Detailed information for compound 210335
Basic information
Technical information
- TDR Targets ID: 210335
- Name: 5-[[benzyl(methyl)amino]methyl]-6-[2-(6-morph olin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-ami ne
- MW: 414.503 | Formula: C24H26N6O
-
H donors: 1
H acceptors: 3
LogP: 2.25
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN(Cc1c(ncnc1N)C#Cc1ccc(nc1)N1CCOCC1)Cc1ccccc1
- InChi: 1S/C24H26N6O/c1-29(16-20-5-3-2-4-6-20)17-21-22(27-18-28-24(21)25)9-7-19-8-10-23(26-15-19)30-11-13-31-14-12-30/h2-6,8,10,15,18H,11-14,16-17H2,1H3,(H2,25,27,28)
- InChiKey: RMJMASZPTKMXOJ-UHFFFAOYSA-N
Network
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Synonyms
- 5-[[benzyl(methyl)amino]methyl]-6-[2-(6-morpholino-3-pyridyl)ethynyl]pyrimidin-4-amine
- 5-[[benzyl(methyl)amino]methyl]-6-[2-(6-morpholino-3-pyridyl)ethynyl]-4-pyrimidinamine
- 5-[[methyl(phenylmethyl)amino]methyl]-6-[2-(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine
- [4-amino-6-[2-(6-morpholino-3-pyridyl)ethynyl]pyrimidin-5-yl]methyl-benzyl-methyl-amine
- 5-[(methyl-(phenylmethyl)amino)methyl]-6-[2-(6-morpholin-4-ylpyridin-3-yl)ethynyl]pyrimidin-4-amine
- 5-[(methyl-(phenylmethyl)amino)methyl]-6-[2-(6-morpholino-3-pyridyl)ethynyl]pyrimidin-4-amine
- 5-[(methyl-(phenylmethyl)amino)methyl]-6-[2-(6-morpholino-3-pyridyl)ethynyl]-4-pyrimidinamine
- [4-amino-6-[2-(6-morpholino-3-pyridyl)ethynyl]pyrimidin-5-yl]methyl-(benzyl)-methyl-amine
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Adenosine kinase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Schistosoma mansoni | ribokinase | Adenosine kinase | 361 aa | 289 aa | 23.2 % |
| Leishmania mexicana | adenosine kinase-like protein | Adenosine kinase | 361 aa | 344 aa | 36.6 % |
| Candida albicans | similar to Ribokinase | Adenosine kinase | 361 aa | 309 aa | 20.7 % |
| Leishmania donovani | adenosine kinase-like protein | Adenosine kinase | 361 aa | 351 aa | 37.6 % |
| Leishmania braziliensis | adenosine kinase-like protein | Adenosine kinase | 361 aa | 351 aa | 37.6 % |
| Leishmania infantum | adenosine kinase-like protein | Adenosine kinase | 361 aa | 351 aa | 37.6 % |
| Leishmania major | adenosine kinase-like protein | Adenosine kinase | 361 aa | 351 aa | 36.8 % |
| Candida albicans | similar to Ribokinase | Adenosine kinase | 361 aa | 303 aa | 21.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | adenosine kinase, putative | 0.0105 | 0.0241 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0222 | 0.1042 | 0.1069 |
| Schistosoma mansoni | adenosine kinase | 0.0105 | 0.0241 | 0.4301 |
| Loa Loa (eye worm) | hypothetical protein | 0.0105 | 0.0241 | 0.0247 |
| Echinococcus granulosus | adenosine kinase | 0.0105 | 0.0241 | 0.0513 |
| Schistosoma mansoni | adenosine kinase | 0.0105 | 0.0241 | 0.4301 |
| Brugia malayi | nuclear hormone receptor | 0.1487 | 0.9748 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1454 | 0.9524 | 0.977 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0222 | 0.1042 | 0.1069 |
| Brugia malayi | Adenosine kinase-like | 0.0105 | 0.0241 | 0.0247 |
| Trypanosoma brucei | adenosine kinase, putative | 0.0105 | 0.0241 | 0.5 |
| Toxoplasma gondii | kinase, pfkB family protein | 0.0105 | 0.0241 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0903 | 0.5733 | 0.5881 |
| Schistosoma mansoni | hypothetical protein | 0.0151 | 0.056 | 1 |
| Echinococcus multilocularis | adenosine kinase | 0.0105 | 0.0241 | 0.0513 |
| Trypanosoma cruzi | adenosine kinase, putative | 0.0105 | 0.0241 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0151 | 0.056 | 0.0574 |
| Trypanosoma cruzi | adenosine kinase, putative | 0.0105 | 0.0241 | 0.5 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0752 | 0.4691 | 1 |
| Trypanosoma brucei | adenosine kinase, putative | 0.0105 | 0.0241 | 0.5 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.1487 | 0.9748 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0151 | 0.056 | 0.0574 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0752 | 0.4691 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0903 | 0.5733 | 0.5881 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | = 5 uM kg-1 | Antihyperalgesic effect in the carrageenan induced thermal hyperalgesia model | ChEMBL. | 12166937 |
| IC50 (binding) | = 2 nM | Evaluated in vitro for inhibitory activity against Adenosine kinase (AK) | ChEMBL. | 12166937 |
| IC50 (binding) | = 2 nM | Evaluated in vitro for inhibitory activity against Adenosine kinase (AK) | ChEMBL. | 12166937 |
| IC50 (functional) | = 118 nM | Evaluated in vitro for the inhibition of Adenosine (ADO) phosphorylation in intact IMR-32 human neuroblastoma cells. | ChEMBL. | 12166937 |
| IC50 (functional) | = 118 nM | Evaluated in vitro for the inhibition of Adenosine (ADO) phosphorylation in intact IMR-32 human neuroblastoma cells. | ChEMBL. | 12166937 |
| NA (functional) | 0 | Nociceptive paw flinching in rats assessed 30 min following an intraplantar injection of 5% formalin into the right hindpaw.; NA=not active microM/Kg | ChEMBL. | 12166937 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 12166937 |
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: CHEMBL121623
- PubChem: 10341735
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.