Detailed information for compound 282062

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 593.78 | Formula: C32H43N5O4S
  • H donors: 3 H acceptors: 5 LogP: 4.36 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC(CN1CCN(C1=O)c1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CCNC[C@@H](c1cccnc1)O)(C)C
  • InChi: 1S/C32H43N5O4S/c1-4-5-17-32(2,3)24-36-20-21-37(31(36)39)28-12-14-29(15-13-28)42(40,41)35-27-10-8-25(9-11-27)16-19-34-23-30(38)26-7-6-18-33-22-26/h6-15,18,22,30,34-35,38H,4-5,16-17,19-21,23-24H2,1-3H3/t30-/m0/s1
  • InChiKey: JWEKMVPNQIFETE-PMERELPUSA-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 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
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0313 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0262 0.8064 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0262 0.8064 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0262 0.8064 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0262 0.8064 0.5
Toxoplasma gondii methionine aminopeptidase 0.0262 0.8064 0.8064
Treponema pallidum methionine aminopeptidase (map) 0.0262 0.8064 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0313 1 1
Mycobacterium ulcerans methionine aminopeptidase 0.0262 0.8064 0.5
Trypanosoma brucei methionine aminopeptidase, putative 0.0313 1 1
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0262 0.8064 0.8064
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0262 0.8064 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0313 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0313 1 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0262 0.8064 0.8064
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0313 1 1
Toxoplasma gondii methionine aminopeptidase 0.0313 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0313 1 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0262 0.8064 0.5
Loa Loa (eye worm) methionine aminopeptidase type I 0.0313 1 0.5
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0262 0.8064 0.8064
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0313 1 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0313 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0262 0.8064 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0262 0.8064 0.5
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0313 1 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0262 0.8064 0.5

Activities

Activity type Activity value Assay description Source Reference
Activation (functional) = 67 % Agonistic activity towards Beta-3 adrenergic receptor was measured as adenylyl cyclase activation given as % of the maximal stimulation with isoproterenol ChEMBL. 10201842
Activation (functional) = 67 % Agonistic activity towards Beta-3 adrenergic receptor was measured as adenylyl cyclase activation given as % of the maximal stimulation with isoproterenol ChEMBL. 10201842
EC50 (functional) = 5.9 nM Agonist activity towards Beta-3 adrenergic receptor ChEMBL. 10201842
EC50 (functional) = 5.9 nM Agonist activity towards Beta-3 adrenergic receptor ChEMBL. 10201842
IC50 (binding) = 5000 nM Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]-iodocyanopindolol ChEMBL. 10201842
IC50 (binding) = 5000 nM Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]-iodocyanopindolol ChEMBL. 10201842
IC50 (binding) = 8500 nM Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 1251-iodocyanopindolol ChEMBL. 10201842
IC50 (binding) = 8500 nM Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 1251-iodocyanopindolol ChEMBL. 10201842

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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