Detailed information for compound 1949343
Basic information
Technical information
- Name: Unnamed compound
- MW: 410.85 | Formula: C22H19ClN2O4
-
H donors: 2
H acceptors: 4
LogP: 3.75
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(nc1c1ccccc1)C(=O)N[C@H](c1ccccc1Cl)CC(=O)O
- InChi: 1S/C22H19ClN2O4/c1-29-19-12-11-17(24-21(19)14-7-3-2-4-8-14)22(28)25-18(13-20(26)27)15-9-5-6-10-16(15)23/h2-12,18H,13H2,1H3,(H,25,28)(H,26,27)/t18-/m0/s1
- InChiKey: MSTHUMBQLQYGKA-SFHVURJKSA-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 | cathepsin A | 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) | angiotensin-converting enzyme family protein | 0.0531 | 1 | 1 |
| Onchocerca volvulus | Matrilysin homolog | 0.0173 | 0.1791 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0111 | 0.0358 | 0.5 |
| Loa Loa (eye worm) | matrixin family protein | 0.0173 | 0.1791 | 0.1791 |
| Mycobacterium ulcerans | hydrolase | 0.0095 | 0 | 0.5 |
| Onchocerca volvulus | Matrix metalloproteinase homolog | 0.0173 | 0.1791 | 1 |
| Mycobacterium leprae | PROBABLE HYDROLASE | 0.0095 | 0 | 0.5 |
| Loa Loa (eye worm) | matrixin family protein | 0.0189 | 0.2149 | 0.2149 |
| Mycobacterium tuberculosis | Probable peptidoglycan hydrolase | 0.0095 | 0 | 0.5 |
| Echinococcus multilocularis | matrix metallopeptidase 7 (M10 family) | 0.0284 | 0.433 | 0.5 |
| Brugia malayi | Hemopexin family protein | 0.0111 | 0.0358 | 0.0358 |
| Echinococcus granulosus | matrix metallopeptidase 7 M10 family | 0.0284 | 0.433 | 0.5 |
| Brugia malayi | Matrixin family protein | 0.0189 | 0.2149 | 0.2149 |
| Wolbachia endosymbiont of Brugia malayi | extracellular metallopeptidase | 0.0259 | 0.376 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 75.1 nM | BindingDB_Patents: Inhibition Assay. The activated cathepsin A was diluted in assay buffer (25 mM MES, pH 5.5, containing 5 mM DTT) and mixed with the test compound (dissolved in assay buffer containing (v/v) 3% DMSO) or, in the control experiments, with the vehicle in a multiple assay plate. After incubation for 15 min at room temperature, as substrate then bradykinin carrying an N-terminal ®Bodipy FL (4,4-difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-s-indacene-3-propionyl) label (JPT Peptide Technologies GmbH; dissolved in assay buffer) was added to the mixture. The final concentration of cathepsin A was 833 ng/ml and the final concentration of labeled bradykinin 2 µM. After incubation for 15 min at room temperature the reaction was stopped by the addition of stop buffer (130 mM 2-(4-(2-hydroxy-ethyl)-piperazin-1-yl)-ethanesulfonic acid, pH 7.4, containing (v/v) 0.013% ®Triton X-100, 0.13% Coating Reagent 3 (Caliper Life Sciences), 6.5% DMSO and 20 µM ebelactone B (Sigma, #E0886)). | 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: CHEMBL3682995
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.