Detailed information for compound 1791120
Basic information
Technical information
- Name: Unnamed compound
- MW: 446.502 | Formula: C24H26N6O3
-
H donors: 0
H acceptors: 5
LogP: 2.27
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N1CCN(CC1)CCc1ccc2c(c1)CCOC2=O)Cc1ccc(cc1)n1cnnn1
- InChi: 1S/C24H26N6O3/c31-23(16-18-1-4-21(5-2-18)30-17-25-26-27-30)29-12-10-28(11-13-29)9-7-19-3-6-22-20(15-19)8-14-33-24(22)32/h1-6,15,17H,7-14,16H2
- InChiKey: UTGNVKDQKQTRCO-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 | ATP-sensitive inward rectifier potassium channel 1 | Starlite/ChEMBL | References |
| Homo sapiens | potassium voltage-gated channel, subfamily H (eag-related), member 2 | Starlite/ChEMBL | References |
| Homo sapiens | potassium inwardly-rectifying channel, subfamily J, member 1 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Onchocerca volvulus | ATP-sensitive inward rectifier potassium channel 1 | 391 aa | 333 aa | 38.4 % | |
| Onchocerca volvulus | ATP-sensitive inward rectifier potassium channel 1 | 391 aa | 332 aa | 44.6 % | |
| Loa Loa (eye worm) | inward rectifying k channel family protein 1 | ATP-sensitive inward rectifier potassium channel 1 | 391 aa | 329 aa | 38.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | voltage-gated potassium channel | 0.0049 | 0.1148 | 0.1148 |
| Loa Loa (eye worm) | hypothetical protein | 0.0204 | 0.6143 | 0.6143 |
| Schistosoma mansoni | voltage-gated potassium channel | 0.0049 | 0.1148 | 0.1148 |
| Loa Loa (eye worm) | hypothetical protein | 0.0319 | 0.9824 | 0.9824 |
| Echinococcus multilocularis | 6 phosphofructo 2 kinase:fructose 2 | 0.0324 | 1 | 1 |
| Trypanosoma cruzi | 6-phosphofructo-2-kinase 1 | 0.0319 | 0.9824 | 0.9706 |
| Loa Loa (eye worm) | hypothetical protein | 0.0186 | 0.5556 | 0.5556 |
| Loa Loa (eye worm) | hypothetical protein | 0.0324 | 1 | 1 |
| Mycobacterium ulcerans | fructose-2,6-bisphosphatase GpmB | 0.0191 | 0.5732 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0039 | 0.0828 | 0.0828 |
| Leishmania major | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.0324 | 1 | 1 |
| Onchocerca volvulus | 0.0324 | 1 | 0.5 | |
| Trypanosoma cruzi | 6-phosphofructo-2-kinase 1 | 0.0319 | 0.9824 | 0.9706 |
| Echinococcus multilocularis | potassium voltage gated channel subfamily H | 0.0045 | 0.1017 | 0.1017 |
| Loa Loa (eye worm) | inward rectifying k channel family protein 1 | 0.0204 | 0.6143 | 0.6143 |
| Loa Loa (eye worm) | hypothetical protein | 0.0204 | 0.6143 | 0.6143 |
| Trypanosoma cruzi | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.0324 | 1 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.0191 | 0.5732 | 0.5 |
| Trypanosoma brucei | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.0324 | 1 | 1 |
| Giardia lamblia | Hypothetical protein | 0.0191 | 0.5732 | 0.5 |
| Leishmania major | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.0319 | 0.9824 | 0.9706 |
| Entamoeba histolytica | phosphoglycerate mutase family protein, putative | 0.0191 | 0.5732 | 0.5 |
| Trichomonas vaginalis | voltage and ligand gated potassium channel, putative | 0.0042 | 0.0922 | 0.5 |
| Giardia lamblia | Hypothetical protein | 0.0191 | 0.5732 | 0.5 |
| Trypanosoma brucei | 6-phosphofructo-2-kinase 2 | 0.0319 | 0.9824 | 0.9706 |
| Brugia malayi | Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog | 0.0045 | 0.1017 | 1 |
| Loa Loa (eye worm) | voltage and ligand gated potassium channel | 0.0045 | 0.1017 | 0.1017 |
| Loa Loa (eye worm) | hypothetical protein | 0.0204 | 0.6143 | 0.6143 |
| Schistosoma mansoni | 6-phosphofructokinase | 0.0324 | 1 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0204 | 0.6143 | 0.5 |
| Trichomonas vaginalis | voltage and ligand gated potassium channel, putative | 0.0042 | 0.0922 | 0.5 |
| Trypanosoma cruzi | 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative | 0.0324 | 1 | 1 |
| Echinococcus granulosus | potassium voltage gated channel subfamily H | 0.0045 | 0.1017 | 0.1017 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 61 nM | BindingDB_Patents: Electrophysiology Assay. Block of Kir1.1 (ROMKI) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37° C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 ml of Versene (Invitrogen 15040-066) for approximately 6 min at 37° C. and suspended in 10 ml of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 ml of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4. | ChEMBL. | No reference |
| IC50 (binding) | = 61 nM | BindingDB_Patents: Electrophysiology Assay. Block of Kir1.1 (ROMKI) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Quattro automated electrophysiology platform (Molecular Devices, Sunnyvale, Calif.). Chinese hamster ovary cells stably expressing Kir1.1 channels were maintained in T-75 flasks in cell culture media in a humidified 10% CO2 incubator at 37° C. Prior to an experiment, Kir1.1 expression was induced by overnight incubation with 1 mM sodium butyrate. On the day of the experiment, cells were dissociated with 2.5 ml of Versene (Invitrogen 15040-066) for approximately 6 min at 37° C. and suspended in 10 ml of bath solution containing (in mM): 150 NaCl, 10 KCl, 2.7 CaCl2, 0.5 MgCl2, 5 HEPES, pH 7.4. After centrifugation, the cell pellet was resuspended in approximately 4.0 ml of bath solution and placed in the IonWorks instrument. The intracellular solution consisted of (in mM): 80 K gluconate, 40 KCl, 20 KF, 3.2 MgCl2, 3 EGTA, 5 Hepes, pH 7.4. | ChEMBL. | No reference |
| IC50 (binding) | = 0.061 uM | Inhibition of human ROMK channel by electrophysiology assay | ChEMBL. | 24075732 |
| IC50 (binding) | = 0.199 uM | Inhibition of rat ROMK channel-mediated 86Rb+ flux | ChEMBL. | 24075732 |
| IC50 (binding) | = 0.24 uM | Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis | ChEMBL. | 24075732 |
| IC50 (binding) | = 18 uM | Inhibition of human ERG by electrophysiology assay | ChEMBL. | 24075732 |
| IC50 (binding) | = 43 uM | Displacement of [35S]-MK499 from human ERG | ChEMBL. | 24075732 |
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: CHEMBL2441408
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.