Detailed information for compound 319635
Basic information
Technical information
- TDR Targets ID: 319635
- Name: N-phenyl-5-[(2-sulfanylacetyl)amino]pentanami de
- MW: 266.359 | Formula: C13H18N2O2S
-
H donors: 2
H acceptors: 2
LogP: 1.38
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: SCC(=O)NCCCCC(=O)Nc1ccccc1
- InChi: 1S/C13H18N2O2S/c16-12(15-11-6-2-1-3-7-11)8-4-5-9-14-13(17)10-18/h1-3,6-7,18H,4-5,8-10H2,(H,14,17)(H,15,16)
- InChiKey: CFIQQHILXDRCFN-UHFFFAOYSA-N
Network
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Synonyms
- 5-[(2-mercapto-1-oxoethyl)amino]-N-phenylpentanamide
- N-phenyl-5-(2-sulfanylethanoylamino)pentanamide
- 5-[(2-mercaptoacetyl)amino]-N-phenyl-valeramide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | histone deacetylase 9 | 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 |
|---|---|---|---|---|
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.011 | 1 | 0.5 |
| Onchocerca volvulus | 0.011 | 1 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.011 | 1 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.011 | 1 | 0.5 |
| Trypanosoma brucei | RNA helicase, putative | 0.0104 | 0 | 0.5 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.011 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.011 | 1 | 0.5 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.011 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.011 | 1 | 0.5 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.011 | 1 | 0.5 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.011 | 1 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.011 | 1 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.011 | 1 | 0.5 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.011 | 1 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.011 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | FTZ F1 alpha | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.011 | 1 | 0.5 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.011 | 1 | 0.5 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.011 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.011 | 1 | 0.5 |
| Brugia malayi | nuclear hormone receptor | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.011 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.011 | 1 | 0.5 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.011 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.011 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.011 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.011 | 1 | 0.5 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor | 0.011 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.011 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.011 | 1 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.011 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.011 | 1 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.011 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.011 | 1 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.011 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 11 uM | Inhibitory concentration against histone deacetylase of HeLa cells | ChEMBL. | 15603949 |
| IC50 (binding) | = 11 uM | Inhibitory concentration against histone deacetylase of HeLa cells | ChEMBL. | 15603949 |
| Inhibition (binding) | = 88 % | Percentage inhibition against histone deacetylase of HeLa cells at 100 uM | ChEMBL. | 15603949 |
| Inhibition (binding) | = 88 % | Percentage inhibition against histone deacetylase of HeLa cells at 100 uM | ChEMBL. | 15603949 |
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: 11623126
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.