Detailed information for compound 1779093
Basic information
Technical information
- Name: Unnamed compound
- MW: 405.446 | Formula: C23H23N3O4
-
H donors: 2
H acceptors: 3
LogP: 3.68
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: CCOC(=O)n1ccc2c1cc(cc2)C(=O)Nc1cc(ccc1C)C(=O)NC1CC1
- InChi: 1S/C23H23N3O4/c1-3-30-23(29)26-11-10-15-6-7-17(13-20(15)26)22(28)25-19-12-16(5-4-14(19)2)21(27)24-18-8-9-18/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,24,27)(H,25,28)
- InChiKey: SNCXIBOVAVIFGA-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 |
|---|---|---|---|
| Homo sapiens | mitogen-activated protein kinase 14 | Starlite/ChEMBL | References |
| Homo sapiens | mitogen-activated protein kinase 11 | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 14 | 360 aa | 336 aa | 33.3 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 11 | 364 aa | 361 aa | 33.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | mitogen activated protein kinase 11 | 0.0304 | 1 | 1 |
| Trypanosoma brucei | mitogen-activated protein kinase 3, putative | 0.0304 | 1 | 1 |
| Brugia malayi | Immunoglobulin I-set domain containing protein | 0.0124 | 0.3844 | 0.0542 |
| Schistosoma mansoni | Neurotrimin precursor (hNT) | 0.0114 | 0.3491 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0011 | 0 | 0.5 |
| Echinococcus multilocularis | Immunoglobulin | 0.0114 | 0.3491 | 0.3491 |
| Echinococcus granulosus | neurotracting:lsamp:neurotrimin:obcam | 0.0114 | 0.3491 | 0.3491 |
| Echinococcus granulosus | twitchin | 0.0115 | 0.3529 | 0.3529 |
| Echinococcus multilocularis | mitogen activated protein kinase 14 | 0.0304 | 1 | 1 |
| Echinococcus granulosus | defective proboscis extension response | 0.0114 | 0.3491 | 0.3491 |
| Echinococcus granulosus | mitogen activated protein kinase 14 | 0.0304 | 1 | 1 |
| Plasmodium falciparum | protein kinase, putative | 0.0011 | 0 | 0.5 |
| Toxoplasma gondii | calcium dependent protein kinase CDPK8 | 0.0011 | 0 | 0.5 |
| Leishmania major | mitogen-activated protein kinase 3, putative,map kinase 3, putative | 0.0304 | 1 | 1 |
| Schistosoma mansoni | vesicular amine transporter | 0.0114 | 0.3491 | 1 |
| Schistosoma mansoni | cell adhesion molecule | 0.0114 | 0.3491 | 1 |
| Schistosoma mansoni | nephrin | 0.0114 | 0.3491 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase 11 | 0.0304 | 1 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0304 | 1 | 1 |
| Schistosoma mansoni | defective proboscis extension response (dpr)-related | 0.0114 | 0.3491 | 1 |
| Echinococcus granulosus | Immunoglobulin | 0.0114 | 0.3491 | 0.3491 |
| Echinococcus granulosus | roundabout 2 | 0.0114 | 0.3491 | 0.3491 |
| Echinococcus granulosus | neuroglian | 0.0114 | 0.3491 | 0.3491 |
| Echinococcus multilocularis | neuroglian | 0.0114 | 0.3491 | 0.3491 |
| Echinococcus multilocularis | Immunoglobulin | 0.0114 | 0.3491 | 0.3491 |
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0304 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 11 | 0.0304 | 1 | 1 |
| Echinococcus multilocularis | roundabout 2 | 0.0114 | 0.3491 | 0.3491 |
| Echinococcus multilocularis | basement membrane specific heparan sulfate | 0.0114 | 0.3491 | 0.3491 |
| Echinococcus multilocularis | mitogen activated protein kinase 14 | 0.0304 | 1 | 1 |
| Loa Loa (eye worm) | TK/KIN16 protein kinase | 0.0124 | 0.3844 | 0.0542 |
| Loa Loa (eye worm) | CMGC/MAPK/P38 protein kinase | 0.0304 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 23 nM | Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis | ChEMBL. | 23746475 |
| IC50 (binding) | = 7084 nM | Inhibition of human p38beta expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis | ChEMBL. | 23746475 |
| Inhibition (binding) | = 2.5 % | Inhibition of human p38alpha expressed in Escherichia coli at 1 uM relative to control | ChEMBL. | 23746475 |
| Inhibition (binding) | = 17.9 % | Inhibition of CK1-epsilon (unknown origin) at 1 uM relative to control | ChEMBL. | 23746475 |
| Inhibition (binding) | = 24.6 % | Inhibition of CK1-delta (unknown origin) at 1 uM relative to control | ChEMBL. | 23746475 |
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: CHEMBL2402005
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.