Detailed information for compound 1722756
Basic information
Technical information
- Name: Unnamed compound
- MW: 359.466 | Formula: C19H29N5O2
-
H donors: 0
H acceptors: 3
LogP: 3.34
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: Cn1c(=O)n(C)c(=O)c2c1nc1n2CCCCN1C1CCCCCCC1
- InChi: 1S/C19H29N5O2/c1-21-16-15(17(25)22(2)19(21)26)24-13-9-8-12-23(18(24)20-16)14-10-6-4-3-5-7-11-14/h14H,3-13H2,1-2H3
- InChiKey: OIWPHFNDHLZVBX-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 | Adenosine A2a receptor | Starlite/ChEMBL | References |
| Homo sapiens | adenosine A1 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Adenosine A1 receptor | Starlite/ChEMBL | References |
| Homo sapiens | adenosine A2a receptor | Starlite/ChEMBL | References |
| Homo sapiens | adenosine A2b receptor | Starlite/ChEMBL | References |
| Homo sapiens | adenosine A3 receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Entamoeba histolytica | hypothetical protein | 0.0073 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0073 | 0.5 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0073 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0073 | 0.5 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0073 | 0.5 | 0.5 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0073 | 0.5 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0073 | 0.5 | 0.5 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0073 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | Anticonvulsant activity in F1 albino mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures at 300 mg/kg, ip after 1 hr | ChEMBL. | 21664729 | |
| Activity (ADMET) | Neurotoxicity in F1 albino mouse assessed as minimal motor impairment at 100 mg/kg, ip after 0.5 hrs by rotorod test | ChEMBL. | 21664729 | |
| Activity (functional) | Anticonvulsant activity in F1 albino mouse assessed as protection against maximal electroshock-induced seizures at 300 mg/kg, ip after 1 hr | ChEMBL. | 21664729 | |
| Activity (ADMET) | Neurotoxicity in F1 albino mouse assessed as minimal motor impairment at 300 mg/kg, ip after 1 hr by rotorod test | ChEMBL. | 21664729 | |
| Activity (ADMET) | Neurotoxicity in F1 albino mouse assessed as minimal motor impairment at 300 mg/kg, ip after 0.25 hrs by rotorod test | ChEMBL. | 21664729 | |
| Activity (functional) | Anticonvulsant activity in F1 albino mouse assessed as protection against maximal electroshock-induced seizures at 300 mg/kg, ip after 0.25 hrs | ChEMBL. | 21664729 | |
| Activity (functional) | Anticonvulsant activity in F1 albino mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures at 300 mg/kg, ip after 0.5 hrs | ChEMBL. | 21664729 | |
| Activity (functional) | Anticonvulsant activity in F1 albino mouse assessed as protection against maximal electroshock-induced seizures at 300 mg/kg, ip after 0.5 hrs | ChEMBL. | 21664729 | |
| Activity (functional) | Anticonvulsant activity in F1 albino mouse assessed as protection against maximal electroshock-induced seizures at 300 mg/kg, ip after 4 hrs | ChEMBL. | 21664729 | |
| Activity (ADMET) | Toxicity in F1 albino mouse assessed as myoclonic jerks at 300 mg/kg, ip after 0.5 hrs | ChEMBL. | 21664729 | |
| Activity (ADMET) | Neurotoxicity in F1 albino mouse assessed as minimal motor impairment at 300 mg/kg, ip after 4 hrs by rotorod test | ChEMBL. | 21664729 | |
| Activity (functional) | Anticonvulsant activity in F1 albino mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures at 300 mg/kg, ip after 4 hrs | ChEMBL. | 21664729 | |
| Activity (functional) | Anticonvulsant activity in F1 albino mouse assessed as protection against subcutaneous pentylenetetrazole-induced seizures at 300 mg/kg, ip after 0.25 hrs | ChEMBL. | 21664729 | |
| Inhibition (binding) | = 0 % | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells at 10 uM | ChEMBL. | 21664729 |
| Inhibition (binding) | = 16 % | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane at 25 uM | ChEMBL. | 21664729 |
| Inhibition (binding) | = 29 % | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM | ChEMBL. | 21664729 |
| Ki (binding) | = 1.67 uM | Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expressed in CHO cells | ChEMBL. | 21664729 |
| Ki (binding) | = 2.4 uM | Displacement of [3H]MSX-2 from human recombinant adenosine A2A receptor expressed in CHO cells | ChEMBL. | 21664729 |
| Ki (binding) | = 6.86 uM | Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane | ChEMBL. | 21664729 |
| Ki (binding) | > 10 uM | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane | ChEMBL. | 21664729 |
| Ki (binding) | > 10 uM | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells | ChEMBL. | 21664729 |
| Ki (binding) | > 10 uM | Displacement of [3H]PSB-603 from human recombinant adenosine A2B receptor expressed in CHO cells | ChEMBL. | 21664729 |
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: CHEMBL2153603
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.