Detailed information for compound 955686

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.818 | Formula: C23H14ClF3N2O2
  • H donors: 0 H acceptors: 2 LogP: 4.43 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C12N(CCN1C(=O)c1c2cccc1)C(=O)c1cc(F)c(c(c1)F)F
  • InChi: 1S/C23H14ClF3N2O2/c24-15-7-5-14(6-8-15)23-17-4-2-1-3-16(17)22(31)29(23)10-9-28(23)21(30)13-11-18(25)20(27)19(26)12-13/h1-8,11-12H,9-10H2
  • InChiKey: JBRRXZLZNFIWHQ-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
Schistosoma mansoni o-methyltransferase 0.0182 0.0945 0.9605
Entamoeba histolytica hypothetical protein 0.008 0.0356 0.5
Plasmodium vivax SET domain protein, putative 0.0033 0.0087 1
Onchocerca volvulus 0.0182 0.0945 0.6477
Brugia malayi Pre-SET motif family protein 0.0033 0.0087 0.0708
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.008 0.0356 0.0539
Brugia malayi hypothetical protein 0.008 0.0356 0.2902
Echinococcus multilocularis geminin 0.0188 0.098 0.1787
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0087 0.0078
Brugia malayi hypothetical protein 0.0028 0.0057 0.0466
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0215 0.1347
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0114 0.0928
Entamoeba histolytica hypothetical protein 0.008 0.0356 0.5
Schistosoma mansoni o-methyltransferase 0.0182 0.0945 0.9605
Schistosoma mansoni hypothetical protein 0.008 0.0356 0.3016
Loa Loa (eye worm) hypothetical protein 0.0038 0.0114 0.0485
Brugia malayi O-methyltransferase 0.0182 0.0945 0.7697
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0189 0.0203
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0182 0.0945 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0057 0.5
Echinococcus granulosus geminin 0.0188 0.098 1
Entamoeba histolytica hypothetical protein 0.008 0.0356 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0189 0.1138
Onchocerca volvulus 0.0182 0.0945 0.6477
Schistosoma mansoni o-methyltransferase 0.0182 0.0945 0.9605
Schistosoma mansoni hypothetical protein 0.0038 0.0114 0.0303
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0189 0.1123
Brugia malayi O-methyltransferase family protein 0.0182 0.0945 0.7697
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0215 0.175
Brugia malayi Pre-SET motif family protein 0.0231 0.1227 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0215 0.175
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0189 0.1207
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0189 0.1138
Onchocerca volvulus 0.0263 0.1411 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0087 0.0254
Brugia malayi O-methyltransferase family protein 0.0182 0.0945 0.7697
Loa Loa (eye worm) hypothetical protein 0.0055 0.0215 0.1347
Brugia malayi O-methyltransferase family protein 0.0182 0.0945 0.7697
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0189 0.1138
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0189 0.0203
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0182 0.0945 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.008 0.0356 0.307
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0057 0.5
Leishmania major hypothetical protein, conserved 0.0028 0.0057 0.5
Schistosoma mansoni transcription factor LCR-F1 0.008 0.0356 0.3016
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0189 0.1207
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.1572 0.8951 1
Schistosoma mansoni hypothetical protein 0.0188 0.098 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0057 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.09 0.5083 1
Trichomonas vaginalis set domain proteins, putative 0.0263 0.1411 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0231 0.1227 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0057 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.0945 0.7584
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0057 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0189 0.1536
Entamoeba histolytica hypothetical protein 0.008 0.0356 0.5
Schistosoma mansoni o-methyltransferase 0.0182 0.0945 0.9605
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0087 1
Loa Loa (eye worm) O-methyltransferase 0.0182 0.0945 0.7584
Schistosoma mansoni hypothetical protein 0.0188 0.098 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.21 Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay ChEMBL. 25542588
IC50 (functional) = 0.61 uM Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay ChEMBL. 25542588

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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