Detailed information for compound 1118537
Basic information
Technical information
- Name: Unnamed compound
- MW: 411.521 | Formula: C21H25N5O2S
-
H donors: 4
H acceptors: 4
LogP: 1.68
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: CNc1scc(n1)CC(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O
- InChi: 1S/C21H25N5O2S/c1-22-21-26-18(14-29-21)11-20(28)25-17-6-4-15(5-7-17)8-10-24-13-19(27)16-3-2-9-23-12-16/h2-7,9,12,14,19,24,27H,8,10-11,13H2,1H3,(H,22,26)(H,25,28)/t19-/m0/s1
- InChiKey: GQMWHWAKKXESKL-IBGZPJMESA-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 2, surface | Starlite/ChEMBL | References |
| Homo sapiens | adrenoceptor beta 3 | Starlite/ChEMBL | References |
| 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 |
|---|---|---|---|---|
| Echinococcus multilocularis | galactokinase | 0.0125 | 0.4368 | 0.4368 |
| Giardia lamblia | Kinase, PLK | 0.02 | 1 | 0.5 |
| Mycobacterium leprae | Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) | 0.0194 | 0.9519 | 0.5 |
| Schistosoma mansoni | galactokinase | 0.0069 | 0.0206 | 0.0206 |
| Mycobacterium ulcerans | galactokinase | 0.0125 | 0.4368 | 0.4588 |
| Plasmodium vivax | 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative | 0.0141 | 0.5569 | 0.5 |
| Mycobacterium ulcerans | hypothetical protein | 0.0105 | 0.2903 | 0.305 |
| Trypanosoma brucei | polo-like protein kinase | 0.02 | 1 | 1 |
| Mycobacterium tuberculosis | Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) | 0.0141 | 0.5569 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.02 | 1 | 1 |
| Loa Loa (eye worm) | PLK/PLK1 protein kinase | 0.02 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.02 | 1 | 1 |
| Toxoplasma gondii | GHMP kinase, N-terminal domain-containing protein | 0.0069 | 0.0206 | 1 |
| Treponema pallidum | hypothetical protein | 0.0194 | 0.9519 | 1 |
| Schistosoma mansoni | kinase | 0.0102 | 0.263 | 0.263 |
| Trypanosoma cruzi | galactokinase, putative | 0.0125 | 0.4368 | 0.2292 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.02 | 1 | 1 |
| Mycobacterium tuberculosis | Probable galactokinase GalK (galactose kinase) | 0.0125 | 0.4368 | 0.7843 |
| Wolbachia endosymbiont of Brugia malayi | 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | 0.0194 | 0.9519 | 0.5 |
| Onchocerca volvulus | Serine\/threonine kinase homolog | 0.02 | 1 | 0.5 |
| Plasmodium falciparum | 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative | 0.0141 | 0.5569 | 0.5 |
| Trypanosoma cruzi | galactokinase, putative | 0.0125 | 0.4368 | 0.2292 |
| Echinococcus multilocularis | serine:threonine protein kinase PLK1 | 0.02 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.02 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.02 | 1 | 1 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.02 | 1 | 1 |
| Entamoeba histolytica | serine/threonine protein kinase, putative | 0.02 | 1 | 1 |
| Chlamydia trachomatis | 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | 0.0163 | 0.7243 | 0.5 |
| Echinococcus granulosus | serine:threonine protein kinase PLK1 | 0.02 | 1 | 1 |
| Leishmania major | galactokinase-like protein | 0.0125 | 0.4368 | 0.4368 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0099 | 0.2433 | 0.2273 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.02 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0099 | 0.2433 | 0.2273 |
| Echinococcus granulosus | N acetylgalactosamine kinase | 0.0069 | 0.0206 | 0.0206 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.02 | 1 | 1 |
| Echinococcus granulosus | galactokinase | 0.0125 | 0.4368 | 0.4368 |
| Trypanosoma cruzi | polo-like protein kinase, putative | 0.02 | 1 | 1 |
| Leishmania major | protein kinase, putative,polo-like protein kinase, putative | 0.02 | 1 | 1 |
| Mycobacterium ulcerans | 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | 0.0194 | 0.9519 | 1 |
| Echinococcus multilocularis | N acetylgalactosamine kinase | 0.0069 | 0.0206 | 0.0206 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.02 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 39 % | Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay relative to isoproterenol | ChEMBL. | 20181479 |
| EC50 (functional) | = 978 nM | Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay | ChEMBL. | 20181479 |
| IC50 (binding) | = 0.7 uM | Displacement of [125I]cyanopindolol from human beta 1 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter | ChEMBL. | 20181479 |
| IC50 (binding) | = 16 uM | Displacement of [125I]cyanopindolol from human beta 2 adrenergic receptor expressed in CHO cells at 10 uM after 3 to 4 hrs by scintillation counter | ChEMBL. | 20181479 |
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: CHEMBL1089052
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.