Detailed information for compound 205276

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 578.475 | Formula: C25H28BrN3O6S
  • H donors: 5 H acceptors: 5 LogP: 2.7 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)[C@@](C(=O)Nc1cccc(c1)Br)(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C
  • InChi: 1S/C25H28BrN3O6S/c1-25(17-8-10-20(35-2)11-9-17,24(32)28-19-6-4-5-18(26)14-19)27-15-23(31)16-7-12-22(30)21(13-16)29-36(3,33)34/h4-14,23,27,29-31H,15H2,1-3H3,(H,28,32)/t23-,25-/m0/s1
  • InChiKey: WJPBDBZUIQSPFO-ZCYQVOJMSA-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 3 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
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0804 0.3369 0.5
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0933 0.4148 0.6415
Echinococcus multilocularis integrin alpha ps 0.0553 0.1851 0.4231
Schistosoma mansoni integrin alpha 0.1234 0.5963 1
Echinococcus granulosus integrin beta 2 0.0461 0.1295 0.2879
Brugia malayi Integrin alpha pat-2 precursor 0.1234 0.5963 1
Echinococcus multilocularis integrin alpha 3 0.0946 0.4223 1
Loa Loa (eye worm) hypothetical protein 0.0681 0.2621 0.2539
Loa Loa (eye worm) hypothetical protein 0.0933 0.4148 0.4082
Brugia malayi Integrin beta pat-3 precursor 0.0622 0.2269 0.2706
Echinococcus granulosus integrin alpha ps 0.0553 0.1851 0.4231
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0851 0.365 0.5
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0851 0.365 0.8607
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0851 0.365 0.5
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0804 0.3369 0.5
Schistosoma mansoni integrin alpha-ps 0.0553 0.1851 0.2973
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0851 0.365 0.6048
Schistosoma mansoni integrin alpha-ps 0.0288 0.0249 0.0236
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0329 0.0498 0.0942
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0851 0.365 0.5
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0851 0.365 0.5
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0693 0.2697 0.6289
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0851 0.365 0.5
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0804 0.3369 0.5
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.0851 0.365 0.5433
Loa Loa (eye worm) integrin beta-2 0.0622 0.2269 0.2183
Echinococcus multilocularis integrin alpha ps 0.0553 0.1851 0.4231
Loa Loa (eye worm) hypothetical protein 0.0395 0.0899 0.0797
Echinococcus multilocularis integrin beta 2 0.0461 0.1295 0.2879
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0851 0.365 0.5
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0851 0.365 0.8607
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0851 0.365 0.3579
Schistosoma mansoni integrin beta subunit 0.0366 0.0723 0.1047
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0851 0.365 0.5
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0804 0.3369 1
Loa Loa (eye worm) hypothetical protein 0.0968 0.4361 0.4298
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0851 0.365 1
Echinococcus granulosus integrin alpha 3 0.0946 0.4223 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0329 0.0498 0.0942
Loa Loa (eye worm) hypothetical protein 0.0288 0.0249 0.014
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0804 0.3369 0.5
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0693 0.2697 0.6289

Activities

Activity type Activity value Assay description Source Reference
clogP = 2.85 Calculated partition coefficient (clogP) (AlogP) ChEMBL. 15177466
Delta FFA (functional) = 0.37 Tested in vivo for its ability to produce significant elevation in free fatty acid (FFA) in african green monkeys after 0.1 mg/kg (iv) administration ChEMBL. 15177466
Delta HR (functional) = 11 Tested in vivo for its effect on tachycardia (HR) in african green monkeys after 0.1 mg/kg (iv) administration ChEMBL. 15177466
Delta K (functional) = 0.1 Tested in vivo for its ability to decrease in serum K+ concentrations in african green monkeys after 0.1 mg/kg (iv) administration ChEMBL. 15177466
EC50 (binding) = 13700 Effective concentration required for inhibitory activity towards human beta-1 adrenergic receptor ChEMBL. 15177466
EC50 (binding) = 13700 Effective concentration required for inhibitory activity towards human beta-1 adrenergic receptor ChEMBL. 15177466
IA (functional) = 50 % Intrinsic activity was determined using spontaneously beating guinea pig atria by measuring contraction acceleration relative to isoproterenol response ChEMBL. 15177466
Ki (binding) = 19 nM Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells ChEMBL. 15177466
Ki (binding) = 19 nM Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells ChEMBL. 15177466
Selectivity (binding) = 54 Ratio of binding affinity for beta-1 adrenergic receptor to that of beta-3 adrenergic receptor ChEMBL. 15177466
Selectivity (binding) = 116 Ratio of binding affinity for beta-2 adrenergic receptor to that of beta-3 adrenergic receptor ChEMBL. 15177466

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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