Detailed information for compound 1597419

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.556 | Formula: C25H26FN3O3S
  • H donors: 5 H acceptors: 3 LogP: 2.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](c1ccc(c2c1sc(=O)[nH]2)O)CNCCc1cccc(c1)CNCc1ccccc1F
  • InChi: 1S/C25H26FN3O3S/c26-20-7-2-1-6-18(20)14-28-13-17-5-3-4-16(12-17)10-11-27-15-22(31)19-8-9-21(30)23-24(19)33-25(32)29-23/h1-9,12,22,27-28,30-31H,10-11,13-15H2,(H,29,32)/t22-/m0/s1
  • InChiKey: QFGOTCHUFZRMMD-QFIPXVFZSA-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 1 Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1D Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 2, surface Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
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
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0712 1 0.5
Trichomonas vaginalis hypothetical protein 0.0712 1 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0712 1 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0712 1 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0712 1 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0712 1 0.5
Plasmodium falciparum enoyl-acyl carrier reductase 0.0712 1 0.5
Schistosoma mansoni amine GPCR 0.0211 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0712 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 9.2 Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry ChEMBL. 22079756
IC50 (binding) = 6.2 Displacement of radiolabeled spiperone from dopamine D2 receptor ChEMBL. 22079756
IC50 (binding) = 7.1 Displacement of radiolabeled Prazosin from alpha1D adrenoceptor ChEMBL. 22079756
IC50 (binding) = 8.2 Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor ChEMBL. 22079756
IC50 (binding) = 9 Displacement of radiolabeled iodocyanopindolol from recombinant beta2 adrenoceptor ChEMBL. 22079756
Intrinsic activity (functional) = 0.9 Agonist activity at human beta2 adrenoceptor expressed in H292 cells assessed as increase in cAMP accumulation after 60 mins by spectrophotometry relative to formoterol ChEMBL. 22079756

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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