Detailed information for compound 927853

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.522 | Formula: C22H25FN4O3S
  • H donors: 1 H acceptors: 4 LogP: 2.62 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)[nH]nc2)Cc1ccccc1F
  • InChi: 1S/C22H25FN4O3S/c1-2-26(15-18-5-3-4-6-20(18)23)22(28)16-9-11-27(12-10-16)31(29,30)19-8-7-17-14-24-25-21(17)13-19/h3-8,13-14,16H,2,9-12,15H2,1H3,(H,24,25)
  • InChiKey: HIWZTEUMSAOLTJ-UHFFFAOYSA-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 cholinergic receptor, muscarinic 5 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
Loa Loa (eye worm) carbonic anhydrase 3 0.0144 0 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1149 0.7754 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0597 0.3493 1
Onchocerca volvulus Putative sulfate transporter 0.0241 0.075 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0144 0 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.057 0.3285 0.3344
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0144 0 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0144 0 0.5
Schistosoma mansoni carbonic anhydrase 0.0597 0.3493 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0306 0.1247 0.031
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0144 0 0.5
Leishmania major carbonic anhydrase family protein, putative 0.0597 0.3493 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0144 0 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0144 0 0.5
Entamoeba histolytica carbonic anhydrase, putative 0.0597 0.3493 0.5
Onchocerca volvulus 0.0241 0.075 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0144 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.144 1 0.5
Echinococcus granulosus carbonic anhydrase II 0.0144 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.144 1 0.5

Activities

Activity type Activity value Assay description Source Reference
%max (functional) = 84 % Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay relative to acetylcholine ChEMBL. 25147929
EC50 (functional) = 5.67 Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay ChEMBL. 25147929
EC50 (functional) = 2.1 uM Positive allosteric modulator activity at human muscarinic acetylcholine receptor subtype 5 expressed in CHO cells by calcium mobilization assay ChEMBL. 25147929

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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