Detailed information for compound 188642
Basic information
Technical information
- Name: Unnamed compound
- MW: 476.558 | Formula: C29H30F2N2O2
-
H donors: 1
H acceptors: 1
LogP: 5.65
Rotable bonds: 9
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)OC1CC2CCC(C1)N2CCNC(=O)c1ccccc1
- InChi: 1S/C29H30F2N2O2/c30-23-10-6-20(7-11-23)28(21-8-12-24(31)13-9-21)35-27-18-25-14-15-26(19-27)33(25)17-16-32-29(34)22-4-2-1-3-5-22/h1-13,25-28H,14-19H2,(H,32,34)
- InChiKey: CZMZTJBQMHRZQI-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 |
|---|---|---|---|
| Rattus norvegicus | Norepinephrine transporter | Starlite/ChEMBL | References |
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 3 | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin transporter | Starlite/ChEMBL | References |
| Rattus norvegicus | Muscarinic acetylcholine receptor M1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine transporter | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | mitogen activated protein kinase kinase kinase | 0.2999 | 0.9837 | 1 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0401 | 0.1119 | 0.1137 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0068 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.2999 | 0.9837 | 1 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0068 | 0 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0068 | 0 | 0.5 |
| Plasmodium vivax | amine transporter, putative | 0.0068 | 0 | 0.5 |
| Brugia malayi | Protein kinase domain containing protein | 0.2999 | 0.9837 | 1 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0401 | 0.1119 | 0.1119 |
| Echinococcus multilocularis | serotonin transporter | 0.0401 | 0.1119 | 0.1137 |
| Toxoplasma gondii | Sodium:neurotransmitter symporter family protein | 0.0068 | 0 | 0.5 |
| Plasmodium vivax | hypothetical protein, conserved | 0.0068 | 0 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0068 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0401 | 0.1119 | 0.1137 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0401 | 0.1119 | 0.5 |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | 0.0401 | 0.1119 | 0.1137 |
| Onchocerca volvulus | 0.0401 | 0.1119 | 1 | |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0401 | 0.1119 | 0.1137 |
| Chlamydia trachomatis | Ssodium-dependent amino acid transporter | 0.0068 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0401 | 0.1119 | 0.1137 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0401 | 0.1119 | 0.1137 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0401 | 0.1119 | 0.1119 |
| Echinococcus granulosus | serotonin transporter | 0.0401 | 0.1119 | 0.1137 |
| Plasmodium falciparum | amino acid transporter, putative | 0.0068 | 0 | 0.5 |
| Plasmodium falciparum | transporter, putative | 0.0068 | 0 | 0.5 |
| Loa Loa (eye worm) | TKL/MLK/LZK protein kinase | 0.2999 | 0.9837 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0401 | 0.1119 | 0.1137 |
| Loa Loa (eye worm) | hypothetical protein | 0.2999 | 0.9837 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase kinase kinase | 0.2999 | 0.9837 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 6.5 nM | Compound was tested for inhibition of [3H]-dopamine uptake (DAUI) in rat synaptosomes | ChEMBL. | 15189035 |
| Ki (binding) | = 8.19 | Ability of compound to inhibit dopamine uptake of receptor was determined | ChEMBL. | 15808487 |
| Ki (binding) | = 13.1 nM | Binding affinity at dopamine transporter in rat brain by [3H]-WIN- 35,428 displacement. | ChEMBL. | 15189035 |
| Ki (binding) | = 13.1 nM | Binding affinity at dopamine transporter in rat brain by [3H]-WIN- 35,428 displacement. | ChEMBL. | 15189035 |
| Ki (binding) | = 556 nM | Binding affinity at muscarinic M1 receptor in rat brain by [3H]-pirenzepine displacement. | ChEMBL. | 15189035 |
| Ki (binding) | = 556 nM | Binding affinity at muscarinic M1 receptor in rat brain by [3H]-pirenzepine displacement. | ChEMBL. | 15189035 |
| Ki (binding) | = 597 nM | Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement. | ChEMBL. | 15189035 |
| Ki (binding) | = 597 nM | Binding affinity at serotonin transporter in rat brain by [3H]-citalopram displacement. | ChEMBL. | 15189035 |
| Ki (binding) | = 637 nM | Displacement of [3H]-nisoxatine from norepinephrine transporter (NET) of rat brain | ChEMBL. | 15189035 |
| Ki (binding) | = 637 nM | Displacement of [3H]-nisoxatine from norepinephrine transporter (NET) of rat brain | ChEMBL. | 15189035 |
| lig1/Ki (binding) | = 8.19 | Ability of compound to inhibit dopamine uptake of receptor was determined | ChEMBL. | 15808487 |
| logD (ADMET) | = 3.29 | Partition coefficient (logD) | ChEMBL. | 15189035 |
| Selectivity (binding) | = 42 | Binding affinity at DAT compared to at M1 receptor. | ChEMBL. | 15189035 |
| Selectivity (binding) | = 46 | Binding affinity at DAT compared to at 5-HTT. | ChEMBL. | 15189035 |
| Selectivity (binding) | = 49 | Relative affinity for dopamine and norepinephrine transporters | ChEMBL. | 15189035 |
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: CHEMBL115253
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.