Detailed information for compound 175714
Basic information
Technical information
- Name: Unnamed compound
- MW: 361.341 | Formula: C17H10F3N3OS
-
H donors: 1
H acceptors: 3
LogP: 4.12
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1c(cnc2n1ncc2c1cccc(c1)C(F)(F)F)c1cscc1
- InChi: 1S/C17H10F3N3OS/c18-17(19,20)12-3-1-2-10(6-12)13-8-22-23-15(13)21-7-14(16(23)24)11-4-5-25-9-11/h1-9,24H
- InChiKey: PEJYYKCLGNUTMG-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 | GABA A receptor alpha-2/beta-2/gamma-2 | Starlite/ChEMBL | References |
| Rattus norvegicus | GABA A receptor alpha-3/beta-2/gamma-2 | Starlite/ChEMBL | References |
| Rattus norvegicus | GABA A receptor alpha-5/beta-3/gamma-2 | Starlite/ChEMBL | References |
| Rattus norvegicus | GABA-A receptor; alpha-1/beta-2/gamma-2 | Starlite/ChEMBL | References |
| Bos taurus | GABA-A receptor; anion channel | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Brugia malayi | gamma-aminobutyric-acid receptor beta subunit precursor | Get druggable targets OG5_129441 | All targets in OG5_129441 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_129441 | All targets in OG5_129441 |
| Loa Loa (eye worm) | hypothetical protein | Get druggable targets OG5_129441 | All targets in OG5_129441 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 0 % | Percent anticonvulsant activity against PTZ induced attack in mice at dose of 30 mg/kg | ChEMBL. | 12519068 |
| Activity (functional) | = 0 % | Percent anticonvulsant activity against PTZ induced attack in mice at dose of 30 mg/kg | ChEMBL. | 12519068 |
| Activity (functional) | = 29.4 % | Percent anticonvulsant activity against PTZ induced attack in mice at dose of 10 mg/kg | ChEMBL. | 12519068 |
| Activity (functional) | = 29.4 % | Percent anticonvulsant activity against PTZ induced attack in mice at dose of 10 mg/kg | ChEMBL. | 12519068 |
| Inhibition (binding) | = 96 % | Percent inhibition of [3H]-Ro-15-1788 binding to bovine brain GABA-A central benzodiazepine receptor at 0.2 nM | ChEMBL. | 12519068 |
| Inhibition (binding) | = 96 % | Percent inhibition of [3H]-Ro-15-1788 binding to bovine brain GABA-A central benzodiazepine receptor at 0.2 nM | ChEMBL. | 12519068 |
| Ki (binding) | = 5.8 nM | Inhibition of [3H]-Ro-15-1788 binding to GABA-A central benzodiazepine receptor of bovine brain membranes | ChEMBL. | 12519068 |
| Ki (binding) | = 5.8 nM | Inhibition of [3H]-Ro-15-1788 binding to GABA-A central benzodiazepine receptor of bovine brain membranes | ChEMBL. | 12519068 |
| Ki (binding) | = 10 nM | Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells | ChEMBL. | 12519068 |
| Ki (binding) | = 10 nM | Binding affinity for recombinant rat GABA-A receptor alpha1-beta2-gamma2 subunits expressed in HEK293 cells | ChEMBL. | 12519068 |
| Ki (binding) | = 89 nM | Binding affinity for recombinant rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells | ChEMBL. | 12519068 |
| Ki (binding) | = 89 nM | Binding affinity for recombinant rat GABA-A receptor alpha3-beta2-gamma2 subunits expressed in HEK293 cells | ChEMBL. | 12519068 |
| Ki (binding) | = 207 nM | Binding affinity for recombinant rat GABA-A receptor alpha5-beta3-gamma2 subunits expresssed in HEK 293 cells | ChEMBL. | 12519068 |
| Ki (binding) | = 207 nM | Binding affinity for recombinant rat GABA-A receptor alpha5-beta3-gamma2 subunits expresssed in HEK 293 cells | ChEMBL. | 12519068 |
| Ki (binding) | = 540 nM | Binding affinity for recombinant rat GABA-A receptor alpha2-beta2-gamma2 subunits expressed in HEK293 cells | ChEMBL. | 12519068 |
| Ki (binding) | = 540 nM | Binding affinity for recombinant rat GABA-A receptor alpha2-beta2-gamma2 subunits expressed in HEK293 cells | ChEMBL. | 12519068 |
| No. of counts (functional) | = 60.7 | Synergic sedative effect was tested in mice using the Hole Board test at peroral dose of 10 mg/kg, value was expressed in holes | ChEMBL. | 12519068 |
| No. of counts (functional) | = 139.6 | Synergic sedative effect was tested in mice using the Hole Board test at peroral dose of 10 mg/kg, value was expressed in plane | ChEMBL. | 12519068 |
| No. of crosses (functional) | = 12.7 | Antianxiety activity was tested in mice at dose of 30 mg/kg using light/dark box test | ChEMBL. | 12519068 |
| No. of crosses (functional) | = 17.1 | Antianxiety activity was tested in mice at dose of 10 mg/kg using light/dark box test | ChEMBL. | 12519068 |
| No. of falls (functional) | = 0.1 | Muscle relaxant effect of the compound in mice at dose of 10 mg/kg using rotarod test, value was expressed as no. of falls in 30 seconds | ChEMBL. | 12519068 |
| No. of falls (functional) | = 0.2 | Muscle relaxant effect of the compound in mice at dose of 30 mg/kg using rotarod test, value was expressed as no. of falls in 30 seconds | ChEMBL. | 12519068 |
| Ratio (binding) | = 2 | Relative binding to GABA-A receptor in the presence and absence of GABA (GABA shift), Ki(-GABA)/Ki(+GABA) | ChEMBL. | 12519068 |
| Time (functional) | = 69.4 s | Antianxiety activity was tested in mice at dose of 10 mg/kg in light | ChEMBL. | 12519068 |
| Time (functional) | = 69.4 s | Antianxiety activity was tested in mice at dose of 10 mg/kg in light | ChEMBL. | 12519068 |
| Time (functional) | = 77.3 s | Antianxiety activity was tested in mice at dose of 30 mg/kg in light | ChEMBL. | 12519068 |
| Time (functional) | = 77.3 s | Antianxiety activity was tested in mice at dose of 30 mg/kg in light | ChEMBL. | 12519068 |
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: CHEMBL322313
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.