Detailed information for compound 21824
Basic information
Technical information
- TDR Targets ID: 21824
- Name: 1-(2-(4-((5-fluoro-1H-indol-3-yl)methyl)-1-pi peridinyl)ethyl)-5,6-dihydro-1H,4H-1,2,5-thia diazolo(4,3,2-ij)quinoline 2,2-dioxide
- MW: 468.587 | Formula: C25H29FN4O2S
-
H donors: 1
H acceptors: 2
LogP: 3.97
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc2c(c1)c(c[nH]2)CC1CCN(CC1)CCN1c2cccc3c2N(S1(=O)=O)CCC3
- InChi: 1S/C25H29FN4O2S/c26-21-6-7-23-22(16-21)20(17-27-23)15-18-8-11-28(12-9-18)13-14-29-24-5-1-3-19-4-2-10-30(25(19)24)33(29,31)32/h1,3,5-7,16-18,27H,2,4,8-15H2
- InChiKey: NZUSTSFFNOEAHE-UHFFFAOYSA-N
Network
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Synonyms
- 136701-68-3
- 1-(Fim-PE)-dtqd
- 1H,4H-1,2,5-Thiadiazolo(4,3,2-ij)quinoline, 1-(2-(4-((5-fluoro-1H-indol-3-yl)methyl)-1-piperidinyl)ethyl)-5,6-dihydro-, 2,2-dioxide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Rattus norvegicus | Serotonin 2 (5-HT2) receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Adrenergic receptor alpha-1 | Starlite/ChEMBL | References |
| Rattus norvegicus | Dopamine D2 receptor | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin transporter | Starlite/ChEMBL | References |
| Rattus norvegicus | Serotonin 1 (5-HT1) receptor | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|
| Brugia malayi | thymidylate synthase | 0.2229 | 0.1841 | 0.1841 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.5061 | 0.6304 | 1 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.5061 | 0.6304 | 0.5 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.7407 | 1 | 1 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.7407 | 1 | 1 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.7407 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.106 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.2229 | 0.1841 | 0.1841 |
| Schistosoma mansoni | dihydrofolate reductase | 0.7407 | 1 | 1 |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.5061 | 0.6304 | 0.5 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.7407 | 1 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.5061 | 0.6304 | 0.5 |
| Onchocerca volvulus | 0.2229 | 0.1841 | 0.5 | |
| Chlamydia trachomatis | dihydrofolate reductase | 0.7407 | 1 | 0.5 |
| Brugia malayi | Dihydrofolate reductase | 0.7407 | 1 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.5061 | 0.6304 | 0.5 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.7407 | 1 | 1 |
| Echinococcus granulosus | dihydrofolate reductase | 0.7407 | 1 | 1 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.5061 | 0.6304 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (functional) | = 2.64 mg kg-1 | Compound was evaluated for potentiating 5-HTP-induced Head twitches in mice for 6 hours before 5-HTP administration (Subcutaneous) | ChEMBL. | 8487257 |
| ED50 (functional) | = 2.64 mg kg-1 | Compound was evaluated for potentiating 5-HTP-induced Head twitches in mice for 6 hours before 5-HTP administration (Subcutaneous) | ChEMBL. | 8487257 |
| ED50 (functional) | = 2.89 mg kg-1 | Compound was evaluated for potentiating 5-HTP-induced Head twitches in mice for 1 hour 30 min before 5-HTP administration (peroral) | ChEMBL. | 8487257 |
| ED50 (functional) | = 2.89 mg kg-1 | Effective dose required for half maximal potentiation of head twitches observed with 5-HTP after oral administration (1 hr 30 min) | ChEMBL. | No reference |
| ED50 (functional) | = 2.89 mg kg-1 | Compound was evaluated for potentiating 5-HTP-induced Head twitches in mice for 1 hour 30 min before 5-HTP administration (peroral) | ChEMBL. | 8487257 |
| ED50 (functional) | = 2.89 mg kg-1 | Effective dose required for half maximal potentiation of head twitches observed with 5-HTP after oral administration (1 hr 30 min) | ChEMBL. | No reference |
| ED50 (functional) | = 4.32 mg kg-1 | Compound was evaluated for potentiating 5-HTP-induced Head twitches in mice for 6 hours before 5-HTP administration (per oral) | ChEMBL. | 8487257 |
| ED50 (functional) | = 4.32 mg kg-1 | Compound was evaluated for potentiating 5-HTP-induced Head twitches in mice for 6 hours before 5-HTP administration (per oral) | ChEMBL. | 8487257 |
| ED50 (functional) | = 5.1 mg kg-1 | Effective dose required for half maximal potentiation of head twitches observed with 5-HTP after subcutaneous administration (1 hr) | ChEMBL. | No reference |
| ED50 (functional) | = 5.1 mg kg-1 | Effective dose required for half maximal potentiation of head twitches observed with 5-HTP after subcutaneous administration (1 hr) | ChEMBL. | No reference |
| ED50 (functional) | = 6.31 mg kg-1 | Compound was evaluated for potentiating 5-HTP-induced Head twitches in mice for 1 hour before 5-HTP administration (Subcutaneous) | ChEMBL. | 8487257 |
| ED50 (functional) | = 6.31 mg kg-1 | Compound was evaluated for potentiating 5-HTP-induced Head twitches in mice for 1 hour before 5-HTP administration (Subcutaneous) | ChEMBL. | 8487257 |
| IC50 (binding) | = 1.2 nM | Inhibition of [3H]-peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake | ChEMBL. | 8487257 |
| IC50 (binding) | = 1.2 nM | Compound was evaluated for inhibition of 5-HT uptake by measuring its ability to inhibit [3H]-paroxetine binding to rat cortical membranes | ChEMBL. | No reference |
| IC50 (binding) | = 1.2 nM | Inhibition of [3H]-peroxitine binding to rat cortical membranes as measure of inhibitory activity towards 5-HT uptake | ChEMBL. | 8487257 |
| IC50 (binding) | = 1.2 nM | Compound was evaluated for inhibition of 5-HT uptake by measuring its ability to inhibit [3H]-paroxetine binding to rat cortical membranes | ChEMBL. | No reference |
| IC50 (binding) | = 30 nM | Binding affinity at 5-hydroxytryptamine 2 receptor by the inhibition of binding to [3H]-ketanserin in rat cortical membranes | ChEMBL. | 8487257 |
| IC50 (binding) | = 30 nM | Binding affinity at 5-hydroxytryptamine 2 receptor by the inhibition of binding to [3H]-ketanserin in rat cortical membranes | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at alpha1-adrenoreceptor by the inhibition of binding to [3H]-prazosin in rat cortical membranes | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]-spiperone in rat striatal membranes | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at alpha1-adrenoreceptor by the inhibition of binding to [3H]-prazosin in rat cortical membranes | ChEMBL. | 8487257 |
| IC50 (binding) | > 100 nM | Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]-spiperone in rat striatal membranes | ChEMBL. | 8487257 |
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
- Search by CAS
- ChEMBL: CHEMBL274728
- PubChem: 183775
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.