Detailed information for compound 1524765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.894 | Formula: C21H17ClFN3O4S
  • H donors: 1 H acceptors: 4 LogP: 4.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CS(=O)(=O)c1cn(c2c1cccc2)Cc1cccc(c1F)Cl)Nc1noc(c1)C
  • InChi: 1S/C21H17ClFN3O4S/c1-13-9-19(25-30-13)24-20(27)12-31(28,29)18-11-26(17-8-3-2-6-15(17)18)10-14-5-4-7-16(22)21(14)23/h2-9,11H,10,12H2,1H3,(H,24,25,27)
  • InChiKey: ZFGKEGUIBNPNLD-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 %
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 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.1057 0.1139 0.444
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.0265 1
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.0265 1
Onchocerca volvulus 0.1864 0.2324 0.5
Plasmodium falciparum diacylglycerol O-acyltransferase 0.1057 0.1139 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.1864 0.2324 1
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.0265 1
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.0265 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.1057 0.1139 0.0778
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.0265 1
Brugia malayi diacylglycerol acyltransferase 0.1057 0.1139 0.0778
Brugia malayi diacylglycerol acyltransferase family protein 0.1864 0.2324 0.2011
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.1057 0.1139 0.0965
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.1057 0.1139 0.444
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.1864 0.2324 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.1057 0.1139 0.0778
Loa Loa (eye worm) hypothetical protein 0.709 1 1
Mycobacterium ulcerans hypothetical protein 0.0413 0.0192 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.1057 0.1139 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.0265 1
Schistosoma mansoni alpha-13-mannosyl-glycoprotein beta-1 2-n-acetylglucosaminyltransferase 0.0548 0.0391 0.0203
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.0265 1
Toxoplasma gondii dgat2l1-prov protein 0.1864 0.2324 1
Loa Loa (eye worm) hypothetical protein 0.088 0.0878 0.0506
Loa Loa (eye worm) diacylglycerol acyltransferase 0.1864 0.2324 0.2011
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.709 1 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.1864 0.2324 0.2173
Loa Loa (eye worm) diacylglycerol acyltransferase 0.1057 0.1139 0.0778
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.709 1 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.709 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0463 0.0265 1
Leishmania major diacylglycerol acyltransferase, putative 0.1864 0.2324 1
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.1864 0.2324 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 56 % Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay relative to acetylcholine ChEMBL. 21194936
EC50 (functional) = 5.1 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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