Detailed information for compound 1820700
Basic information
Technical information
- Name: Unnamed compound
- MW: 453.532 | Formula: C28H27N3O3
-
H donors: 1
H acceptors: 3
LogP: 4.51
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(CNC(=O)c2cc(cnc2c2cccnc2)c2cc(C)cc(c2)C)ccc1OC
- InChi: 1S/C28H27N3O3/c1-18-10-19(2)12-22(11-18)23-14-24(27(30-17-23)21-6-5-9-29-16-21)28(32)31-15-20-7-8-25(33-3)26(13-20)34-4/h5-14,16-17H,15H2,1-4H3,(H,31,32)
- InChiKey: YQNOMGKXEKEYIB-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 | hypocretin (orexin) receptor 1 | Starlite/ChEMBL | References |
| Homo sapiens | hypocretin (orexin) receptor 2 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | ko:K04209 neuropeptide Y receptor, invertebrate, putative | Get druggable targets OG5_127863 | All targets in OG5_127863 |
| Echinococcus granulosus | neuropeptide receptor | Get druggable targets OG5_127863 | All targets in OG5_127863 |
| Echinococcus multilocularis | neuropeptide receptor | Get druggable targets OG5_127863 | All targets in OG5_127863 |
| Schistosoma mansoni | neuropeptide receptor | Get druggable targets OG5_127863 | All targets in OG5_127863 |
| Echinococcus multilocularis | G protein coupled receptor 139 | Get druggable targets OG5_127863 | All targets in OG5_127863 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | sex peptide receptor | hypocretin (orexin) receptor 1 | 425 aa | 350 aa | 23.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0137 | 1 | 0.5 | |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Echinococcus granulosus | Peptidase S1 S6 chymotrypsin Hap | 0.0137 | 1 | 1 |
| Schistosoma mansoni | aminopeptidase PILS (M01 family) | 0.0137 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Onchocerca volvulus | 0.0137 | 1 | 0.5 | |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0137 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.0137 | 1 | 0.5 |
| Echinococcus granulosus | subfamily S1A unassigned peptidase S01 family | 0.0137 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0137 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Echinococcus multilocularis | transmembrane protease serine 3 | 0.0137 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0137 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0137 | 1 | 0.5 |
| Echinococcus multilocularis | Peptidase S1 S6, chymotrypsin Hap | 0.0137 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0137 | 1 | 1 |
| Onchocerca volvulus | 0.0137 | 1 | 0.5 | |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0137 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0137 | 1 | 1 |
| Onchocerca volvulus | 0.0137 | 1 | 0.5 | |
| Mycobacterium ulcerans | hypothetical protein | 0.0137 | 1 | 0.5 |
| Echinococcus granulosus | glycoprotein Antigen 5 | 0.0137 | 1 | 1 |
| Loa Loa (eye worm) | trypsin family protein | 0.0137 | 1 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0137 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0137 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0137 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0137 | 1 | 0.5 |
| Echinococcus granulosus | enteropeptidase | 0.0137 | 1 | 1 |
| Echinococcus multilocularis | subfamily S1A unassigned peptidase (S01 family) | 0.0137 | 1 | 1 |
| Echinococcus granulosus | transmembrane protease serine 3 | 0.0137 | 1 | 1 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0137 | 1 | 1 |
| Echinococcus multilocularis | glycoprotein Antigen 5 | 0.0137 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0137 | 1 | 1 |
| Echinococcus multilocularis | Mastin | 0.0137 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0137 | 1 | 0.5 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0137 | 1 | 0.5 |
| Brugia malayi | Chymotrypsin-like protease CTRL-1 precursor | 0.0137 | 1 | 0.5 |
| Brugia malayi | Trypsin family protein | 0.0137 | 1 | 0.5 |
| Onchocerca volvulus | 0.0137 | 1 | 0.5 | |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Brugia malayi | Trypsin family protein | 0.0137 | 1 | 0.5 |
| Onchocerca volvulus | 0.0137 | 1 | 0.5 | |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Schistosoma mansoni | cercarial elastase (S01 family) | 0.0137 | 1 | 1 |
| Echinococcus multilocularis | enteropeptidase | 0.0137 | 1 | 1 |
| Echinococcus granulosus | Mastin | 0.0137 | 1 | 1 |
| Brugia malayi | Trypsin-like protease protein 5 | 0.0137 | 1 | 0.5 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0137 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0137 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 0.7 nM | Displacement of [3H]SB-674042 from human orexin-2 receptor after 60 mins by scintillation counting analysis | ChEMBL. | 24215892 |
| Ki (binding) | = 462 nM | Displacement of [3H]SB-674042 from human orexin-1 receptor after 60 mins by scintillation counting analysis | ChEMBL. | 24215892 |
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: CHEMBL3099893
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.