Detailed information for compound 1017925

Basic information

Technical information
  • TDR Targets ID: 1017925
  • Name: N-[(2-chloro-4-hydroxyphenyl)methyl]-2-[3-[2- [[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfon amidophenyl)ethyl]amino]-2-methylpropyl]pheny l]acetamide
  • MW: 576.104 | Formula: C28H34ClN3O6S
  • H donors: 6 H acceptors: 6 LogP: 2.81 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(Cc1cccc(c1)CC(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)(C)C)NCc1ccc(cc1Cl)O
  • InChi: 1S/C28H34ClN3O6S/c1-28(2,31-17-26(35)20-8-10-25(34)24(13-20)32-39(3,37)38)15-19-6-4-5-18(11-19)12-27(36)30-16-21-7-9-22(33)14-23(21)29/h4-11,13-14,26,31-35H,12,15-17H2,1-3H3,(H,30,36)/t26-/m0/s1
  • InChiKey: SMZMQFAPMPRASR-SANMLTNESA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-chloro-4-hydroxy-phenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamido-phenyl)ethyl]amino]-2-methyl-propyl]phenyl]acetamide
  • N-(2-chloro-4-hydroxy-benzyl)-2-[3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonamido-phenyl)ethyl]amino]-2-methyl-propyl]phenyl]acetamide
  • N-[(2-chloro-4-hydroxy-phenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methylsulfonylamino)phenyl]ethyl]amino]-2-methyl-propyl]phenyl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Echinococcus granulosus furin 0.0149 0.4103 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0091 0.1996 0.6515
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0313 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0165 0.4667 0.5
Loa Loa (eye worm) endoprotease bli-4 0.0149 0.4103 1
Echinococcus granulosus neuroendocrine convertase 2 0.0094 0.2107 0.5135
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0091 0.1996 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0149 0.4103 1
Brugia malayi celfurPC protein 0.012 0.3064 0.4795
Loa Loa (eye worm) hypothetical protein 0.0149 0.4103 1
Echinococcus multilocularis neuroendocrine convertase 2 0.0094 0.2107 0.6877
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0148 0.4064 0.3871
Echinococcus multilocularis 0.012 0.3064 1
Giardia lamblia High cysteine membrane protein Group 2 0.0055 0.0727 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0091 0.1996 0.4865
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0091 0.1996 1
Mycobacterium ulcerans hypothetical protein 0.0165 0.4667 0.5
Toxoplasma gondii hypothetical protein 0.005 0.0549 0.5
Brugia malayi endoprotease bli-4 precursor 0.0149 0.4103 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0313 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0662 0.0358
Schistosoma mansoni furin-1 (S08 family) 0.0065 0.1068 0.2603
Loa Loa (eye worm) hypothetical protein 0.0058 0.0838 0.2043
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0313 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0148 0.4064 0.3871

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.02 nM Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO cells assessed as elevation in cAMP level after 1 hr by flashplate method ChEMBL. 20804199

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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