Detailed information for compound 173349
Basic information
Technical information
- Name: Unnamed compound
- MW: 413.94 | Formula: C23H28ClN3O2
-
H donors: 0
H acceptors: 1
LogP: 3.72
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc(cc1CN1CCN(CC1)CC(=O)N1[C@H](C)Cc2c1cccc2)Cl
- InChi: 1S/C23H28ClN3O2/c1-17-13-18-5-3-4-6-21(18)27(17)23(28)16-26-11-9-25(10-12-26)15-19-14-20(24)7-8-22(19)29-2/h3-8,14,17H,9-13,15-16H2,1-2H3/t17-/m1/s1
- InChiKey: DRZUXCQSFDLIBG-QGZVFWFLSA-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 | dopamine receptor D4 | Starlite/ChEMBL | References |
| Homo sapiens | dopamine receptor D2 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Schistosoma mansoni | serine/threonine protein kinase | 0.0099 | 0.0229 | 0.0229 |
| Plasmodium vivax | serine/threonine-protein kinase Nek1, putative | 0.1919 | 1 | 0.5 |
| Trypanosoma brucei | Serine/threonine-protein kinase NEK11, putative | 0.1919 | 1 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0099 | 0.0229 | 0.0235 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.1919 | 1 | 1 |
| Trypanosoma cruzi | NIMA-related kinase, putative | 0.1919 | 1 | 1 |
| Mycobacterium tuberculosis | Possible penicillin-binding protein | 0.0225 | 0.0906 | 0.5 |
| Brugia malayi | MAP kinase sur-1 | 0.0099 | 0.0229 | 1 |
| Plasmodium falciparum | NIMA related kinase 4 | 0.1919 | 1 | 0.5 |
| Echinococcus multilocularis | serine:threonine protein kinase Nek1 | 0.187 | 0.9736 | 1 |
| Trypanosoma cruzi | Serine/threonine-protein kinase NEK11, putative | 0.1919 | 1 | 1 |
| Trypanosoma cruzi | Serine/threonine-protein kinase NEK16, putative | 0.1919 | 1 | 1 |
| Toxoplasma gondii | NEK kinase | 0.1919 | 1 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0099 | 0.0229 | 0.0235 |
| Trypanosoma cruzi | Serine/threonine-protein kinase NEK11, putative | 0.1919 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.1919 | 1 | 1 |
| Plasmodium vivax | serine/threonine-protein kinase NEK4, putative | 0.1919 | 1 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.1919 | 1 | 1 |
| Toxoplasma gondii | NEK kinase | 0.1919 | 1 | 1 |
| Toxoplasma gondii | NEK kinase | 0.1919 | 1 | 1 |
| Trypanosoma brucei | NIMA-related protein kinase | 0.1919 | 1 | 1 |
| Trichomonas vaginalis | STE family protein kinase | 0.1919 | 1 | 1 |
| Echinococcus granulosus | tumor protein p63 | 0.033 | 0.1472 | 0.1512 |
| Trypanosoma brucei | Serine/threonine-protein kinase NEK16, putative | 0.1919 | 1 | 1 |
| Trypanosoma cruzi | protein kinase, putative | 0.187 | 0.9736 | 0.9729 |
| Giardia lamblia | Kinase, NEK | 0.1919 | 1 | 1 |
| Leishmania major | serine/threonine-protein kinase, putative | 0.1919 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0099 | 0.0229 | 1 |
| Leishmania major | protein kinase, putative,serine/threonine-protein kinase Nek1, putative | 0.1919 | 1 | 1 |
| Echinococcus granulosus | serine:threonine protein kinase Nek1 | 0.187 | 0.9736 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.1919 | 1 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0099 | 0.0229 | 0.0235 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0099 | 0.0229 | 0.0235 |
| Leishmania major | protein kinase, putative | 0.1919 | 1 | 1 |
| Echinococcus multilocularis | tumor protein p63 | 0.033 | 0.1472 | 0.1512 |
| Echinococcus multilocularis | atpase aaa+ type core atpase aaa type core | 0.0716 | 0.3542 | 0.3638 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.1919 | 1 | 1 |
| Plasmodium falciparum | NIMA related kinase 2 | 0.1919 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 5 nM | Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand | ChEMBL. | 12372513 |
| Ki (binding) | = 28 nM | Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand | ChEMBL. | 12372513 |
| Ki (binding) | = 5 uM | Binding affinity towards Dopamine type 4 receptor was determined by competitive displacement assays using [3H]-YM 09151 as the competitive ligand | ChEMBL. | 12372513 |
| Ki (binding) | = 28 uM | Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand | ChEMBL. | 12372513 |
| Ki (binding) | = 980 uM | Binding affinity towards Alpha-1 adrenergic receptor was determined by competitive displacement assays using rat brain homogenate with [3H]-prazosin as the competitive ligand | ChEMBL. | 12372513 |
| Ki (binding) | = 980 uM | Binding affinity towards Alpha-1 adrenergic receptor was determined by competitive displacement assays using rat brain homogenate with [3H]-prazosin as the competitive ligand | ChEMBL. | 12372513 |
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: CHEMBL104751
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.