Detailed information for compound 1585180

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 416.497 | Formula: C19H24N6O3S
  • H donors: 1 H acceptors: 4 LogP: 0.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1CN(Cc2cccs2)C[C@@H](O1)n1cnc2c1ncnc2N1CCOCC1
  • InChi: 1S/C19H24N6O3S/c26-11-14-8-23(9-15-2-1-7-29-15)10-16(28-14)25-13-22-17-18(20-12-21-19(17)25)24-3-5-27-6-4-24/h1-2,7,12-14,16,26H,3-6,8-11H2/t14-,16+/m0/s1
  • InChiKey: XLWIPDZRDGSAAH-GOEBONIOSA-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
Homo sapiens glucagon-like peptide 1 receptor 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
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 multilocularis segment polarity protein dishevelled 0.0011 0.0164 0.0389
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0018 0.0047
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0164 0.0389
Loa Loa (eye worm) hypothetical protein 0.0019 0.0559 0.0542
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0559 0.0542
Loa Loa (eye worm) hypothetical protein 0.006 0.2512 0.2498
Loa Loa (eye worm) hypothetical protein 0.0011 0.0164 0.0146
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.0011 0.0164 0.0146
Giardia lamblia Kinase, TTK 0.0087 0.378 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0164 0.0146
Trypanosoma brucei protein kinase, putative 0.0052 0.2142 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.2142 0.5647
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Loa Loa (eye worm) DIX domain-containing protein 0.0011 0.0164 0.0146
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.2142 0.5647
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Brugia malayi hypothetical protein 0.0011 0.0164 0.0146
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0559 0.1438
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0087 0.378 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.2142 1
Brugia malayi Protein kinase domain containing protein 0.0087 0.378 0.3769
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0559 0.1438
Schistosoma mansoni dishevelled 0.0011 0.0164 0.0434
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2512 0.2498
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.2142 0.2128
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0559 0.1478
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0164 0.0389
Loa Loa (eye worm) hypothetical protein 0.0041 0.1608 0.1593
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.2142 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.2142 0.5647
Schistosoma mansoni hypothetical protein 0.0019 0.0559 0.1478
Schistosoma mansoni dep domain containing protein 0.0011 0.0164 0.0434
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0164 0.0389
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.2142 0.5647
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0087 0.378 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.0164 0.0389
Echinococcus multilocularis GPCR, family 2 0.0019 0.0559 0.1438
Brugia malayi DIX domain containing protein 0.0011 0.0164 0.0146
Onchocerca volvulus 0.0011 0.0164 0.0146
Schistosoma mansoni ras GTP exchange factor 0.0008 0.0018 0.0047
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.0164 0.0434
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2512 0.2498
Loa Loa (eye worm) hypothetical protein 0.0011 0.0164 0.0146
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0164 0.0146
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0011 0.0164 0.0146
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.0164 0.0389
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.2142 1
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0164 0.0389
Schistosoma mansoni hypothetical protein 0.0041 0.1608 0.4253
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0164 0.0146
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.2142 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0559 0.1438
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0011 0.0164 0.0146
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0087 0.378 0.3769
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.2142 0.5647
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2512 0.2498
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.2142 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.0559 0.1438
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0559 0.0542
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0164 0.0389
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0164 0.0389
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1608 0.1593
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0087 0.378 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.2142 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.2142 0.5
Entamoeba histolytica hypothetical protein 0.0008 0.0018 0.5
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0087 0.378 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0018 0.0047
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0559 0.0542
Schistosoma mansoni dishevelled 0.0011 0.0164 0.0434
Loa Loa (eye worm) TTK protein kinase 0.0087 0.378 0.3769
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.2142 0.5647
Trichomonas vaginalis CAMK family protein kinase 0.0087 0.378 1
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0008 0.0018 0.0047
Schistosoma mansoni hypothetical protein 0.0019 0.0559 0.1478
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0559 0.1438
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0008 0.0018 0.5
Brugia malayi MAP kinase sur-1 0.0052 0.2142 0.2128
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.2142 0.5668
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.2142 0.5647
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.2142 0.5647
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0164 0.0389
Brugia malayi hypothetical protein 0.0011 0.0164 0.0146
Schistosoma mansoni regulator of G protein signaling 0.0011 0.0164 0.0434
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0008 0.0018 0.0047
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.0164 0.0434
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.2142 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0559 0.1478

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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

No literature references available for this target.

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