Detailed information for compound 1969670
Basic information
Technical information
- Name: Unnamed compound
- MW: 445.517 | Formula: C24H27N7O2
-
H donors: 1
H acceptors: 4
LogP: 1.76
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cccc(c1)C#Cc1nn(c2c1c(N)ncn2)[C@H]1CCN(C1)C(=O)/C=C/CN(C)C
- InChi: 1S/C24H27N7O2/c1-29(2)12-5-8-21(32)30-13-11-18(15-30)31-24-22(23(25)26-16-27-24)20(28-31)10-9-17-6-4-7-19(14-17)33-3/h4-8,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27)/b8-5+/t18-/m0/s1
- InChiKey: PWQQNWWFSHSIST-MOTZXUDYSA-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 | fibroblast growth factor receptor 2 | 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 | cd109 antigen | 0.0036 | 0.1432 | 0.1436 |
| Schistosoma mansoni | macroglobulin/complement | 0.0039 | 0.1619 | 0.163 |
| Echinococcus multilocularis | basic fibroblast growth factor receptor 1 A | 0.016 | 0.9683 | 1 |
| Onchocerca volvulus | 0.0018 | 0.0217 | 0.0667 | |
| Echinococcus multilocularis | cd109 antigen | 0.0036 | 0.1432 | 0.1436 |
| Loa Loa (eye worm) | hypothetical protein | 0.0018 | 0.0217 | 0.0217 |
| Echinococcus multilocularis | alpha 2 macroglobulin | 0.0039 | 0.1619 | 0.163 |
| Echinococcus granulosus | basic fibroblast growth factor receptor 1 A | 0.016 | 0.9683 | 1 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0217 | 0.0217 |
| Loa Loa (eye worm) | TK protein kinase | 0.0165 | 1 | 1 |
| Loa Loa (eye worm) | A-macroglobulin complement component family protein | 0.0039 | 0.1619 | 0.1619 |
| Schistosoma mansoni | tyrosine kinase | 0.016 | 0.9683 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0015 | 0.0048 | 0.0048 |
| Brugia malayi | A-macroglobulin complement component family protein | 0.0039 | 0.1619 | 0.1619 |
| Onchocerca volvulus | 0.0015 | 0.0048 | 0.0148 | |
| Brugia malayi | Unc-6 protein precursor | 0.0015 | 0.0048 | 0.0048 |
| Echinococcus multilocularis | fibroblast growth factor receptor 4 | 0.016 | 0.9683 | 1 |
| Onchocerca volvulus | 0.0064 | 0.326 | 1 | |
| Schistosoma mansoni | hypothetical protein | 0.0036 | 0.1432 | 0.1436 |
| Echinococcus granulosus | fibroblast growth factor receptor 4 | 0.016 | 0.9683 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 190 nM | BindingDB_Patents: Inhibition Assay. When setting conditions for the measurement of the inhibitory effect of the compounds on FGFR2 kinase activity, FL-Peptide 22 (Caliper Life Sciences, Inc.) was used as a substrate. The purified recombinant human FGFR2 protein used in the test was purchased from Carna Biosciences, Inc. In the measurement of the inhibitory effect of the compounds, first, a test compound was gradually diluted with dimethylsulfoxide (DMSO) to a concentration that was 20 times higher than the final concentration. Next, the purified human FGFR2 protein, FL-Peptide 22 (final concentration: 1.5 .mu.M), magnesium chloride (final concentration: 5 mM), ATP (final concentration: 75 .mu.M), and the test compound DMSO solution (final concentration of DMSO: 5%) were added to a reaction buffer (15 mM Tris-HCl pH 7.5, 0.01% Tween-20, 2 mM DTT), and the mixture was incubated at 25.degree. C. for 120 minutes to perform a kinase reaction. EDTA (final concentration: 30 mM) diluted with a separation buffer. | 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: CHEMBL3701284
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.