Detailed information for compound 1090878

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.376 | Formula: C23H16FNO3
  • H donors: 1 H acceptors: 3 LogP: 5.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cn(Cc2ccc(cc2)c2ccccc2)c2c(c1=O)c(F)ccc2
  • InChi: 1S/C23H16FNO3/c24-19-7-4-8-20-21(19)22(26)18(23(27)28)14-25(20)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-12,14H,13H2,(H,27,28)
  • InChiKey: DTOUHNVAVIMSRE-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 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
Schistosoma mansoni ferritin 0.001 0.0371 0.0371
Brugia malayi Nuclear hormone receptor-like 1 0.0019 1 1
Schistosoma mansoni ferritin 0.001 0.0371 0.0371
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0019 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0019 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0019 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0019 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 1 1
Schistosoma mansoni thyroid hormone receptor 0.0019 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0019 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0019 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0019 1 1
Trichomonas vaginalis ferritin, putative 0.001 0.0371 0.5
Schistosoma mansoni ferritin light chain 0.001 0.0371 0.0371
Loa Loa (eye worm) hypothetical protein 0.0019 1 1
Echinococcus multilocularis ferritin 0.001 0.0371 0.0371
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0019 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0019 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0019 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0019 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0019 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0019 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 1 1
Echinococcus granulosus FTZ F1 alpha 0.0019 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0019 1 1
Echinococcus granulosus ferritin 0.001 0.0371 0.0371
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0019 1 1
Echinococcus granulosus expressed protein 0.001 0.0371 0.0371
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0019 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0019 1 1
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0371 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0019 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0019 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0019 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 1 1
Brugia malayi nuclear receptor NHR-88 0.0019 1 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.0371 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0019 1 1
Onchocerca volvulus 0.0019 1 0.5
Schistosoma mansoni ferritin 0.001 0.0371 0.0371
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0019 1 1
Schistosoma mansoni apoferritin-2 0.001 0.0371 0.0371
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0019 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0019 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0019 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0019 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0019 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0019 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0019 1 0.5
Schistosoma mansoni ferritin light chain 0.001 0.0371 0.0371
Echinococcus multilocularis thyroid hormone receptor alpha 0.0019 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0019 1 1
Schistosoma mansoni ferritin 0.001 0.0371 0.0371
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0019 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0019 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0019 1 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0371 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0019 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0019 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0019 1 1
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.0371 0.5
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.0371 0.5
Echinococcus multilocularis expressed protein 0.001 0.0371 0.0371
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0019 1 1
Schistosoma mansoni apoferritin-2 0.001 0.0371 0.0371
Loa Loa (eye worm) hypothetical protein 0.0019 1 1
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0371 0.5
Brugia malayi steroid hormone receptor 0.0019 1 1
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.0371 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0019 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0019 1 1
Schistosoma mansoni nuclear hormone receptor 0.0019 1 1
Schistosoma mansoni thyroid hormone receptor 0.0019 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0019 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0019 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0019 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0019 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0019 1 1
Brugia malayi nuclear hormone receptor 0.0019 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0019 1 1
Schistosoma mansoni coup transcription factor 0.0019 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0019 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 84 nM Positive allosteric modulation activity at muscarinic M1 receptor ChEMBL. 22148748
IP (functional) = 84 nM Allosteric modulation of human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced calcium mobilization by FLIPR assay ChEMBL. 20004574
PPB (ADMET) = 99.2 % Plasma protein binding in human serum by equilibrium dialysis method ChEMBL. 20004574

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

2 literature references were collected for this gene.

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