Detailed information for compound 1989516
Basic information
Technical information
- Name: Unnamed compound
- MW: 379.412 | Formula: C20H21N5O3
-
H donors: 3
H acceptors: 6
LogP: 3.23
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)[C@@H](C[C@H](NC(=O)c1nnn[nH]1)Cc1ccc(cc1)c1ccccc1)C
- InChi: 1S/C20H21N5O3/c1-13(20(27)28)11-17(21-19(26)18-22-24-25-23-18)12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,13,17H,11-12H2,1H3,(H,21,26)(H,27,28)(H,22,23,24,25)/t13-,17+/m1/s1
- InChiKey: KAGSRSHCVSFAPL-DYVFJYSZSA-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 | membrane metallo-endopeptidase-like 1 | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 0.4828 | 0.4828 |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.5172 | 0.5172 |
| Onchocerca volvulus | 0.0056 | 0 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.5172 | 0.5172 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 0.4828 | 0.4828 |
| Echinococcus granulosus | endothelin converting enzyme 1 | 0.0114 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.5172 | 0.5172 |
| Mycobacterium ulcerans | zinc metalloprotease | 0.0114 | 1 | 0.5 |
| Loa Loa (eye worm) | peptidase family M13 containing protein | 0.0084 | 0.4828 | 0.4828 |
| Toxoplasma gondii | peptidase family M13 protein | 0.0114 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.5172 | 0.5172 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 1 | 1 |
| Mycobacterium tuberculosis | Probable zinc metalloprotease Zmp1 | 0.0114 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0114 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 0.4828 | 0.4828 |
| Brugia malayi | Hypothetical zinc metalloproteinase T16A9.4 | 0.0114 | 1 | 0.5 |
| Loa Loa (eye worm) | peptidase family M13 containing protein | 0.0084 | 0.4828 | 0.4828 |
| Echinococcus multilocularis | endothelin converting enzyme 1 | 0.0114 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.5172 | 0.5172 |
| Loa Loa (eye worm) | hypothetical protein | 0.0084 | 0.4828 | 0.4828 |
| Schistosoma mansoni | family M13 unassigned peptidase (M13 family) | 0.0114 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0086 | 0.5172 | 0.5172 |
| Mycobacterium leprae | probable zinc metalloprotease | 0.0114 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 14 nM | BindingDB_Patents: Inhibition Assay. Recombinant human neutral endopeptidase (expressed in insect cells and purified using standard methods, final concentration 7 µM) is pre-incubated with test compounds at various concentrations for 1 hour at room temperature in 10 mM sodium phosphate buffer at pH 7.4, containing 150 mM NaCl and 0.05% (w/v) CHAPS. The enzymatic reaction is started by the addition of a synthetic peptide substrate Cys(PT14)-Arg-Arg-Leu-Trp-OH to a final concentration of 0.7 µM. Substrate hydrolysis leads to an increase fluorescence lifetime (FLT) of PT14 measured by the means of a FLT reader as described by Doering et al. (2009). The effect of the compound on the enzymatic activity was determined after 1 hour (t=60 min) incubation at room temperature. | 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: CHEMBL3703476
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.