Detailed information for compound 1996471
Basic information
Technical information
- Name: Unnamed compound
- MW: 360.409 | Formula: C21H20N4O2
-
H donors: 1
H acceptors: 3
LogP: 3.62
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCN(C(=O)c1cccnc1Oc1ccc(cc1)Nc1ccccn1)C
- InChi: 1S/C21H20N4O2/c1-3-15-25(2)21(26)18-7-6-14-23-20(18)27-17-11-9-16(10-12-17)24-19-8-4-5-13-22-19/h3-14H,1,15H2,2H3,(H,22,24)
- InChiKey: HEEDHQUPRLQPHP-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 |
|---|---|---|---|
| Rattus norvegicus | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Brugia malayi | Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative | Get druggable targets OG5_135363 | All targets in OG5_135363 |
| Echinococcus multilocularis | cAMP and cAMP inhibited cGMP 3',5' cyclic | Get druggable targets OG5_135363 | All targets in OG5_135363 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_135363 | All targets in OG5_135363 |
| Echinococcus granulosus | cAMP and cAMP inhibited cGMP 3'5' cyclic | Get druggable targets OG5_135363 | All targets in OG5_135363 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_135363 | All targets in OG5_135363 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 2220 nM | BindingDB_Patents: Enzyme Inhibition Assay. An IMAP TR-FRET assay was used to analyze the enzyme activity (Molecular Devices Corp., Sunnyvale Calif.). 5 µL of serial diluted PDE10A (BPS Bioscience, San Diego, Calif.) or tissue homogenate was incubated with equal volumes of diluted fluorescein labeled cAMP or cGMP for 60 min in 384-well polystyrene assay plates (Corning, Corning, N.Y.) at room temperature. After incubation, the reaction was stopped by adding 60 µL of diluted binding reagents and was incubated for 3 hours to overnight at room temperature. The plates were read on an Envision (Perkin Elmer, Waltham, Mass.) for time resolved fluorescence resonance energy transfer. | 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: CHEMBL3665233
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.