Detailed information for compound 1513904

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 571.647 | Formula: C30H29N5O5S
  • H donors: 1 H acceptors: 5 LogP: 4.11 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CS(=O)(=O)c1cn(c2c1cccc2)Cc1cccc(c1)c1ccc(nc1)N1CCOCC1)Nc1noc(c1)C
  • InChi: 1S/C30H29N5O5S/c1-21-15-28(33-40-21)32-30(36)20-41(37,38)27-19-35(26-8-3-2-7-25(26)27)18-22-5-4-6-23(16-22)24-9-10-29(31-17-24)34-11-13-39-14-12-34/h2-10,15-17,19H,11-14,18,20H2,1H3,(H,32,33,36)
  • InChiKey: ADTBCJJKVRFWKL-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
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Echinococcus multilocularis serotonin 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 %
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
Leishmania major hypothetical protein, conserved 0.0089 0.1143 1
Brugia malayi brahma associated protein 60 kDa 0.0249 0.355 1
Leishmania major hypothetical protein, conserved 0.0089 0.1143 1
Schistosoma mansoni cellular tumor antigen P53 0.0099 0.1304 0.0671
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0249 0.355 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0089 0.1143 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0089 0.1143 0.3218
Loa Loa (eye worm) hypothetical protein 0.0089 0.1143 0.3218
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0089 0.1143 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0089 0.1143 1
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0.1143 1
Brugia malayi YY1-associated factor 2 0.0089 0.1143 0.3218
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0249 0.355 1
Chlamydia trachomatis DNA topoisomerase I 0.0249 0.355 0.5
Onchocerca volvulus 0.0099 0.1304 0.0671
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0089 0.1143 0.3218
Trypanosoma cruzi WLM domain containing protein, putative 0.0089 0.1143 1
Schistosoma mansoni hypothetical protein 0.0249 0.355 1
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.355 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0249 0.355 1
Leishmania major hypothetical protein, conserved 0.0089 0.1143 1
Leishmania major hypothetical protein, conserved 0.0089 0.1143 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0089 0.1143 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.1143 0.3218
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0089 0.1143 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0249 0.355 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.1143 0.3218
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0089 0.1143 1
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0.1143 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0089 0.1143 0.3218
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0249 0.355 0.2718
Trypanosoma brucei hypothetical protein, conserved 0.0089 0.1143 1
Trypanosoma brucei hypothetical protein, conserved 0.0089 0.1143 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0249 0.355 1
Leishmania major hypothetical protein, conserved 0.0089 0.1143 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0249 0.355 0.2718
Loa Loa (eye worm) hypothetical protein 0.0099 0.1304 0.3673
Chlamydia trachomatis SWIB complex protein 0.0249 0.355 0.5
Schistosoma mansoni hypothetical protein 0.0249 0.355 1
Schistosoma mansoni brg-1 associated factor 0.0249 0.355 1
Trypanosoma cruzi hypothetical protein, conserved 0.0089 0.1143 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0089 0.1143 0.3218
Loa Loa (eye worm) hypothetical protein 0.0089 0.1143 0.3218
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0249 0.355 1
Loa Loa (eye worm) brahma associated protein 0.0249 0.355 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0089 0.1143 1
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0089 0.1143 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0249 0.355 0.2718
Brugia malayi brahma associated protein 60 kDa 0.0249 0.355 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0249 0.355 0.2718
Echinococcus granulosus SWI:SNF matrix associated 0.0249 0.355 0.2718
Plasmodium vivax hypothetical protein, conserved 0.0249 0.355 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.1143 0.3218
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0249 0.355 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0249 0.355 0.2718
Schistosoma mansoni hypothetical protein 0.0249 0.355 1
Onchocerca volvulus 0.0249 0.355 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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