Detailed information for compound 1679658
Basic information
Technical information
- Name: Unnamed compound
- MW: 451.52 | Formula: C27H25N5O2
-
H donors: 3
H acceptors: 4
LogP: 2.1
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: O=C([C@@H](NC1(CC1)c1ccccn1)Cc1ccccc1)Nc1cc(c[nH]c1=O)c1ccncc1
- InChi: 1S/C27H25N5O2/c33-25-22(17-21(18-30-25)20-9-14-28-15-10-20)31-26(34)23(16-19-6-2-1-3-7-19)32-27(11-12-27)24-8-4-5-13-29-24/h1-10,13-15,17-18,23,32H,11-12,16H2,(H,30,33)(H,31,34)/t23-/m0/s1
- InChiKey: QQQMLGGCBKAPKW-QHCPKHFHSA-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 |
|---|---|---|---|
| Mus musculus | G protein-coupled receptor 142 | Starlite/ChEMBL | References |
| Homo sapiens | G protein-coupled receptor 142 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus granulosus | gpcr rhodopsin superfamily | Get druggable targets OG5_146885 | All targets in OG5_146885 |
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 | Pyruvate dehydrogenase (lipoamide) kinase | 0.2969 | 1 | 0.5 |
| Leishmania major | developmentally regulated phosphoprotein-like protein | 0.2969 | 1 | 0.5 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.2969 | 1 | 1 |
| Toxoplasma gondii | ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein | 0.1203 | 0 | 0.5 |
| Trypanosoma cruzi | developmentally regulated phosphoprotein, putative | 0.2969 | 1 | 0.5 |
| Echinococcus granulosus | Pyruvate dehydrogenase lipoamide kinase | 0.2969 | 1 | 1 |
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.2969 | 1 | 0.5 |
| Trypanosoma brucei | developmentally regulated phosphoprotein | 0.2969 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.2969 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 98 % | Antidiabetic activity in B6D2F1 Harlan mouse assessed as increase in serum insulin level at 30 mg/kg, sc administered 15 mins prior glucose challenge measured 7.5 mins post glucose challenge by ELISA | ChEMBL. | 22926069 |
| EC50 (functional) | = 1.8 nM | Agonist activity at mouse GPR142 expressed in HEK293 cells by inositol phosphate accumulation assay | ChEMBL. | 22926069 |
| EC50 (functional) | = 0.054 uM | Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation after 1 hr by scintillation counting | ChEMBL. | 22926069 |
| EC50 (functional) | = 0.85 uM | Antidiabetic activity in sc dosed B6D2F1 Harlan mouse assessed as decrease in blood glucose level administered 15 mins prior glucose challenge measured 7.5 mins post glucose challenge by glucometer analysis | ChEMBL. | 22926069 |
| Emax (functional) | = 81 % | Agonist activity at mouse GPR142 expressed in HEK293 cells by inositol phosphate accumulation assay relative to control | ChEMBL. | 22926069 |
| Emax (functional) | = 127 % | Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation at 10 uM after 1 hr by scintillation counting | ChEMBL. | 22926069 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Mus musculus | ChEMBL23 | 22926069 |
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: CHEMBL2164850
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.