Detailed information for compound 1560161

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 506.345 | Formula: C21H17BrFN3O4S
  • H donors: 1 H acceptors: 4 LogP: 4.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(c(c1)Br)Cn1cc(c2c1cccc2)S(=O)(=O)CC(=O)Nc1noc(c1)C
  • InChi: 1S/C21H17BrFN3O4S/c1-13-8-20(25-30-13)24-21(27)12-31(28,29)19-11-26(18-5-3-2-4-16(18)19)10-14-6-7-15(23)9-17(14)22/h2-9,11H,10,12H2,1H3,(H,24,25,27)
  • InChiKey: IKYPAQZBPKROPX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Muscarinic acetylcholine receptor M1 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus aldo keto reductase 0.0104 0.495 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Schistosoma mansoni pol-related 0.0104 0.495 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0104 0.495 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Onchocerca volvulus 0.0104 0.495 1
Loa Loa (eye worm) oxidoreductase 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Echinococcus granulosus aldo keto reductase 0.0104 0.495 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0179 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0104 0.495 0.495
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0104 0.495 0.495
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Mycobacterium leprae Conserved hypothetical protein 0.0074 0.2931 0.2931
Mycobacterium ulcerans oxidoreductase 0.0104 0.495 0.495
Trichomonas vaginalis hypothetical protein 0.0179 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0104 0.495 0.495
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0104 0.495 1
Leishmania major prostaglandin f synthase, putative 0.0104 0.495 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0104 0.495 0.495
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Plasmodium falciparum enoyl-acyl carrier reductase 0.0179 1 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0179 1 1
Schistosoma mansoni aldo-keto reductase 0.0104 0.495 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0179 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0104 0.495 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0104 0.495 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0104 0.495 1
Echinococcus granulosus aldehyde reductase 0.0074 0.2931 0.5922
Loa Loa (eye worm) oxidoreductase 0.0104 0.495 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0104 0.495 0.495
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0104 0.495 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Echinococcus multilocularis aldehyde reductase 0.0074 0.2931 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Echinococcus granulosus aldo keto reductase 0.0104 0.495 1
Trypanosoma cruzi aldo-keto reductase 0.0104 0.495 1
Entamoeba histolytica aldose reductase, putative 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase 0.0104 0.495 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0179 1 1
Schistosoma mansoni aldo-keto reductase 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase 0.0104 0.495 1
Leishmania major aldo-keto reductase-like protein 0.0104 0.495 1
Toxoplasma gondii aldose reductase, putative 0.0104 0.495 0.495
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0104 0.495 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Loa Loa (eye worm) oxidoreductase 0.0104 0.495 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0104 0.495 1
Onchocerca volvulus 0.0104 0.495 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0104 0.495 0.495
Trypanosoma brucei prostaglandin f synthase 0.0104 0.495 1
Loa Loa (eye worm) oxidoreductase 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0104 0.495 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0179 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0179 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0104 0.495 1
Giardia lamblia Aldose reductase 0.0104 0.495 0.5
Giardia lamblia Aldose reductase 0.0104 0.495 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0104 0.495 0.495
Entamoeba histolytica aldose reductase, putative 0.0104 0.495 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0104 0.495 0.495
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Onchocerca volvulus 0.0104 0.495 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Entamoeba histolytica aldose reductase, putative 0.0104 0.495 1
Echinococcus multilocularis aldo keto reductase 0.0104 0.495 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0104 0.495 1
Echinococcus granulosus hypothetical protein 0.0104 0.495 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0104 0.495 1
Onchocerca volvulus 0.0104 0.495 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0104 0.495 1
Loa Loa (eye worm) oxidoreductase 0.0104 0.495 1
Onchocerca volvulus 0.0104 0.495 1
Trypanosoma brucei aldo-keto reductase, putative 0.0104 0.495 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0104 0.495 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0104 0.495 0.495
Echinococcus multilocularis aldo keto reductase 0.0104 0.495 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.495 1
Onchocerca volvulus 0.0104 0.495 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 10 uM Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay ChEMBL. 21194936

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

No literature references available for this target.

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