Detailed information for compound 174410
Basic information
Technical information
- Name: Unnamed compound
- MW: 418.359 | Formula: C22H25Cl2N3O
-
H donors: 0
H acceptors: 1
LogP: 4.38
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: C[C@@H]1Cc2c(N1C(=O)CN1CCN(CC1)Cc1ccc(c(c1)Cl)Cl)cccc2
- InChi: 1S/C22H25Cl2N3O/c1-16-12-18-4-2-3-5-21(18)27(16)22(28)15-26-10-8-25(9-11-26)14-17-6-7-19(23)20(24)13-17/h2-7,13,16H,8-12,14-15H2,1H3/t16-/m1/s1
- InChiKey: WVYXCJHHNDTVPH-MRXNPFEDSA-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 D2 | Starlite/ChEMBL | References |
| Homo sapiens | dopamine receptor D4 | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | tyrosine protein kinase Lyn | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase ABL1 | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Entamoeba histolytica | SH2-protein kinase domain containing protein | 0.0775 | 1 | 1 |
| Onchocerca volvulus | 0.0775 | 1 | 1 | |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase|tyrosine protein kinase Fyn | 0.0775 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0775 | 1 | 1 |
| Schistosoma mansoni | proto-oncogene tyrosine-protein kinase src | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0775 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine kinase | 0.0775 | 1 | 1 |
| Onchocerca volvulus | 0.0775 | 1 | 1 | |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0775 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0775 | 1 | 1 |
| Brugia malayi | SRC-1 | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase shark | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | SRC-1 | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK protein kinase | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | c src tyrosine kinase | 0.0775 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0775 | 1 | 1 |
| Echinococcus granulosus | proto oncogene tyrosine protein kinase LCK | 0.0775 | 1 | 1 |
| Brugia malayi | SH2 domain containing protein | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine kinase | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Onchocerca volvulus | 0.0775 | 1 | 1 | |
| Echinococcus granulosus | c src tyrosine kinase | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn tyrosine protein kinase blk | 0.0775 | 1 | 1 |
| Entamoeba histolytica | SH2 domain containing protein | 0.0487 | 0.393 | 0.393 |
| Entamoeba histolytica | protein kinase, putative | 0.0487 | 0.393 | 0.393 |
| Brugia malayi | protein-tyrosine kinase | 0.0775 | 1 | 1 |
| Echinococcus granulosus | 3'partial|tyrosine protein kinase Fgr | 0.0775 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase shark | 0.0775 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK/ABL protein kinase | 0.0775 | 1 | 1 |
| Onchocerca volvulus | 0.0775 | 1 | 1 | |
| Echinococcus multilocularis | tyrosine protein kinase Fgr | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fps85D | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src64B | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Btk29A | 0.0775 | 1 | 1 |
| Entamoeba histolytica | SH2-protein kinase domain containing protein | 0.0487 | 0.393 | 0.393 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src42A | 0.0775 | 1 | 1 |
| Onchocerca volvulus | 0.0775 | 1 | 1 | |
| Schistosoma mansoni | tyrosine kinase | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Src42A | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | TK/FER protein kinase | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Srms | 0.0775 | 1 | 1 |
| Onchocerca volvulus | 0.0775 | 1 | 1 | |
| Echinococcus granulosus | tyrosine protein kinase Srms | 0.0775 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fps85D | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Blk | 0.0775 | 1 | 1 |
| Brugia malayi | Tyrosine-protein kinase abl-1 | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Src64B | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Blk | 0.0775 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Fyn | 0.0775 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase Abl | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Btk29A | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase ABL1 | 0.0775 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0775 | 1 | 1 |
| Brugia malayi | SH2 domain containing protein | 0.0775 | 1 | 1 |
| Echinococcus granulosus | tyrosine protein kinase Fyn | 0.0775 | 1 | 1 |
| Schistosoma mansoni | tyrosine kinase | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase | 0.0775 | 1 | 1 |
| Echinococcus multilocularis | proto oncogene tyrosine protein kinase LCK | 0.0775 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ki (binding) | = 43 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) | = 43 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) | = 43 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) | = 43 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) | = 305 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) | = 305 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: CHEMBL104678
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.