Detailed information for compound 1853854
Basic information
Technical information
- Name: Unnamed compound
- MW: 395.493 | Formula: C22H22FN3OS
-
H donors: 0
H acceptors: 1
LogP: 5.55
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Fc1ccc(cc1)CN1CCC(CC1)COc1nc2ccsc2n2c1ccc2
- InChi: 1S/C22H22FN3OS/c23-18-5-3-16(4-6-18)14-25-11-7-17(8-12-25)15-27-21-20-2-1-10-26(20)22-19(24-21)9-13-28-22/h1-6,9-10,13,17H,7-8,11-12,14-15H2
- InChiKey: FZZGQDRQZRMWAY-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 |
|---|---|---|---|
| Cavia porcellus | Serotonin 4 (5-HT4) receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | ko:K04136 adrenergic receptor, alpha 1b, putative | Get druggable targets OG5_133042 | All targets in OG5_133042 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | hypothetical protein, conserved | 0.0238 | 0 | 0.5 |
| Toxoplasma gondii | hypothetical protein | 0.0238 | 0 | 0.5 |
| Leishmania major | glutaminyl cyclase, putative | 0.0238 | 0 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0238 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0238 | 0 | 0.5 |
| Trypanosoma brucei | glutaminyl cyclase, putative | 0.0238 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable lipoprotein aminopeptidase LpqL | 0.0238 | 0 | 0.5 |
| Echinococcus multilocularis | glutaminyl peptide cyclotransferase | 0.1499 | 1 | 1 |
| Mycobacterium ulcerans | lipoprotein aminopeptidase LpqL | 0.0238 | 0 | 0.5 |
| Echinococcus granulosus | glutaminyl peptide cyclotransferase | 0.1499 | 1 | 1 |
| Trypanosoma cruzi | glutaminyl cyclase, putative | 0.0238 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1499 | 1 | 1 |
| Onchocerca volvulus | Glutaminyl cyclase homolog | 0.1499 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0238 | 0 | 0.5 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0238 | 0 | 0.5 |
| Trichomonas vaginalis | Clan MH, family M28, aminopeptidase S-like metallopeptidase | 0.0238 | 0 | 0.5 |
| Trypanosoma cruzi | glutaminyl cyclase, putative | 0.0238 | 0 | 0.5 |
| Schistosoma mansoni | glutaminyl cyclase (M28 family) | 0.1499 | 1 | 1 |
| Toxoplasma gondii | peptidase, M28 family protein | 0.0238 | 0 | 0.5 |
| Mycobacterium tuberculosis | Conserved protein | 0.0238 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (binding) | = 9 % | Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor at 10'-8 M by Grossman's method | ChEMBL. | No reference |
| Inhibition (binding) | = 77 % | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate at 10'-5 M preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method | ChEMBL. | No reference |
| Inhibition (binding) | = 99 % | Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor at 10'-6 M by Grossman's method | ChEMBL. | No reference |
| Ki (binding) | = 99 nM | Displacement of [3H]-GR113808 from guinea pig 5HT4 receptor by Grossman's method | 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: CHEMBL3218873
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.