Detailed information for compound 82312
Basic information
Technical information
- TDR Targets ID: 82312
- Name: 4-(dimethylamino)-N-[(2R)-7-(hydroxyamino)-7- oxoheptan-2-yl]benzamide
- MW: 307.388 | Formula: C16H25N3O3
-
H donors: 3
H acceptors: 3
LogP: 1.58
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: ONC(=O)CCCC[C@H](NC(=O)c1ccc(cc1)N(C)C)C
- InChi: 1S/C16H25N3O3/c1-12(6-4-5-7-15(20)18-22)17-16(21)13-8-10-14(11-9-13)19(2)3/h8-12,22H,4-7H2,1-3H3,(H,17,21)(H,18,20)/t12-/m1/s1
- InChiKey: ABBWCFACKARTLD-GFCCVEGCSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-(dimethylamino)-N-[(1R)-6-(hydroxyamino)-1-methyl-6-oxo-hexyl]benzamide
- 4-(dimethylamino)-N-[(1R)-6-(hydroxyamino)-1-methyl-6-oxohexyl]benzamide
- 4-(dimethylamino)-N-[(2R)-7-(hydroxyamino)-7-oxo-heptan-2-yl]benzamide
- 4-(dimethylamino)-N-[(1R)-6-(hydroxyamino)-6-keto-1-methyl-hexyl]benzamide
- 4-dimethylamino-N-[(2R)-7-(hydroxyamino)-7-oxoheptan-2-yl]benzamide
- 4-dimethylamino-N-[(1R)-6-(hydroxyamino)-1-methyl-6-oxo-hexyl]benzamide
- 4-dimethylamino-N-[(1R)-6-(hydroxyamino)-1-methyl-6-oxohexyl]benzamide
- 4-dimethylamino-N-[(1R)-6-(hydroxyamino)-6-keto-1-methyl-hexyl]benzamide
- 4-dimethylamino-N-[(2R)-7-(hydroxyamino)-7-oxo-heptan-2-yl]benzamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | histone deacetylase 9 | Starlite/ChEMBL | References |
| Rattus norvegicus | Histone deacetylase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trichomonas vaginalis | histone deacetylase, putative | 0.0417 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC5 | 0.0161 | 0.3326 | 0.3326 |
| Loa Loa (eye worm) | histone deacetylase 7A | 0.0297 | 0.6867 | 0.6867 |
| Brugia malayi | histone deacetylase 11 | 0.0161 | 0.3326 | 0.3326 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0417 | 1 | 1 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0056 | 0.0606 | 0.0606 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0304 | 0.7061 | 0.7061 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0297 | 0.6867 | 0.6867 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0161 | 0.3326 | 0.3326 |
| Echinococcus granulosus | histone deacetylase | 0.0297 | 0.6867 | 0.6867 |
| Giardia lamblia | Histone deacetylase | 0.0417 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0161 | 0.3326 | 0.3326 |
| Echinococcus multilocularis | histone deacetylase | 0.0297 | 0.6867 | 0.6867 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0417 | 1 | 1 |
| Plasmodium vivax | histone deacetylase, putative | 0.0297 | 0.6867 | 0.5306 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0417 | 1 | 1 |
| Giardia lamblia | Low molecular weight protein-tyrosine-phosphatase | 0.0183 | 0.3897 | 0.3897 |
| Toxoplasma gondii | histone deacetylase HDAC1 | 0.0297 | 0.6867 | 0.6867 |
| Schistosoma mansoni | histone deacetylase 1 2 3 | 0.0161 | 0.3326 | 0.3326 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0161 | 0.3326 | 0.3326 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0417 | 1 | 1 |
| Brugia malayi | Histone deacetylase 1 | 0.0417 | 1 | 1 |
| Schistosoma mansoni | histone deacetylase hda2 | 0.0161 | 0.3326 | 0.3326 |
| Trypanosoma brucei | histone deacetylase, putative | 0.0297 | 0.6867 | 0.6867 |
| Echinococcus multilocularis | histone deacetylase 8 | 0.0161 | 0.3326 | 0.3326 |
| Brugia malayi | Histone deacetylase family protein | 0.0297 | 0.6867 | 0.6867 |
| Plasmodium vivax | histone deacetylase 2, putative | 0.0297 | 0.6867 | 0.5306 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0417 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0417 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC4 | 0.0161 | 0.3326 | 0.3326 |
| Leishmania major | histone deacetylase, putative | 0.0417 | 1 | 1 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0297 | 0.6867 | 0.6867 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0417 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0136 | 0.2681 | 0.2681 |
| Echinococcus granulosus | histone deacetylase 8 | 0.0161 | 0.3326 | 0.3326 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0183 | 0.3897 | 0.3897 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0297 | 0.6867 | 0.6867 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0417 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0417 | 1 | 1 |
| Schistosoma mansoni | histone deacetylase | 0.0417 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase 4 | 0.0297 | 0.6867 | 0.6867 |
| Leishmania major | histone deacetylase, putative | 0.0297 | 0.6867 | 0.6867 |
| Schistosoma mansoni | histone deacetylase 4 5 | 0.0297 | 0.6867 | 0.6867 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0417 | 1 | 1 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0417 | 1 | 1 |
| Trichomonas vaginalis | low molecular weight protein-tyrosine-phosphatase, putative | 0.0183 | 0.3897 | 0.3897 |
| Leishmania major | histone deacetylase, putative | 0.0417 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0297 | 0.6867 | 0.6867 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0417 | 1 | 1 |
| Brugia malayi | Histone deacetylase family protein | 0.0297 | 0.6867 | 0.6867 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0183 | 0.3897 | 0.3897 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0297 | 0.6867 | 0.6867 |
| Trichomonas vaginalis | low molecular weight protein-tyrosine-phosphatase, putative | 0.0183 | 0.3897 | 0.3897 |
| Echinococcus multilocularis | histone deacetylase 6 | 0.0297 | 0.6867 | 0.6867 |
| Entamoeba histolytica | protein tyrosine phosphatase, putative | 0.0183 | 0.3897 | 0.3897 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0417 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0417 | 1 | 1 |
| Onchocerca volvulus | 0.0183 | 0.3897 | 1 | |
| Schistosoma mansoni | histone deacetylase hda2 | 0.0304 | 0.7061 | 0.7061 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0417 | 1 | 1 |
| Entamoeba histolytica | protein tyrosine phosphatase, putative | 0.0183 | 0.3897 | 0.3897 |
| Brugia malayi | Low molecular weight phosphotyrosine protein phosphatase containing protein | 0.0183 | 0.3897 | 0.3897 |
| Leishmania major | hypothetical protein, conserved | 0.0056 | 0.0606 | 0.0606 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0417 | 1 | 1 |
| Trypanosoma brucei | histone deacetylase 2 | 0.0161 | 0.3326 | 0.3326 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0033 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0417 | 1 | 1 |
| Onchocerca volvulus | Histone deacetylase 10 homolog | 0.0161 | 0.3326 | 0.8535 |
| Brugia malayi | histone deacetylase 1 (HD1) | 0.0417 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0417 | 1 | 1 |
| Trypanosoma brucei | low molecular weight protein tyrosine phosphatase, putative | 0.0056 | 0.0606 | 0.0606 |
| Echinococcus multilocularis | histone deacetylase 7 | 0.0297 | 0.6867 | 0.6867 |
| Trichomonas vaginalis | low molecular weight protein-tyrosine-phosphatase, putative | 0.0183 | 0.3897 | 0.3897 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0417 | 1 | 1 |
| Loa Loa (eye worm) | phosphotyrosine protein phosphatase | 0.0183 | 0.3897 | 0.3897 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0417 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0297 | 0.6867 | 0.6867 |
| Mycobacterium tuberculosis | Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) | 0.0126 | 0.243 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0056 | 0.0606 | 0.0606 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0056 | 0.0606 | 0.0606 |
| Trypanosoma brucei | histone deacetylase 3 | 0.0297 | 0.6867 | 0.6867 |
| Schistosoma mansoni | histone deacetylase | 0.0417 | 1 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0056 | 0.0606 | 0.0606 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0417 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0144 | 0.2875 | 0.2875 |
| Trypanosoma cruzi | histone deacetylase, putative | 0.0297 | 0.6867 | 0.6867 |
| Echinococcus granulosus | histone deacetylase 7 | 0.0297 | 0.6867 | 0.6867 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0417 | 1 | 1 |
| Mycobacterium ulcerans | phosphotyrosine protein phosphatase PtpA | 0.0183 | 0.3897 | 1 |
| Trichomonas vaginalis | low molecular weight protein tyrosine phosphatase, putative | 0.0183 | 0.3897 | 0.3897 |
| Loa Loa (eye worm) | histone deacetylase 11 | 0.0161 | 0.3326 | 0.3326 |
| Echinococcus granulosus | histone deacetylase 6 | 0.0304 | 0.7061 | 0.7061 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0417 | 1 | 1 |
| Leishmania major | histone deacetylase, putative | 0.0297 | 0.6867 | 0.6867 |
| Loa Loa (eye worm) | histone deacetylase | 0.0297 | 0.6867 | 0.6867 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 359 nM | Inhibitory concentration against human histone deacetylase (HDAC) | ChEMBL. | 14613312 |
| IC50 (binding) | = 359 nM | Inhibitory activity against histone deacetylase (HDAC) | ChEMBL. | 12749885 |
| IC50 (binding) | = 359 nM | Inhibitory concentration against human histone deacetylase (HDAC) | ChEMBL. | 14613312 |
| IC50 (binding) | = 359 nM | Inhibitory activity against histone deacetylase (HDAC) | ChEMBL. | 12749885 |
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
- PubChem: 11722754
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.