Detailed information for compound 1484394

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.52 | Formula: C18H20N6O3S2
  • H donors: 1 H acceptors: 6 LogP: 0.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccncc1)CCNS(=O)(=O)c1ccc2c(c1)nsn2
  • InChi: 1S/C18H20N6O3S2/c25-18(24-11-9-23(10-12-24)14-3-6-19-7-4-14)5-8-20-29(26,27)15-1-2-16-17(13-15)22-28-21-16/h1-4,6-7,13,20H,5,8-12H2
  • InChiKey: BLDXPGPBSPQNCL-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
Homo sapiens cholinergic receptor, muscarinic 1 Starlite/ChEMBL References
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus glycogen phosphorylase 0.0224 1 1
Echinococcus multilocularis geminin 0.0205 0.8679 0.8679
Entamoeba histolytica glycogen phosphorylase, putative 0.0224 1 1
Loa Loa (eye worm) glycogen phosphorylase 0.0224 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0224 1 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0224 1 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.0224 1 1
Schistosoma mansoni glycogen phosphorylase 0.0224 1 1
Echinococcus multilocularis glycogen phosphorylase 0.0224 1 1
Chlamydia trachomatis glycogen phosphorylase 0.0224 1 0.5
Schistosoma mansoni glycogen phosphorylase 0.0097 0.1501 0.1501
Schistosoma mansoni glycogen phosphorylase 0.0224 1 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.0224 1 1
Echinococcus granulosus Glycosyl transferase family 35 0.0224 1 1
Echinococcus multilocularis glycogen phosphorylase 0.0224 1 1
Echinococcus granulosus geminin 0.0205 0.8679 0.8679
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0097 0.1501 0.5
Giardia lamblia Glycogen phosphorylase 0.0224 1 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0224 1 1
Echinococcus granulosus glycogen phosphorylase 0.0224 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.8679 0.8679
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0097 0.1501 1
Schistosoma mansoni hypothetical protein 0.0205 0.8679 0.8679

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by fluorescence assay ChEMBL. 22197142
Potency (functional) 0.3264 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1095 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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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