Detailed information for compound 1966217
Basic information
Technical information
- Name: Unnamed compound
- MW: 394.252 | Formula: C18H17Cl2N3O3
-
H donors: 3
H acceptors: 4
LogP: 2.34
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: OCC(c1ccc(cc1)C(=O)Nc1ncc2c(c1)n(C)c(c2Cl)Cl)(O)C
- InChi: 1S/C18H17Cl2N3O3/c1-18(26,9-24)11-5-3-10(4-6-11)17(25)22-14-7-13-12(8-21-14)15(19)16(20)23(13)2/h3-8,24,26H,9H2,1-2H3,(H,21,22,25)
- InChiKey: MFPWXNRUMHCDCO-UHFFFAOYSA-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 | mitogen-activated protein kinase kinase kinase 5 | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | mitogen activated protein kinase kinase kinase | 0.0249 | 1 | 0.5 |
| Schistosoma mansoni | protein kinase | 0.0249 | 1 | 0.5 |
| Trypanosoma cruzi | STE/STE11 serine/threonine-protein kinase, putative | 0.0075 | 0.0021 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0249 | 0.9979 | 1 |
| Trypanosoma cruzi | STE/STE11 serine/threonine-protein kinase, putative | 0.0075 | 0.0021 | 0.5 |
| Schistosoma mansoni | protein kinase | 0.0249 | 1 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase kinase kinase | 0.0249 | 1 | 0.5 |
| Loa Loa (eye worm) | STE/STE11/ASK protein kinase | 0.0075 | 0.0021 | 0.0021 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 122 nM | BindingDB_Patents: Homogeneous Time-Resolved Fluorescence Assay. The inhibitory properties of compounds to ASK1 may be determined using a white 384-well-plate format under the following reaction conditions: 25 nM ASK1, 1 uM CisBio STK S3-biotion peptide, 100 uM ATP, and 1%-2% DMSO in kinase assay buffer of 50 mM HEPES, pH 7.3, 10 mM NaCl, 10 mM MgCl2, 0.01% Brij35, 0.2 mM EDTA, and 1 mM DTT. Reaction product is determined quantitatively by HTRF after the addition of detection reagent SA-XL665 and STK-antibody-cryptate.The assay reaction may be initiated as follows: 2 ul of the mixture of 3 uM CisBio STK S3-biotion peptide and 300 uM ATP with 2 ul of test compound (2 fold serial dilutions for 11 data points for each inhibitor) containing 3%-6% DMSO are added to each well of the plate, followed by the addition of 2 uL of 75 nM ASK1 to initiate the reaction (final enzyme concentration was 25 nM for ASK1). The reaction mixture may then be incubated at room temperature for 1 hour, and quenched and developed. | 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
No external resources registered for this compound
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.