Detailed information for compound 68539
Basic information
Technical information
- Name: Unnamed compound
- MW: 495.619 | Formula: C29H33N7O
-
H donors: 1
H acceptors: 4
LogP: 3.93
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN1CCN(CC1)[C@@H]1CC[C@H](CC1)n1nc(c2c1ncnc2N)c1ccc(cc1)C(=O)c1ccccc1
- InChi: 1S/C29H33N7O/c1-34-15-17-35(18-16-34)23-11-13-24(14-12-23)36-29-25(28(30)31-19-32-29)26(33-36)20-7-9-22(10-8-20)27(37)21-5-3-2-4-6-21/h2-10,19,23-24H,11-18H2,1H3,(H2,30,31,32)/t23-,24-
- InChiKey: DDJRBTANSYPPCR-RQNOJGIXSA-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 | SRC proto-oncogene, non-receptor tyrosine kinase | Starlite/ChEMBL | References |
| Homo sapiens | TEK tyrosine kinase, endothelial | Starlite/ChEMBL | References |
| Homo sapiens | LCK proto-oncogene, Src family tyrosine kinase | Starlite/ChEMBL | 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 multilocularis | tyrosine protein kinase Abl | 0.0022 | 0.0981 | 0.0981 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0057 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0057 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0057 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn tyrosine protein kinase blk | 0.0057 | 1 | 1 |
| Echinococcus multilocularis | c src tyrosine kinase | 0.0022 | 0.0981 | 0.0981 |
| Trypanosoma brucei | ubiquitin-protein ligase, putative | 0.004 | 0.557 | 0.5 |
| Echinococcus multilocularis | tyrosine protein kinase Btk29A | 0.0022 | 0.0981 | 0.0981 |
| Echinococcus multilocularis | tyrosine protein kinase Src42A | 0.0044 | 0.6749 | 0.6749 |
| Schistosoma mansoni | tyrosine kinase | 0.0022 | 0.0981 | 0.0981 |
| Echinococcus granulosus | tyrosine protein kinase Btk29A | 0.0022 | 0.0981 | 0.0981 |
| Echinococcus multilocularis | tyrosine protein kinase Src64B | 0.0057 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Blk | 0.0048 | 0.7729 | 0.7729 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.004 | 0.557 | 0.557 |
| Echinococcus granulosus | proto oncogene tyrosine protein kinase LCK | 0.0057 | 1 | 1 |
| Schistosoma mansoni | proto-oncogene tyrosine-protein kinase src | 0.0022 | 0.0981 | 0.0981 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0048 | 0.7729 | 0.7729 |
| Loa Loa (eye worm) | ubiquitin conjugating enzyme protein 13 | 0.004 | 0.557 | 0.557 |
| Echinococcus granulosus | ubiquitin conjugating enzyme E2 N | 0.004 | 0.557 | 0.557 |
| Schistosoma mansoni | ubiquitin conjugating enzyme 13 | 0.004 | 0.557 | 0.557 |
| Plasmodium falciparum | ubiquitin-conjugating enzyme E2 N, putative | 0.004 | 0.557 | 0.5 |
| Echinococcus granulosus | 3'partial|tyrosine protein kinase Fgr | 0.0057 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src42A | 0.0044 | 0.6749 | 0.6749 |
| Loa Loa (eye worm) | TK protein kinase | 0.0048 | 0.7729 | 0.7729 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0057 | 1 | 1 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.004 | 0.557 | 0.5 |
| Plasmodium vivax | ubiquitin-conjugating enzyme E2 N, putative | 0.004 | 0.557 | 0.5 |
| Echinococcus granulosus | tyrosine protein kinase Src64B | 0.0057 | 1 | 1 |
| Loa Loa (eye worm) | SRC-1 | 0.0057 | 1 | 1 |
| Entamoeba histolytica | ubiquitin-conjugating enzyme family protein | 0.004 | 0.557 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0022 | 0.0981 | 0.0981 |
| Echinococcus multilocularis | tyrosine protein kinase HCK | 0.0039 | 0.5401 | 0.5401 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.004 | 0.557 | 0.5 |
| Schistosoma mansoni | tyrosine kinase | 0.0057 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src42A | 0.0057 | 1 | 1 |
| Toxoplasma gondii | ubiquitin-conjugating enzyme subfamily protein | 0.004 | 0.557 | 0.5 |
| Echinococcus multilocularis | proto oncogene tyrosine protein kinase LCK | 0.0057 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Lyn | 0.0057 | 1 | 1 |
| Brugia malayi | Ubiquitin conjugating enzyme protein 13 | 0.004 | 0.557 | 0.557 |
| Echinococcus granulosus | tyrosine protein kinase HCK | 0.0039 | 0.5401 | 0.5401 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0057 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0057 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Blk | 0.0048 | 0.7729 | 0.7729 |
| Echinococcus granulosus | tyrosine protein kinase Src42A | 0.0057 | 1 | 1 |
| Brugia malayi | protein-tyrosine kinase | 0.0048 | 0.7729 | 0.7729 |
| Leishmania major | ubiquitin-conjugating enzyme e2, putative | 0.004 | 0.557 | 0.5 |
| Loa Loa (eye worm) | TK protein kinase | 0.0039 | 0.5401 | 0.5401 |
| Brugia malayi | ubiquitin conjugating enzyme protein 13 | 0.004 | 0.557 | 0.557 |
| Echinococcus granulosus | tyrosine kinase | 0.0048 | 0.7729 | 0.7729 |
| Trichomonas vaginalis | ubiquitin-conjugating enzyme E2, putative | 0.004 | 0.557 | 0.5 |
| Trypanosoma cruzi | ubiquitin-conjugating enzyme E2, putative | 0.004 | 0.557 | 0.5 |
| Echinococcus granulosus | tyrosine kinase|tyrosine protein kinase Fyn | 0.0048 | 0.7729 | 0.7729 |
| Echinococcus multilocularis | tyrosine protein kinase Srms | 0.0048 | 0.7729 | 0.7729 |
| Echinococcus multilocularis | ubiquitin conjugating enzyme E2 N | 0.004 | 0.557 | 0.557 |
| Brugia malayi | Tyrosine-protein kinase abl-1 | 0.0022 | 0.0981 | 0.0981 |
| Schistosoma mansoni | tyrosine kinase | 0.0057 | 1 | 1 |
| Echinococcus granulosus | c src tyrosine kinase | 0.0022 | 0.0981 | 0.0981 |
| Echinococcus multilocularis | tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase | 0.0057 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fgr | 0.0057 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.11 uM | Inhibition of human lck kinase. | ChEMBL. | 12039591 |
| IC50 (binding) | = 0.11 uM | Inhibition of human lck kinase. | ChEMBL. | 12039591 |
| IC50 (binding) | = 0.427 uM | Inhibition of human src kinase. | ChEMBL. | 12039591 |
| IC50 (binding) | = 0.427 uM | Inhibition of human src kinase. | ChEMBL. | 12039591 |
| IC50 (binding) | = 5.73 uM | Inhibition of human tie-2 kinase. | ChEMBL. | 12039591 |
| IC50 (binding) | = 5.73 uM | Inhibition of human tie-2 kinase. | ChEMBL. | 12039591 |
| IC50 (binding) | > 50 uM | Inhibition of human VEGF-receptor 2 (kdr) kinase. | ChEMBL. | 12039591 |
| IC50 (binding) | > 50 uM | Inhibition of human VEGF-receptor 2 (kdr) kinase. | ChEMBL. | 12039591 |
| Ratio (binding) | = 52 | Ratio of inhibition of human tie-2 and human lck kinase | ChEMBL. | 12039591 |
| Ratio (binding) | > 450 | Ratio of inhibition of human VEGF-receptor 2 (kdr) and human lck kinase | ChEMBL. | 12039591 |
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: CHEMBL45693
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.