Detailed information for compound 1923875
Basic information
Technical information
- Name: Unnamed compound
- MW: 510.59 | Formula: C28H30N8O2
-
H donors: 1
H acceptors: 5
LogP: 2.63
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: N#CCn1nc(c(c1)c1cc(NCCN2CCOCC2)nc(n1)c1cccnc1)c1cc(C)cc(c1)OC
- InChi: 1S/C28H30N8O2/c1-20-14-22(16-23(15-20)37-2)27-24(19-36(34-27)8-5-29)25-17-26(31-7-9-35-10-12-38-13-11-35)33-28(32-25)21-4-3-6-30-18-21/h3-4,6,14-19H,7-13H2,1-2H3,(H,31,32,33)
- InChiKey: BUFPQXRLSMHRJW-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 | ROS proto-oncogene 1, receptor tyrosine kinase | Starlite/ChEMBL | References |
| Homo sapiens | anaplastic lymphoma receptor tyrosine kinase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Brugia malayi | Protein kinase domain containing protein | Get druggable targets OG5_132231 | All targets in OG5_132231 |
| Echinococcus granulosus | tyrosine protein kinase | Get druggable targets OG5_135644 | All targets in OG5_135644 |
| Loa Loa (eye worm) | TK protein kinase | Get druggable targets OG5_135644 | All targets in OG5_135644 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_132231 | All targets in OG5_132231 |
| Brugia malayi | Protein kinase domain containing protein | Get druggable targets OG5_135644 | All targets in OG5_135644 |
| Loa Loa (eye worm) | TK/ALK protein kinase | Get druggable targets OG5_132231 | All targets in OG5_132231 |
| Echinococcus multilocularis | tyrosine protein kinase | Get druggable targets OG5_135644 | All targets in OG5_135644 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_135644 | All targets in OG5_135644 |
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 | tyrosine protein kinase | 0.0291 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0034 | 0 | 0.5 |
| Echinococcus multilocularis | tyrosine protein kinase | 0.0291 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0034 | 0 | 0.5 |
| Onchocerca volvulus | 0.004 | 0.0225 | 1 | |
| Brugia malayi | Protein kinase domain containing protein | 0.0287 | 0.9851 | 0.9851 |
| Loa Loa (eye worm) | TK protein kinase | 0.0291 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.025 | 0.8407 | 0.8407 |
| Loa Loa (eye worm) | TK/ALK protein kinase | 0.0287 | 0.9848 | 0.9848 |
| Loa Loa (eye worm) | hypothetical protein | 0.0288 | 0.9884 | 0.9884 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | Inhibition of c-Met (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay | ChEMBL. | 25461320 | |
| IC50 (binding) | = 0.148 uM | Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay | ChEMBL. | 25461320 |
| IC50 (binding) | = 10.2 uM | Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay | ChEMBL. | 25461320 |
| IC50 (binding) | = 57.6 uM | Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay | ChEMBL. | 25461320 |
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: CHEMBL3397287
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.