Detailed information for compound 1047338
Basic information
Technical information
- Name: Unnamed compound
- MW: 287.758 | Formula: C14H19ClFNO2
-
H donors: 1
H acceptors: 1
LogP: 3.13
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)[C@@H](c1ccccc1F)[C@@H]1CCCCN1.Cl
- InChi: 1S/C14H18FNO2.ClH/c1-18-14(17)13(12-8-4-5-9-16-12)10-6-2-3-7-11(10)15;/h2-3,6-7,12-13,16H,4-5,8-9H2,1H3;1H/t12-,13-;/m0./s1
- InChiKey: BRWGQXJTQBQNRB-QNTKWALQSA-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 |
|---|---|---|---|
| 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 |
|---|---|---|---|---|
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0109 | 0.7711 | 0.6025 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0025 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0025 | 0 | 0.5 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0025 | 0 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0071 | 0.4243 | 0.5 |
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0109 | 0.7711 | 1 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0109 | 0.7711 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0071 | 0.4243 | 0.5 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0109 | 0.7711 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0025 | 0 | 0.5 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0025 | 0 | 0.5 |
| Echinococcus granulosus | serotonin transporter | 0.0109 | 0.7711 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 0.7711 | 1 |
| Brugia malayi | hypothetical protein | 0.0071 | 0.4243 | 0.5502 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0109 | 0.7711 | 0.6025 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0109 | 0.7711 | 1 |
| Onchocerca volvulus | 0.0109 | 0.7711 | 0.5 | |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.0025 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 0.7711 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0025 | 0 | 0.5 |
| Trypanosoma brucei | RNA helicase, putative | 0.0135 | 1 | 1 |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | 0.0109 | 0.7711 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 0.7711 | 1 |
| Echinococcus multilocularis | serotonin transporter | 0.0109 | 0.7711 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0071 | 0.4243 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0071 | 0.4243 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Hill coefficient (binding) | = 0.9 | The compound Hill coefficient value determined for WIN Binding | ChEMBL. | 8632426 |
| IC50 (binding) | = 1420 nM | Inhibition of [3H]-WIN- 35,428 binding to dopamine transporter using rat striatal tissue | ChEMBL. | 8632426 |
| IC50 (functional) | = 2900 nM | Inhibitory activity against [3H]-dopamine uptake in rat striatal tissue | ChEMBL. | 8632426 |
| Ratio (functional) | = 2.1 | Discrimination ratio as ratio of dopamine uptake compared to WIN 35,428 binding to dopamine transporter | ChEMBL. | 8632426 |
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: CHEMBL553989
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.