Detailed information for compound 1929779
Basic information
Technical information
- Name: Unnamed compound
- MW: 386.915 | Formula: C22H27ClN2O2
-
H donors: 1
H acceptors: 1
LogP: 4.09
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(N)c(cc1C(=O)CCC1CCN(CC1)Cc1ccccc1)Cl
- InChi: 1S/C22H27ClN2O2/c1-27-22-14-20(24)19(23)13-18(22)21(26)8-7-16-9-11-25(12-10-16)15-17-5-3-2-4-6-17/h2-6,13-14,16H,7-12,15,24H2,1H3
- InChiKey: LVVYCYIWSNRYGP-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 |
|---|---|---|---|
| Equus caballus | Cholinesterase | Starlite/ChEMBL | References |
| Homo sapiens | acetylcholinesterase (Yt blood group) | Starlite/ChEMBL | References |
| Cavia porcellus | Serotonin 4 (5-HT4) receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0164 | 0.5 | 0.5 |
| Schistosoma mansoni | family S9 non-peptidase homologue (S09 family) | 0.0164 | 0.5 | 0.5 |
| Loa Loa (eye worm) | acetylcholinesterase 1 | 0.0164 | 0.5 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0164 | 0.5 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0164 | 0.5 | 0.5 |
| Loa Loa (eye worm) | carboxylesterase | 0.0164 | 0.5 | 0.5 |
| Echinococcus granulosus | acetylcholinesterase | 0.0164 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0164 | 0.5 | 0.5 |
| Echinococcus granulosus | carboxylesterase 5A | 0.0164 | 0.5 | 0.5 |
| Echinococcus multilocularis | acetylcholinesterase | 0.0164 | 0.5 | 0.5 |
| Echinococcus multilocularis | carboxylesterase 5A | 0.0164 | 0.5 | 0.5 |
| Brugia malayi | Carboxylesterase family protein | 0.0164 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 65 % | Agonist activity at HA-tagged 5-HT4R (unknown origin) expressed in COS7 cells assessed as cAMP accumulation by HTRF assay | ChEMBL. | 25793650 |
| IC50 (binding) | = 8.5 nM | Inhibition of human erythrocyte AChE pre-incubated for 5 mins before acetylthiocholine iodide substrate by Ellman' method | ChEMBL. | 25793650 |
| IC50 (binding) | = 1835 nM | Inhibition of equine serum BuChE pre-incubated for 5 mins before butyrylthiocholine iodide substrate by Ellman' method | ChEMBL. | 25793650 |
| Inhibition (binding) | = 13 % | Inhibition of propidium iodide binding to peripheral anionic site of electric eel AChE at 10 uM incubated for 6 hrs by propidium competition assay | ChEMBL. | 25793650 |
| Inhibition (binding) | = 41 % | Displacement of [3H]GR113808 from human 5-HT4R at 10 nM by radioligand binding assay | ChEMBL. | 25793650 |
| Inhibition (binding) | = 100 % | Displacement of [3H]GR113808 from human 5-HT4R at 1 uM by radioligand binding assay | ChEMBL. | 25793650 |
| Ki (binding) | = 14.3 nM | Displacement of [3H]GR113808 from 5-HT4R in guinea pig brain membranes incubated for 30 mins by radioligand binding assay | ChEMBL. | 25793650 |
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: CHEMBL3417001
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.