Detailed information for compound 1525524
Basic information
Technical information
- Name: Unnamed compound
- MW: 409.483 | Formula: C25H23N5O
-
H donors: 3
H acceptors: 3
LogP: 2.81
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1NCC2(c3c1cc([nH]3)c1ccnc(n1)c1ccc3c(c1)cccc3)CCNCC2
- InChi: 1S/C25H23N5O/c31-24-19-14-21(29-22(19)25(15-28-24)8-11-26-12-9-25)20-7-10-27-23(30-20)18-6-5-16-3-1-2-4-17(16)13-18/h1-7,10,13-14,26,29H,8-9,11-12,15H2,(H,28,31)
- InChiKey: YZAILENMJOUFMG-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | mitogen-activated protein kinase-activated protein kinase 2 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | MAP kinase activated protein kinase 2 | Get druggable targets OG5_131483 | All targets in OG5_131483 |
| Loa Loa (eye worm) | camk/mapkapk/mapkapk protein kinase | Get druggable targets OG5_131483 | All targets in OG5_131483 |
| Schistosoma mansoni | serine/threonine protein kinase | Get druggable targets OG5_131483 | All targets in OG5_131483 |
| Brugia malayi | map kinase activated protein kinase protein 2 | Get druggable targets OG5_131483 | All targets in OG5_131483 |
| Schistosoma japonicum | ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative | Get druggable targets OG5_131483 | All targets in OG5_131483 |
| Echinococcus granulosus | MAP kinase activated protein kinase 2 | Get druggable targets OG5_131483 | All targets in OG5_131483 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase-activated protein kinase 2 | 370 aa | 303 aa | 26.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | serine/threonine protein kinase | 0.0217 | 0.5 | 0.5 |
| Echinococcus granulosus | MAP kinase activated protein kinase 2 | 0.0217 | 0.5 | 0.5 |
| Echinococcus multilocularis | MAP kinase activated protein kinase 2 | 0.0217 | 0.5 | 0.5 |
| Loa Loa (eye worm) | camk/mapkapk/mapkapk protein kinase | 0.0217 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 5.1 nM | Inhibition of MK2 pretreated for 30 mins before fluorescein labeled substrate peptide addition measured after 2 hrs by IMAP assay | ChEMBL. | 21565498 |
| EC50 (functional) | = 3.6 uM | Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced TNFalpha production pretreated 30 mins before LPS challenge measured after 4 hrs | ChEMBL. | 21565498 |
| Inhibition (binding) | >= 80 % | Inhibition of PIM1 at 1 uM | ChEMBL. | 21565498 |
| Inhibition (binding) | >= 80 % | Inhibition of PIM3 at 1 uM | ChEMBL. | 21565498 |
| Inhibition (binding) | >= 80 % | Inhibition of CHK2 at 1 uM | ChEMBL. | 21565498 |
| Inhibition (binding) | >= 80 % | Inhibition of DRAK1 at 1 uM | ChEMBL. | 21565498 |
| Inhibition (binding) | >= 80 % | Inhibition of ERK1 at 1 uM | ChEMBL. | 21565498 |
| Inhibition (binding) | >= 80 % | Inhibition of ERK2 at 1 uM | ChEMBL. | 21565498 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 21565498 |
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: CHEMBL1779359
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.