Detailed information for compound 256773
Basic information
Technical information
- Name: Unnamed compound
- MW: 250.337 | Formula: C14H22N2O2
-
H donors: 4
H acceptors: 2
LogP: 1.2
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: CC(NCC1NCCc2c1cc(O)c(c2)O)(C)C
- InChi: 1S/C14H22N2O2/c1-14(2,3)16-8-11-10-7-13(18)12(17)6-9(10)4-5-15-11/h6-7,11,15-18H,4-5,8H2,1-3H3
- InChiKey: GFHUGJLWHJTRNH-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 3 | Starlite/ChEMBL | References |
| Homo sapiens | adrenoceptor beta 2, surface | 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 |
|---|---|---|---|---|
| Giardia lamblia | Aldose reductase | 0.0343 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0343 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0343 | 1 | 1 |
| Onchocerca volvulus | 0.0343 | 1 | 1 | |
| Brugia malayi | hypothetical protein | 0.0158 | 0.4341 | 0.4341 |
| Entamoeba histolytica | aldose reductase, putative | 0.0343 | 1 | 1 |
| Schistosoma mansoni | intermediate filament proteins | 0.0028 | 0.0398 | 0.0357 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Brugia malayi | NADH-dependent xylose reductase | 0.0099 | 0.2571 | 0.2571 |
| Brugia malayi | hypothetical protein | 0.0027 | 0.0373 | 0.0373 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.1124 | 0.1124 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0343 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0343 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0343 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0343 | 1 | 1 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0099 | 0.2571 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0343 | 1 | 1 |
| Toxoplasma gondii | aldo/keto reductase family oxidoreductase | 0.0099 | 0.2571 | 0.2283 |
| Brugia malayi | glutamate-cysteine ligase modifier subunit | 0.0099 | 0.2571 | 0.2571 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0343 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0052 | 0.1124 | 0.1124 |
| Echinococcus granulosus | aldo keto reductase | 0.0343 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0343 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0343 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0028 | 0.0398 | 0.0357 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0343 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0382 | 0.0382 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0343 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0158 | 0.4341 | 0.4341 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0099 | 0.2571 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0343 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.0624 | 0.0624 |
| Onchocerca volvulus | 0.0343 | 1 | 1 | |
| Schistosoma mansoni | hypothetical protein | 0.0036 | 0.0624 | 0.0584 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Onchocerca volvulus | 0.0099 | 0.2571 | 0.2263 | |
| Echinococcus multilocularis | aldo keto reductase | 0.0343 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0099 | 0.2571 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Toxoplasma gondii | oxidoreductase, aldo/keto reductase family protein | 0.0099 | 0.2571 | 0.2283 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Echinococcus granulosus | lamin | 0.0028 | 0.0398 | 0.0357 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0343 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Echinococcus multilocularis | lamin dm0 | 0.0028 | 0.0398 | 0.0357 |
| Loa Loa (eye worm) | intermediate filament protein | 0.0028 | 0.0398 | 0.0398 |
| Leishmania major | prostaglandin f synthase, putative | 0.0343 | 1 | 1 |
| Echinococcus granulosus | voltage gated potassium channel subunit | 0.0099 | 0.2571 | 0.2539 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.0016 | 0.0042 | 0.0042 |
| Schistosoma mansoni | aldo-keto reductase | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0343 | 1 | 0.5 |
| Onchocerca volvulus | 0.0343 | 1 | 1 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.0398 | 0.0398 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.0016 | 0.0042 | 0.0042 |
| Schistosoma mansoni | potassium channel beta | 0.0099 | 0.2571 | 0.2539 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0099 | 0.2571 | 0.2283 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0052 | 0.1124 | 0.1124 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0343 | 1 | 1 |
| Onchocerca volvulus | 0.0343 | 1 | 1 | |
| Echinococcus multilocularis | aldehyde reductase | 0.0244 | 0.6971 | 0.6958 |
| Brugia malayi | intermediate filament protein | 0.0028 | 0.0398 | 0.0398 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0343 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.0244 | 0.6971 | 0.6958 |
| Echinococcus granulosus | aldo keto reductase family 1, member B4 | 0.0099 | 0.2571 | 0.2539 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Loa Loa (eye worm) | glutamate-cysteine ligase modifier subunit | 0.0099 | 0.2571 | 0.2571 |
| Trypanosoma brucei | aldo/keto reductase, putative | 0.0099 | 0.2571 | 0.2283 |
| Echinococcus multilocularis | musashi | 0.0028 | 0.0398 | 0.0357 |
| Toxoplasma gondii | aldose reductase, putative | 0.0343 | 1 | 1 |
| Leishmania major | aldo/keto reductase, putative,aldo/keto reductase family-like protein | 0.0099 | 0.2571 | 0.2283 |
| Mycobacterium ulcerans | oxidoreductase | 0.0343 | 1 | 1 |
| Onchocerca volvulus | 0.0158 | 0.4341 | 0.4106 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0343 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0343 | 1 | 1 |
| Loa Loa (eye worm) | intermediate filament tail domain-containing protein | 0.0028 | 0.0398 | 0.0398 |
| Loa Loa (eye worm) | hypothetical protein | 0.0027 | 0.0373 | 0.0373 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0343 | 1 | 1 |
| Onchocerca volvulus | 0.0343 | 1 | 1 | |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0052 | 0.1124 | 0.1124 |
| Loa Loa (eye worm) | hypothetical protein | 0.0016 | 0.0042 | 0.0042 |
| Leishmania major | aldo-keto reductase-like protein | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0343 | 1 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0036 | 0.0624 | 0.0624 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0016 | 0.0042 | 0.0042 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0343 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0343 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0343 | 1 | 1 |
| Echinococcus multilocularis | lamin | 0.0028 | 0.0398 | 0.0357 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0343 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0018 | 0.0078 | 0.0078 |
| Echinococcus granulosus | aldo keto reductase | 0.0343 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0343 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0343 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0343 | 1 | 1 |
| Toxoplasma gondii | aldo-keto reductase | 0.0099 | 0.2571 | 0.2283 |
| Entamoeba histolytica | aldose reductase, putative | 0.0343 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0343 | 1 | 1 |
| Schistosoma mansoni | lamin | 0.0028 | 0.0398 | 0.0357 |
| Echinococcus granulosus | lamin dm0 | 0.0028 | 0.0398 | 0.0357 |
| Echinococcus granulosus | hypothetical protein | 0.0343 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0244 | 0.6971 | 0.5922 |
| Echinococcus multilocularis | voltage gated potassium channel subunit | 0.0099 | 0.2571 | 0.2539 |
| Onchocerca volvulus | 0.0343 | 1 | 1 | |
| Echinococcus granulosus | intermediate filament protein | 0.0028 | 0.0398 | 0.0357 |
| Loa Loa (eye worm) | hypothetical protein | 0.0343 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0343 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
| Brugia malayi | Intermediate filament tail domain containing protein | 0.0028 | 0.0398 | 0.0398 |
| Echinococcus multilocularis | aldo keto reductase | 0.0343 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0343 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0343 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0099 | 0.2571 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0343 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0343 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity ratio (functional) | = 900 | Activity ratio of molar concentration of the compound to molar concentration of isoproterenol in HR in choralose anaesthetized cats | ChEMBL. | 6834382 |
| Activity ratio (functional) | = 10500 | Activity ratio of molar concentration of the compound to molar concentration of isoproterenol in DBP in choralose anaesthetized cats | ChEMBL. | 6834382 |
| Intrinsic activity (functional) | = 0.14 | Beta adrenergic receptor agonist activity in guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| Intrinsic activity (functional) | = 0.18 | Beta adrenergic receptor agonist activity at compound concentration of 100 ug/mL in guinea pig, isolated, carbachol-contracted tracheal preparations | ChEMBL. | 6834382 |
| Intrinsic activity (functional) | = 0.29 | Beta adrenergic receptor agonist activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| Intrinsic activity (functional) | = 0.14 | Beta adrenergic receptor agonist activity in guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| Intrinsic activity (functional) | = 0.18 | Beta adrenergic receptor agonist activity at compound concentration of 100 ug/mL in guinea pig, isolated, carbachol-contracted tracheal preparations | ChEMBL. | 6834382 |
| Intrinsic activity (functional) | = 0.29 | Beta adrenergic receptor agonist activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| Kd (functional) | = 4.68 | Beta adrenergic receptor antagonistic activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| Kd (functional) | = 5.76 | Beta adrenergic receptor antagonistic activity in guinea pig, isolated, carbachol-contracted tracheal preparations | ChEMBL. | 6834382 |
| pA2 (functional) | = 4.68 | Beta adrenergic receptor antagonistic activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| pA2 (functional) | = 5.76 | Beta adrenergic receptor antagonistic activity in guinea pig, isolated, carbachol-contracted tracheal preparations | ChEMBL. | 6834382 |
| pD2 (functional) | = 3.51 | Beta adrenergic receptor agonist activity at compound concentration of 100 ug/mL in guinea pig, isolated, carbachol-contracted tracheal preparations | ChEMBL. | 6834382 |
| pD2 (functional) | = 5.1 | Beta adrenergic receptor agonist activity in guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| pD2 (functional) | = 5.23 | Beta adrenergic receptor agonist activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| pD2 (functional) | = 3.51 | Beta adrenergic receptor agonist activity at compound concentration of 100 ug/mL in guinea pig, isolated, carbachol-contracted tracheal preparations | ChEMBL. | 6834382 |
| pD2 (functional) | = 5.1 | Beta adrenergic receptor agonist activity in guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| pD2 (functional) | = 5.23 | Beta adrenergic receptor agonist activity in reserpine pre-treated guinea pig, isolated, spontaneously beating, right atrial preparation | ChEMBL. | 6834382 |
| Ratio (functional) | = 2100 | Ratio of compound Emax(50) to that of isoproterenol Emax(50) in guinea pig, isolated, spontaneously beating, right atrial preparation; Expressed as drug Emax(50)/Iso Emax(50) mean | ChEMBL. | 6834382 |
| Ratio (functional) | = 3600 | Ratio of compound Emax(50) to that of isoproterenol Emax(50) in reserpine-pretreated, guinea pig, isolated, spontaneously beating, right atrial preparation; Expressed as drug Emax(50)/Iso Emax(50) mean | ChEMBL. | 6834382 |
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: CHEMBL147394
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.