Detailed information for compound 1968274
Basic information
Technical information
- Name: Unnamed compound
- MW: 370.874 | Formula: C24H19ClN2
-
H donors: 0
H acceptors: 0
LogP: 5.36
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: [C-]#[N+]c1ccc(cc1)c1ccc2c(c1)CN1CC2(CC1)c1ccc(cc1)Cl
- InChi: 1S/C24H19ClN2/c1-26-22-9-2-17(3-10-22)18-4-11-23-19(14-18)15-27-13-12-24(23,16-27)20-5-7-21(25)8-6-20/h2-11,14H,12-13,15-16H2
- InChiKey: APOHGRUBKIYISF-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 |
|---|---|---|---|
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 3 | Starlite/ChEMBL | No references |
| Homo sapiens | solute carrier family 6 (neurotransmitter transporter), member 4 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 4 | 630 aa | 574 aa | 31.5 % |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 2 | 617 aa | 638 aa | 32.5 % |
| Brugia malayi | Sodium:neurotransmitter symporter family protein | solute carrier family 6 (neurotransmitter transporter), member 3 | 620 aa | 579 aa | 33.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | solute carrier family 6 member 4 | 0.0292 | 0.5 | 0.5 |
| Schistosoma mansoni | sodium/chloride dependent transporter | 0.0292 | 0.5 | 0.5 |
| Schistosoma mansoni | norepinephrine/norepinephrine transporter | 0.0292 | 0.5 | 0.5 |
| Treponema pallidum | sodium- and chloride- dependent transporter | 0.0292 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0292 | 0.5 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0292 | 0.5 | 0.5 |
| Loa Loa (eye worm) | norepinephrine transporter | 0.0292 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0292 | 0.5 | 0.5 |
| Echinococcus multilocularis | serotonin transporter | 0.0292 | 0.5 | 0.5 |
| Echinococcus granulosus | serotonin transporter | 0.0292 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0292 | 0.5 | 0.5 |
| Loa Loa (eye worm) | serotonin transporter b | 0.0292 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 16.6 nM | BindingDB_Patents: Radioligand Binding Assay. Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4ul/well of 1 mM fluoxetine dissolved in DMSO. 20 ul/well of a 2x membrane preparation (15 ug/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 20 ul/well of a 2x radioligand solution (520 pM [125I]RTI-55 in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to each well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 uA/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C. | ChEMBL. | No reference |
| IC50 (binding) | = 16.6 nM | BindingDB_Patents: Radioligand Binding Assay. Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4ul/well of 1 mM fluoxetine dissolved in DMSO. 20 ul/well of a 2x membrane preparation (15 ug/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 20 ul/well of a 2x radioligand solution (520 pM [125I]RTI-55 in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to each well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 uA/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C. | ChEMBL. | No reference |
| IC50 (binding) | = 449.6 nM | BindingDB_Patents: Radioligand Binding Assay. Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C. | ChEMBL. | No reference |
| IC50 (binding) | = 449.6 nM | BindingDB_Patents: Radioligand Binding Assay. Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 0.4 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 0.4 ul/well of 1 mM GBR-12935 dissolved in DMSO. 20 ul/well of a 2x membrane preparation (12.5 ug/ml in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) and 20 ul/well of a 2x radioligand solution (250 pM [125I]RTI-55 in 30 mM sodium phosphate buffer, pH 7.9 at 4 C.) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum-filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C. | ChEMBL. | No reference |
| IC50 (binding) | = 1209 nM | BindingDB_Patents: Radioligand Binding Assay. Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C. | ChEMBL. | No reference |
| IC50 (binding) | = 1209 nM | BindingDB_Patents: Radioligand Binding Assay. Compounds were dissolved in 100% DMSO at a concentration 100 times the desired highest assay concentration, serially diluted 1:3 in 100% DMSO, and 1.0 ul/well of each solution was dispensed to a Nunc polypropylene, round bottom, 384-well plate. 100% inhibition is defined with 1.0 ul/well of 10 mM desipramine dissolved in DMSO. 50 ul/well of a 2x membrane preparation (0.4 mg/ml in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) and 50 ul/well of a 2x radioligand solution (4 nM [3H]nisoxetine in 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl) were added to the well and the reaction incubated for 1 hour at room temperature. The contents of the assay plate were then transferred to a Millipore MultiscreenHTS GF/B filter plate which was pretreated with 0.5% PEI for at least one hour. The plate was vacuum filtered and washed with 7 washes of 100 ul/well 50 mM Tris-Cl, pH 7.5, 120 mM NaCl, 5 mM KCl chilled to 4 C. | ChEMBL. | No reference |
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: CHEMBL3673134
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.