Detailed information for compound 1560162

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.546 | Formula: C25H23N5O4S
  • H donors: 1 H acceptors: 5 LogP: 3.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1onc(c1)NC(=O)CS(=O)(=O)c1cn(c2c1cccc2)Cc1cccc(c1)c1cnn(c1)C
  • InChi: 1S/C25H23N5O4S/c1-17-10-24(28-34-17)27-25(31)16-35(32,33)23-15-30(22-9-4-3-8-21(22)23)13-18-6-5-7-19(11-18)20-12-26-29(2)14-20/h3-12,14-15H,13,16H2,1-2H3,(H,27,28,31)
  • InChiKey: TZIKFMKFKQMKDH-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
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
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 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Echinococcus granulosus biogenic amine 5HT 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH2 domain containing protein 0.0116 0.1909 0.1909
Loa Loa (eye worm) hypothetical protein 0.0062 0.0871 0.0703
Brugia malayi prolyl oligopeptidase family protein 0.0129 0.2159 0.2159
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0051 0.066 0.242
Brugia malayi Ets-domain containing protein 0.0076 0.1139 0.1139
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0243 0.4339 1
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0537 1 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.019 0.3333 0.2697
Trypanosoma brucei prolyl endopeptidase 0.0129 0.2159 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1909 0.1759
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0243 0.4339 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0129 0.2159 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.0051 0.066 0.242
Brugia malayi hypothetical protein 0.0062 0.0871 0.0871
Loa Loa (eye worm) hypothetical protein 0.019 0.3333 0.321
Echinococcus multilocularis GA binding protein alpha chain 0.0076 0.1139 0.0772
Echinococcus granulosus peptidase s8 s53 subtilisin kexin sedolisin 0.0201 0.3538 0.7689
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0129 0.2159 0.1411
Trypanosoma cruzi oligopeptidase b 0.0051 0.066 0.242
Loa Loa (eye worm) hypothetical protein 0.019 0.3333 0.321
Onchocerca volvulus Prolyl endopeptidase homolog 0.0129 0.2159 0.5234
Loa Loa (eye worm) fli-1 protein 0.0232 0.4128 0.402
Loa Loa (eye worm) hypothetical protein 0.0129 0.2159 0.2015
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0181 0.5
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0076 0.1139 0.0975
Loa Loa (eye worm) hypothetical protein 0.0065 0.0926 0.0758
Schistosoma mansoni gabp alpha 0.0076 0.1139 0.0293
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.0201 0.3538 0.7689
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0051 0.066 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.019 0.3333 0.7098
Loa Loa (eye worm) hypothetical protein 0.0062 0.0871 0.0703
Brugia malayi hypothetical protein 0.0027 0.0181 0.0181
Brugia malayi Cell death protein 3 precursor 0.0062 0.0871 0.0871
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.019 0.3333 0.7098
Schistosoma mansoni hypothetical protein 0.019 0.3333 0.2697
Echinococcus granulosus prolyl endopeptidase 0.0129 0.2159 0.3715
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0243 0.4339 0.3799
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.019 0.3333 0.3333
Trypanosoma cruzi oligopeptidase b 0.0051 0.066 0.242
Echinococcus granulosus baculoviral IAP repeat containing protein 0.019 0.3333 0.7098
Echinococcus granulosus GA binding protein alpha chain 0.0076 0.1139 0.0772
Schistosoma mansoni ets-related 0.0232 0.4128 0.3568
Toxoplasma gondii prolyl endopeptidase 0.0129 0.2159 1
Onchocerca volvulus 0.019 0.3333 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.019 0.3333 0.7098
Trypanosoma brucei oligopeptidase b 0.0051 0.066 0.242
Trypanosoma cruzi prolyl endopeptidase 0.0129 0.2159 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0051 0.066 0.242
Onchocerca volvulus Deterin homolog 0.019 0.3333 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0051 0.066 0.242
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.019 0.3333 0.3333
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0116 0.1898 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0051 0.066 0.5
Leishmania major oligopeptidase b 0.0051 0.066 0.242
Brugia malayi Fli-1 protein 0.0232 0.4128 0.4128
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0181 0.5
Loa Loa (eye worm) subtilase 0.0537 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1909 0.1759
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0129 0.2159 0.1411
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0051 0.066 0.242
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0181 0.5
Brugia malayi Ets-domain containing protein 0.0076 0.1139 0.1139
Schistosoma mansoni inhibitor of apoptosis protein 0.019 0.3333 0.2697
Echinococcus multilocularis prolyl endopeptidase 0.0129 0.2159 0.3715

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 102 % Allosteric modulation at rat M1 receptor expressed in CHO cells by calcium mobilization assay relative to acetylcholine ChEMBL. 21194936
EC50 (functional) = 3.21 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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