Detailed information for compound 60699
Basic information
Technical information
- Name: Unnamed compound
- MW: 477.961 | Formula: C22H24ClN3O5S
-
H donors: 4
H acceptors: 4
LogP: 2.26
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: OC(COc1cccc2c1cccc2)CNCCNC(=O)c1ccc(c(c1)S(=O)(=O)N)Cl
- InChi: 1S/C22H24ClN3O5S/c23-19-9-8-16(12-21(19)32(24,29)30)22(28)26-11-10-25-13-17(27)14-31-20-7-3-5-15-4-1-2-6-18(15)20/h1-9,12,17,25,27H,10-11,13-14H2,(H,26,28)(H2,24,29,30)
- InChiKey: PEIOQWQTVIFJQV-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 |
|---|---|---|---|
| Homo sapiens | adrenoceptor beta 1 | 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | tyrosinase 1 | 0.0105 | 0.5 | 0.5 |
| Loa Loa (eye worm) | ShTK domain-containing protein | 0.0105 | 0.5 | 0.5 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0105 | 0.5 | 0.5 |
| Schistosoma mansoni | tyrosinase precursor | 0.0105 | 0.5 | 0.5 |
| Brugia malayi | Common central domain of tyrosinase family protein | 0.0105 | 0.5 | 0.5 |
| Brugia malayi | Hypothetical tyrosinase-like protein F21C3.2 in chromosome I | 0.0105 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0105 | 0.5 | 0.5 | |
| Onchocerca volvulus | 0.0105 | 0.5 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0105 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0105 | 0.5 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0105 | 0.5 | 0.5 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0105 | 0.5 | 0.5 |
| Loa Loa (eye worm) | ShTK domain-containing protein | 0.0105 | 0.5 | 0.5 |
| Schistosoma mansoni | tyrosinase precursor | 0.0105 | 0.5 | 0.5 |
| Brugia malayi | Hypothetical tyrosinase-like protein C02C2.1 in chromosome III | 0.0105 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0105 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 1.2 m equiv kg-1 | Saluretic activity was evaluated for K+ by flame photometry at 8 mg/kg perorally | ChEMBL. | 8093626 |
| Activity (functional) | = 1.4 m equiv kg-1 | Saluretic activity was evaluated for K+ by flame photometry at 30 mg/kg perorally | ChEMBL. | 8093626 |
| Activity (functional) | = 1.7 m equiv kg-1 | Saluretic activity was evaluated for K+ by flame photometry at 15 mg/kg perorally | ChEMBL. | 8093626 |
| Activity (functional) | = 1.8 m equiv kg-1 | Saluretic activity was evaluated for Na+ by flame photometry at 30 mg/kg perorally | ChEMBL. | 8093626 |
| Activity (functional) | = 2.5 m equiv kg-1 | Saluretic activity was evaluated for Na+ by flame photometry at 8 mg/kg perorally | ChEMBL. | 8093626 |
| Activity (functional) | = 3.1 m equiv kg-1 | Saluretic activity was evaluated for Na+ by flame photometry at 15 mg/kg perorally | ChEMBL. | 8093626 |
| ED50 (functional) | = 3.17 mg kg-1 | Beta-adrenoceptor blocking activity after intravenous dose as inhibition of isiprenaline-induced tachycardia in rats | ChEMBL. | 8093626 |
| ED50 (functional) | = 3.17 mg kg-1 | Beta-adrenoceptor blocking activity after intravenous dose as inhibition of isiprenaline-induced tachycardia in rats | ChEMBL. | 8093626 |
| ED50 (functional) | = 23.13 mg kg-1 | beta-adrenoceptor blocking activity of the perorally administered compound was evaluated by inhibition of isiprenaline-induced tachycardia in rats | ChEMBL. | 8093626 |
| ED50 (functional) | = 23.13 mg kg-1 | beta-adrenoceptor blocking activity of the perorally administered compound was evaluated by inhibition of isiprenaline-induced tachycardia in rats | ChEMBL. | 8093626 |
| Ki (binding) | = 820 nM | Inhibition of [3H]-Dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes. | ChEMBL. | 8093626 |
| Ki (binding) | = 820 nM | Inhibition of [3H]-Dihydroalprenolol binding to beta 1 adrenoceptor from turkey erythrocyte membranes. | ChEMBL. | 8093626 |
| Ratio (functional) | = 1.2 | Ratio of saluretic activity for Na+ over saluretic activity of K+ in rats after peroral administration of 30 mg/kg of compound | ChEMBL. | 8093626 |
| Ratio (functional) | = 1.8 | Ratio of saluretic activity for Na+ over saluretic activity of K+ in rats after peroral administration of 15 mg/kg of compound | ChEMBL. | 8093626 |
| Ratio (functional) | = 2.1 | Ratio of saluretic activity for Na+ over saluretic activity of K+ in rats after peroral administration of 8 mg/kg of compound | ChEMBL. | 8093626 |
| Urinary output (functional) | = 2.9 ml | Diuretic activity given as urinary output of 30 mg/kg perorally administered compound in rats | ChEMBL. | 8093626 |
| Urinary output (functional) | = 4.8 ml | Diuretic activity given as urinary output of 15 mg/kg perorally administered compound in rats | ChEMBL. | 8093626 |
| Urinary output (functional) | = 5.2 ml | Diuretic activity given as urinary output of 8 mg/kg perorally administered compound in rats | ChEMBL. | 8093626 |
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: CHEMBL44097
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.