Detailed information for compound 14251
Basic information
Technical information
- Name: Unnamed compound
- MW: 330.423 | Formula: C17H19FN4S
-
H donors: 1
H acceptors: 0
LogP: 2.96
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: CN1CCN(CC1)C1=Nc2cc(F)ccc2Nc2c1cc(s2)C
- InChi: 1S/C17H19FN4S/c1-11-9-13-16(22-7-5-21(2)6-8-22)19-15-10-12(18)3-4-14(15)20-17(13)23-11/h3-4,9-10,20H,5-8H2,1-2H3
- InChiKey: JBHUBOISLBWHAR-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 | Muscarinic acetylcholine receptor | Starlite/ChEMBL | References |
| Bos taurus | Dopamine D2 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine D2 receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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) | inward rectifying k channel family protein 1 | 0.113 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.113 | 0.5 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.113 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.113 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 1 | Compound was assessed for its ability to produce catalepsy in rats; Dose administered perorally is 8 mg/kg; Group score is 4-7 | ChEMBL. | 6105216 |
| Activity (functional) | = 4 | Compound was assessed for its ability to block a conditioned avoidance response; Dose administered perorally is 8 mg/kg; 76-99%block | ChEMBL. | 6105216 |
| Activity (functional) | = 20 | compound behavior in rat | ChEMBL. | 2573732 |
| ED (functional) | = 5 mg kg-1 | Compound administered perorally was evaluated for the conditioned avoidance response in rats | ChEMBL. | 2573732 |
| ED (functional) | = 10 mg kg-1 | Rotarod response in rat to assess muscular incoordination (following p.o. dosing) | ChEMBL. | 2573732 |
| EDmin (functional) | = 1.6 mg kg-1 | Effective dose required to produce hypothermia in mouse when administered peroral | ChEMBL. | 2571731 |
| EDmin (functional) | = 1.6 mg kg-1 | Compound administered perorally was evaluated for the hypothermia (rectal temperature) in mice | ChEMBL. | 2573732 |
| EDmin (functional) | = 1.6 mg kg-1 | Effective dose required to produce hypothermia in mouse when administered peroral | ChEMBL. | 2571731 |
| EDmin (functional) | = 1.6 mg kg-1 | Compound administered perorally was evaluated for the hypothermia (rectal temperature) in mice | ChEMBL. | 2573732 |
| EDmin (functional) | = 3 mg kg-1 | Hypothermia in mice after peroral administration | ChEMBL. | 6105216 |
| EDmin (functional) | = 3 mg kg-1 | Hypothermia in mice after peroral administration | ChEMBL. | 6105216 |
| EDmin (functional) | = 5 mg kg-1 | Inhibition of conditioned avoidance response in rats, peroral dose | ChEMBL. | 2571731 |
| EDmin (functional) | = 6.25 mg kg-1 | Effective dose required to evoke catalepsy in mouse when administered perorally | ChEMBL. | 2571731 |
| EDmin (functional) | = 6.25 mg kg-1 | Dose below which no catalepsy was observed at any time period (following p.o. dosing) | ChEMBL. | 2573732 |
| EDmin (functional) | = 6.25 mg kg-1 | Effective dose required to evoke catalepsy in mouse when administered perorally | ChEMBL. | 2571731 |
| EDmin (functional) | = 6.25 mg kg-1 | Dose below which no catalepsy was observed at any time period (following p.o. dosing) | ChEMBL. | 2573732 |
| EDmin (functional) | = 10 mg kg-1 | Effective dose against muscular incoordination in rats determined by rotarod test when administered peroral | ChEMBL. | 2571731 |
| IC50 (binding) | = 20 nM | Displacement of [3H]-spiroperidol from Dopamine receptor of rat striatum membrane | ChEMBL. | 6128416 |
| IC50 (binding) | = 20 nM | Displacement of [3H]-spiroperidol from Dopamine receptor of rat striatum membrane | ChEMBL. | 6128416 |
| IC50 (binding) | = 74 nM | Displacement of [3H]-QNB from Muscarinic acetylcholine receptor of rat brain membrane | ChEMBL. | 6128416 |
| IC50 (binding) | = 74 nM | Displacement of [3H]-QNB from Muscarinic acetylcholine receptor of rat brain membrane | ChEMBL. | 6128416 |
| IC50 (binding) | = 0.02 uM | Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]-spiperone | ChEMBL. | 2571731 |
| IC50 (binding) | = 0.02 uM | Inhibition of [3H]-spiperone binding to dopamine receptor D2 from rat brain striatum | ChEMBL. | 2573732 |
| IC50 (binding) | = 0.02 uM | Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]-spiperone | ChEMBL. | 2571731 |
| IC50 (binding) | = 0.02 uM | Inhibition of [3H]-spiperone binding to dopamine receptor D2 from rat brain striatum | ChEMBL. | 2573732 |
| IC50 (binding) | = 0.08 uM | Inhibitory activity against muscarinic cholinergic receptors in male olac rat brain, using [3H]-QNB as the radioligand | ChEMBL. | 2571731 |
| IC50 (binding) | = 0.08 uM | Inhibition of [3H]-QNB binding to muscarinic cholinergic receptor from male Olac rat brain. | ChEMBL. | 2573732 |
| IC50 (binding) | = 0.08 uM | Inhibitory activity against muscarinic cholinergic receptors in male olac rat brain, using [3H]-QNB as the radioligand | ChEMBL. | 2571731 |
| IC50 (binding) | = 0.08 uM | Inhibition of [3H]-QNB binding to muscarinic cholinergic receptor from male Olac rat brain. | ChEMBL. | 2573732 |
| LD50 (ADMET) | = 200 mg kg-1 | Lethal dose in mice after perorla administration | ChEMBL. | 6105216 |
| LD50 (ADMET) | = 200 mg kg-1 | Lethal dose in mice after perorla administration | ChEMBL. | 6105216 |
| Protection (functional) | = 50 % | Tested for physostigmine lethality at a dose of 2.5 mg/kg after oral administration in mice | ChEMBL. | 6128416 |
| Protection (functional) | = 50 % | Tested for physostigmine lethality at a dose of 2.5 mg/kg after oral administration in mice | ChEMBL. | 6128416 |
| Protection (functional) | = 64 % | Tested for physostigmine lethality at a dose of 5 mg/kg after oral administration in mice | ChEMBL. | 6128416 |
| Protection (functional) | = 64 % | Tested for physostigmine lethality at a dose of 5 mg/kg after oral administration in mice | ChEMBL. | 6128416 |
| Protection (functional) | = 75 % | Tested for physostigmine lethality at a dose of 10 mg/kg after oral administration in mice | ChEMBL. | 6128416 |
| Protection (functional) | = 75 % | Tested for physostigmine lethality at a dose of 10 mg/kg after oral administration in mice | ChEMBL. | 6128416 |
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: CHEMBL273786
Bibliographic References
4 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.