095 | 0.3095 |
| Echinococcus multilocularis | histone deacetylase | 0.0092 | 0.3095 | 0.3095 |
| Echinococcus multilocularis | sterol regulatory element binding protein | 0.0068 | 0.0869 | 0.0869 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0168 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0168 | 1 | 1 |
| Leishmania major | histone deacetylase, putative | 0.0168 | 1 | 1 |
| Schistosoma mansoni | histone deacetylase | 0.0168 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0168 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0092 | 0.3095 | 0.3095 |
| Loa Loa (eye worm) | histone deacetylase 7A | 0.0092 | 0.3095 | 0.3095 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 34 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) | = 53.8 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) | = 53.8 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) | = 124.7 nM | Fluorescent Activity Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 881.8 nM | Fluorescent Activity Assay | BINDINGDB. | No reference |
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: CHEMBL3704923
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.