Detailed information for compound 1849504

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 731.341 | Formula: C37H51ClN4O7S
  • H donors: 6 H acceptors: 6 LogP: 6.44 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(Nc1cc(C)ccc1c1ccc(c(c1)Cl)O)OC1CCN(CC1)CCCCCCCCCNC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
  • InChi: 1S/C37H51ClN4O7S/c1-26-10-13-30(27-11-14-34(43)31(38)23-27)32(22-26)40-37(46)49-29-16-20-42(21-17-29)19-9-7-5-3-4-6-8-18-39-25-36(45)28-12-15-35(44)33(24-28)41-50(2,47)48/h10-15,22-24,29,36,39,41,43-45H,3-9,16-21,25H2,1-2H3,(H,40,46)/t36-/m0/s1
  • InChiKey: QUPPZULLRXQLGP-BHVANESWSA-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 No references
Homo sapiens adrenoceptor beta 1 Starlite/ChEMBL No references
Homo sapiens cholinergic receptor, muscarinic 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133264 All targets in OG5_133264
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 granulosus maternal embryonic leucine zipper kinase 0.1145 0.5292 1
Schistosoma mansoni serine/threonine kinase 0.1711 1 1
Schistosoma mansoni serine/threonine protein kinase 0.057 0.0512 0.0037
Echinococcus multilocularis calcium activated potassium channel 0.057 0.0512 0.0074
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.057 0.0512 0.0074
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.1145 0.5292 1
Schistosoma mansoni serine/threonine protein kinase 0.057 0.0512 0.0037
Loa Loa (eye worm) hypothetical protein 0.0566 0.0477 0.0477
Trichomonas vaginalis CAMK family protein kinase 0.1711 1 1
Schistosoma mansoni serine/threonine protein kinase 0.057 0.0512 0.0037
Schistosoma mansoni serine/threonine protein kinase 0.057 0.0512 0.0037
Schistosoma mansoni serine/threonine protein kinase 0.057 0.0512 0.0037
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.057 0.0512 0.0074
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.1711 1 1

Activities

Activity type Activity value Assay description Source Reference
Drug metabolism (ADMET) = 6 microL/min/mg Drug metabolism of the compound in human liver microsomes assessed as glucuronidation in absence of NADPH and presence of microsomal activator Brij58 and UDPGA ChEMBL. No reference
EC50 (functional) = 14 nM Agonist activity at human beta-2 adrenoceptor expressed in CHO cells assessed as stimulation of intracellular cAMP production ChEMBL. No reference
EC50 (binding) > 10 uM Agonist activity at beta-1 adrenoceptor (unknown origin) ChEMBL. No reference
Ki (binding) = 2 nM Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor ChEMBL. No reference

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

No literature references available for this target.

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