Detailed information for compound 1819526
Basic information
Technical information
- Name: Unnamed compound
- MW: 404.46 | Formula: C20H28N4O5
-
H donors: 5
H acceptors: 5
LogP: 0.66
Rotable bonds: 13
Rule of 5 violations (Lipinski): 1 - SMILES: ONC(=O)CCCCC[C@@H](C(=O)Nc1ccc(cc1)C)NC(=O)[C@H]1CCC(=O)N1
- InChi: 1S/C20H28N4O5/c1-13-7-9-14(10-8-13)21-19(27)15(5-3-2-4-6-18(26)24-29)23-20(28)16-11-12-17(25)22-16/h7-10,15-16,29H,2-6,11-12H2,1H3,(H,21,27)(H,22,25)(H,23,28)(H,24,26)/t15-,16+/m0/s1
- InChiKey: UPGCHGPZKCQKNK-JKSUJKDBSA-N
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 | histone deacetylase 6 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 1 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 3 | References | |
| Homo sapiens | histone deacetylase 8 | Starlite/ChEMBL | References |
| Homo sapiens | nuclear receptor corepressor 2 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 11 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 2 | Starlite/ChEMBL | References |
| Homo sapiens | histone deacetylase 10 | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | histone deacetylase 1 | histone deacetylase 8 | 286 aa | 241 aa | 44.8 % |
| Trypanosoma cruzi | histone deacetylase, putative | histone deacetylase 3 | 428 aa | 374 aa | 30.5 % |
| Trypanosoma brucei | histone deacetylase 2 | histone deacetylase 2 | 488 aa | 427 aa | 29.0 % |
| Brugia malayi | Histone deacetylase family protein | histone deacetylase 11 | 296 aa | 290 aa | 24.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.3879 | 1 | 1 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.3879 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.3879 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 7A | 0.0231 | 0.0228 | 0.0228 |
| Echinococcus granulosus | histone deacetylase 7 | 0.0231 | 0.0228 | 0.0228 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0311 | 0.0442 | 0.0442 |
| Leishmania major | histone deacetylase, putative | 0.0311 | 0.0442 | 0.0219 |
| Trypanosoma brucei | protein kinase, putative | 0.3879 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.3879 | 1 | 1 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.3879 | 1 | 1 |
| Brugia malayi | Histone deacetylase 1 | 0.0311 | 0.0442 | 0.0219 |
| Brugia malayi | histone deacetylase 3 (HD3) | 0.0311 | 0.0442 | 0.0219 |
| Loa Loa (eye worm) | histone deacetylase | 0.0231 | 0.0228 | 0.0228 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0231 | 0.0228 | 0.0228 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.3879 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase 4 | 0.0231 | 0.0228 | 0.0228 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0311 | 0.0442 | 0.0442 |
| Loa Loa (eye worm) | hypothetical protein | 0.0311 | 0.0442 | 0.0442 |
| Echinococcus granulosus | nuclear receptor co repressor related ncor | 0.0333 | 0.05 | 0.05 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.3879 | 1 | 1 |
| Leishmania major | histone deacetylase, putative | 0.0311 | 0.0442 | 0.0219 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.3879 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC4 | 0.0356 | 0.0563 | 0.0563 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0239 | 0.0248 | 0.0248 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.3879 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0311 | 0.0442 | 0.0442 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0231 | 0.0228 | 0.0228 |
| Loa Loa (eye worm) | hypothetical protein | 0.021 | 0.0171 | 0.0171 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.3879 | 1 | 1 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0311 | 0.0442 | 0.5 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0311 | 0.0442 | 0.0442 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0231 | 0.0228 | 0.0228 |
| Plasmodium vivax | histone deacetylase, putative | 0.0356 | 0.0563 | 1 |
| Echinococcus multilocularis | nuclear receptor co repressor related (ncor) | 0.0333 | 0.05 | 0.05 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.3879 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0231 | 0.0228 | 0.0228 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.3879 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.3879 | 1 | 1 |
| Brugia malayi | histone deacetylase 11 | 0.0356 | 0.0563 | 0.0343 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0311 | 0.0442 | 0.0442 |
| Onchocerca volvulus | Histone deacetylase 10 homolog | 0.0146 | 0 | 0.5 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0311 | 0.0442 | 0.0442 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0231 | 0.0228 | 0.0228 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0231 | 0.0228 | 0.0228 |
| Trypanosoma brucei | histone deacetylase, putative | 0.0231 | 0.0228 | 0.0228 |
| Schistosoma mansoni | histone deacetylase | 0.0311 | 0.0442 | 0.0442 |
| Schistosoma mansoni | histone deacetylase | 0.0311 | 0.0442 | 0.0442 |
| Trypanosoma brucei | histone deacetylase 3 | 0.0231 | 0.0228 | 0.0228 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.3879 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0311 | 0.0442 | 0.0442 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0311 | 0.0442 | 0.0442 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.3879 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0231 | 0.0228 | 0.0228 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0231 | 0.0228 | 0.0228 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0239 | 0.0248 | 0.0248 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.3879 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0311 | 0.0442 | 0.0442 |
| Toxoplasma gondii | histone deacetylase HDAC1 | 0.0231 | 0.0228 | 0.0228 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.3879 | 1 | 1 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0311 | 0.0442 | 0.0219 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0311 | 0.0442 | 0.6385 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0231 | 0.0228 | 0.0228 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0311 | 0.0442 | 0.0442 |
| Echinococcus multilocularis | histone deacetylase 7 | 0.0231 | 0.0228 | 0.0228 |
| Loa Loa (eye worm) | histone deacetylase 11 | 0.0356 | 0.0563 | 0.0563 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.3879 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase | 0.0231 | 0.0228 | 0.0228 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0311 | 0.0442 | 1 |
| Echinococcus granulosus | histone deacetylase | 0.0231 | 0.0228 | 0.0228 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.0239 | 0.0248 | 0.0248 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0311 | 0.0442 | 0.0442 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.3879 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 4 nM | Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis | ChEMBL. | 24345446 |
| IC50 (binding) | = 32 nM | Inhibition of human HDAC1 using RHKK(Ac) as substrate by fluorimetric analysis | ChEMBL. | 24345446 |
| IC50 (binding) | = 66 nM | Inhibition of human HDAC3/NCOR2 using RHKK(Ac) as substrate by fluorimetric analysis | ChEMBL. | 24345446 |
| IC50 (binding) | = 93 nM | Inhibition of human HDAC2 using RHKK(Ac) as substrate by fluorimetric analysis | ChEMBL. | 24345446 |
| IC50 (binding) | = 127 nM | Inhibition of human HDAC11 using RHKK(Ac) as substrate by fluorimetric analysis | ChEMBL. | 24345446 |
| IC50 (binding) | = 156 nM | Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis | ChEMBL. | 24345446 |
| IC50 (binding) | = 163 nM | Inhibition of human HDAC10 using RHKK(Ac) as substrate by fluorimetric analysis | ChEMBL. | 24345446 |
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: CHEMBL3098606
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.