Detailed information for compound 1189090

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.46 | Formula: C21H29NO3
  • H donors: 4 H acceptors: 3 LogP: 3.32 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccc(cc1)CC(NCC(c1ccc(c(c1)CO)O)O)(C)C
  • InChi: 1S/C21H29NO3/c1-4-15-5-7-16(8-6-15)12-21(2,3)22-13-20(25)17-9-10-19(24)18(11-17)14-23/h5-11,20,22-25H,4,12-14H2,1-3H3
  • InChiKey: INKVULNHJBATSM-UHFFFAOYSA-N  


Substructure search Similarity search

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 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
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.004 0.0894 0.5
Schistosoma mansoni hypothetical protein 0.004 0.0941 0.0056
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0894 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0.0894 1
Echinococcus granulosus tar DNA binding protein 0.0075 0.3211 0.2545
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0153 0.837 0.9027
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0941 0.0941
Schistosoma mansoni hypothetical protein 0.0166 0.9176 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.004 0.0894 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0894 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.004 0.0894 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0178 1 1
Loa Loa (eye worm) RNA binding protein 0.0075 0.3211 0.3211
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.2164 0.2164
Loa Loa (eye worm) hypothetical protein 0.0059 0.2164 0.2164
Onchocerca volvulus 0.0103 0.5066 1
Brugia malayi RNA binding protein 0.0075 0.3211 0.3211
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3211 0.2798
Echinococcus multilocularis lysosomal alpha glucosidase 0.0178 1 1
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3211 0.2798
Echinococcus granulosus lysosomal alpha glucosidase 0.0178 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0 0.5
Leishmania major alpha glucosidase II subunit, putative 0.004 0.0894 1
Echinococcus multilocularis geminin 0.0166 0.9176 0.9095
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0894 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.2164 0.2164
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.004 0.0894 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0075 0.3211 0.3211
Trichomonas vaginalis maltase-glucoamylase, putative 0.004 0.0894 0.5
Echinococcus multilocularis tar DNA binding protein 0.0075 0.3211 0.2545
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0894 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0075 0.3211 0.3211
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0 0.5
Loa Loa (eye worm) TAR-binding protein 0.0075 0.3211 0.3211
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0894 0.5
Schistosoma mansoni alpha-glucosidase 0.0153 0.837 0.9027
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3211 0.2798
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3211 0.2798
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0894 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0 0.5
Trypanosoma brucei glucosidase, putative 0.004 0.0894 0.5
Brugia malayi TAR-binding protein 0.0075 0.3211 0.3211
Echinococcus multilocularis lysosomal alpha glucosidase 0.0178 1 1
Schistosoma mansoni hypothetical protein 0.0166 0.9176 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.004 0.0894 0.5
Trichomonas vaginalis sucrase-isomaltase, putative 0.004 0.0894 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.2164 0.2164
Echinococcus granulosus geminin 0.0166 0.9176 0.9095
Loa Loa (eye worm) hypothetical protein 0.004 0.0941 0.0941
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.004 0.0894 0.0894
Schistosoma mansoni tar DNA-binding protein 0.0075 0.3211 0.2798
Brugia malayi Glycosyl hydrolases family 31 protein 0.004 0.0894 0.0894
Mycobacterium ulcerans hypothetical protein 0.0026 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 170 nM Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation ChEMBL. 19875286
EC50 (functional) > 10000 nM Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation ChEMBL. 19875286
Intrinsic activity (functional) = 15 % Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation relative to isoprenaline ChEMBL. 19875286
Intrinsic activity (functional) = 21 % Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation relative to isoprenaline ChEMBL. 19875286

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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