Detailed information for compound 188600
Basic information
Technical information
- Name: Unnamed compound
- MW: 379.438 | Formula: C17H24F3NO3S
-
H donors: 0
H acceptors: 2
LogP: 5.22
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCCN(C1CCc2c(C1)cccc2OS(=O)(=O)C(F)(F)F)CCC
- InChi: 1S/C17H24F3NO3S/c1-3-10-21(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)24-25(22,23)17(18,19)20/h5-7,14H,3-4,8-12H2,1-2H3
- InChiKey: GQWGKLIYDKGPRT-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 |
|---|---|---|---|
| Rattus norvegicus | Dopamine D2 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 1a (5-HT1a) receptor | 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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.3745 | 0.9834 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.3745 | 0.9834 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase kinase kinase | 0.3745 | 0.9834 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.3745 | 0.9834 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase kinase kinase | 0.3745 | 0.9834 | 1 |
| Loa Loa (eye worm) | TKL/MLK/LZK protein kinase | 0.3745 | 0.9834 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Behavioral observation (functional) | 0 | DA agonist induced behavior was charecterised by increased locomotion,sniffing and licking.++ indicates high intensity of behavioral effect | ChEMBL. | 8230131 |
| Counts/30 min (functional) | = 170 | post-synaptic agonistic effects by increase in locomotor activity at the dose of 50 micromol/kg, sc in reserpinzed rat | ChEMBL. | 8230131 |
| ED50 (functional) | 0 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain hemispheral area by sc administration; Partial response at the highest dose tested | ChEMBL. | 8230131 |
| ED50 (functional) | 0 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain hemispheral area by po administration; Inactive | ChEMBL. | 8230131 |
| ED50 (functional) | 0 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of 5-hydroxytryptophan (5-HTP) in reserpinized rat brain limbic area by sc administration; Inactive | ChEMBL. | 8230131 |
| ED50 (functional) | 0 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of 5-hydroxytryptophan (5-HTP) in reserpinized rat brain striatal area by sc administration; Partial response at the highest dose tested | ChEMBL. | 8230131 |
| ED50 (functional) | 0 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of 5-hydroxytryptophan (5-HTP) in reserpinized rat brain hemispheral area by sc administration; Partial response at the highest dose tested | ChEMBL. | 8230131 |
| ED50 (functional) | 0 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of 5-hydroxytryptophan (5-HTP) in reserpinized rat brain striatal area by po administration; Partial response at the highest dose tested | ChEMBL. | 8230131 |
| ED50 (functional) | = 0.4 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain limbic area by sc administration | ChEMBL. | 8230131 |
| ED50 (functional) | = 0.4 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain limbic area by sc administration | ChEMBL. | 8230131 |
| ED50 (functional) | = 0.5 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain striatal area by sc administration | ChEMBL. | 8230131 |
| ED50 (functional) | = 0.5 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain striatal area by sc administration | ChEMBL. | 8230131 |
| ED50 (functional) | = 3 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of 5-hydroxytryptophan (5-HTP) in reserpinized rat brain limbic area by po administration | ChEMBL. | 8230131 |
| ED50 (functional) | = 5.4 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of 5-hydroxytryptophan (5-HTP) in reserpinized rat brain hemispheral area by po administration | ChEMBL. | 8230131 |
| ED50 (functional) | = 6.2 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain limbic area by po administration | ChEMBL. | 8230131 |
| ED50 (functional) | = 6.2 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain limbic area by po administration | ChEMBL. | 8230131 |
| ED50 (functional) | = 7.9 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain striatal area by po administration | ChEMBL. | 8230131 |
| ED50 (functional) | = 7.9 uM kg-1 | Effective dose for half-maximal decrease in the accumulation of DOPA in reserpinized rat brain striatal area by po administration | ChEMBL. | 8230131 |
| Ki (binding) | = 28 nM | Binding affinity against dopamine receptor D2 in homogenated rat brain tissue, using by ([3H]-N00437) as radioligand | ChEMBL. | 8230131 |
| Ki (binding) | = 28 nM | Binding affinity against dopamine receptor D2 in homogenated rat brain tissue, using by ([3H]-N00437) as radioligand | ChEMBL. | 8230131 |
| Ki (binding) | = 64 nM | Binding affinity against dopamine receptor D2 in rat brain tissue using [3H]-spiperone | ChEMBL. | 8230131 |
| Ki (binding) | = 64 nM | Binding affinity against dopamine receptor D2 in rat brain tissue using [3H]-spiperone | ChEMBL. | 8230131 |
| Ki (binding) | = 160 nM | Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brain tissue, using by [3H]-8-OH-DPAT as radioligand | ChEMBL. | 8230131 |
| Ki (binding) | = 160 nM | Binding affinity against 5-hydroxytryptamine 1A receptor in homogenated rat brain tissue, using by [3H]-8-OH-DPAT as radioligand | ChEMBL. | 8230131 |
| Ratio (functional) | = 8.5 | Area under curve ratio was determined(po/iv) | ChEMBL. | 8230131 |
| T1/2 (ADMET) | = 90 min | Half-lives were estimated from the elimination phase of the blood conc-time curve after oral administration | ChEMBL. | 8230131 |
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: CHEMBL324750
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.