Detailed information for compound 1705341
Basic information
Technical information
- TDR Targets ID: 1705341
- Name: 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4- oxobutanamide
- MW: 306.375 | Formula: C17H23FN2O2
-
H donors: 1
H acceptors: 2
LogP: 1.7
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(NCc1ccc(cc1)F)CCC(=O)N1CCCCCC1
- InChi: 1S/C17H23FN2O2/c18-15-7-5-14(6-8-15)13-19-16(21)9-10-17(22)20-11-3-1-2-4-12-20/h5-8H,1-4,9-13H2,(H,19,21)
- InChiKey: YHHRYKREOOEPQR-UHFFFAOYSA-N
Network
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Synonyms
- 4-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-4-oxo-butanamide
- 4-(1-azepanyl)-N-[(4-fluorophenyl)methyl]-4-oxobutanamide
- 4-(azepan-1-yl)-N-(4-fluorobenzyl)-4-keto-butyramide
- STK096900
- MLS001183617
- SMR000502801
- ZINC04676748
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Schistosoma mansoni | monoxygenase | 0.0093 | 1 | 1 |
| Plasmodium vivax | FAD-dependent monooxygenase, putative | 0.0093 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0093 | 1 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0093 | 1 | 1 |
| Echinococcus multilocularis | protein MICAL 3 | 0.0093 | 1 | 1 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0093 | 1 | 1 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.0093 | 1 | 0.5 |
| Mycobacterium ulcerans | FAD-linked oxidoreductase | 0.0093 | 1 | 0.5 |
| Toxoplasma gondii | FAD binding domain-containing protein | 0.0093 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0093 | 1 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0051 | 0.3487 | 0.2097 |
| Mycobacterium ulcerans | oxidoreductase | 0.0093 | 1 | 0.5 |
| Trypanosoma brucei | Monooxygenase, putative | 0.0093 | 1 | 1 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.0093 | 1 | 0.5 |
| Plasmodium falciparum | FAD-dependent monooxygenase, putative | 0.0093 | 1 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0051 | 0.3487 | 0.3487 |
| Mycobacterium leprae | possibleputative FAD-linked oxidoreductase | 0.0093 | 1 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0058 | 0.4554 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0051 | 0.3487 | 0.7657 |
| Echinococcus granulosus | protein MICAL 3 | 0.0093 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | 2-polyprenyl-6-methoxyphenol 4-hydroxylase | 0.0093 | 1 | 0.5 |
| Trypanosoma cruzi | Monooxygenase, putative | 0.0093 | 1 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0051 | 0.3487 | 0.2097 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0039 | 0.1759 | 0.3862 |
| Trypanosoma brucei | kynurenine 3-monooxygenase, putative | 0.0093 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0093 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0058 | 0.4554 | 0.4554 |
| Toxoplasma gondii | FAD binding domain-containing protein | 0.0093 | 1 | 1 |
| Mycobacterium ulcerans | membrane-associated oxidoreductase | 0.0093 | 1 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0093 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0093 | 1 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0058 | 0.4554 | 0.4554 |
| Mycobacterium ulcerans | oxidoreductase GMC-type | 0.0093 | 1 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0058 | 0.4554 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.1759 | 0.1759 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.0093 | 1 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0051 | 0.3487 | 0.2097 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0093 | 1 | 1 |
| Mycobacterium ulcerans | FAD-dependent oxidoreductase | 0.0093 | 1 | 0.5 |
| Echinococcus multilocularis | ubiquinone biosynthesis monooxygenase COQ6 | 0.0093 | 1 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0093 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0093 | 1 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0093 | 1 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0093 | 1 | 0.5 |
| Echinococcus granulosus | ubiquinone biosynthesis monooxygenase COQ6 | 0.0093 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | 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: CHEMBL2138647
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.