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 3 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 1 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 2, surface 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
Schistosoma mansoni kinase 0.0102 0.263 0.263
Entamoeba histolytica serine/threonine protein kinase, putative 0.02 1 1
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
Trypanosoma cruzi polo-like protein kinase, putative 0.02 1 1
Trichomonas vaginalis CAMK family protein kinase 0.02 1 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.02 1 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.02 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0099 0.2433 0.2273
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0163 0.7243 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.02 1 1
Plasmodium vivax 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0141 0.5569 0.5
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0194 0.9519 0.5
Mycobacterium ulcerans galactokinase 0.0125 0.4368 0.4588
Echinococcus granulosus serine:threonine protein kinase PLK1 0.02 1 1
Trichomonas vaginalis CAMK family protein kinase 0.02 1 1
Echinococcus granulosus N acetylgalactosamine kinase 0.0069 0.0206 0.0206
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0194 0.9519 1
Schistosoma mansoni galactokinase 0.0069 0.0206 0.0206
Echinococcus granulosus galactokinase 0.0125 0.4368 0.4368
Echinococcus multilocularis galactokinase 0.0125 0.4368 0.4368
Onchocerca volvulus Serine\/threonine kinase homolog 0.02 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0105 0.2903 0.305
Trichomonas vaginalis CAMK family protein kinase 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
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
Plasmodium falciparum 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, putative 0.0141 0.5569 0.5
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0125 0.4368 0.7843
Echinococcus multilocularis N acetylgalactosamine kinase 0.0069 0.0206 0.0206
Trichomonas vaginalis CAMK family protein kinase 0.02 1 1
Trypanosoma cruzi galactokinase, putative 0.0125 0.4368 0.2292
Trichomonas vaginalis CAMK family protein kinase 0.02 1 1
Trypanosoma cruzi galactokinase, putative 0.0125 0.4368 0.2292
Trypanosoma brucei polo-like 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
Giardia lamblia Kinase, PLK 0.02 1 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.02 1 1
Schistosoma mansoni serine/threonine protein kinase 0.02 1 1
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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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