Detailed information for compound 1549269

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.917 | Formula: C18H21ClN6OS
  • H donors: 4 H acceptors: 4 LogP: 3.5 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCNc1ncnc(c1)Nc1scc(n1)C(Cc1ccc(cc1)Cl)N
  • InChi: 1S/C18H21ClN6OS/c19-13-4-2-12(3-5-13)8-14(20)15-10-27-18(24-15)25-17-9-16(22-11-23-17)21-6-1-7-26/h2-5,9-11,14,26H,1,6-8,20H2,(H2,21,22,23,24,25)
  • InChiKey: PBTNKQUGEFODSH-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
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 histone deacetylase 0.0062 0.0173 0.0158
Onchocerca volvulus 0.0205 0.1382 0.5
Echinococcus multilocularis Polycystic kidney disease protein 0.0205 0.1382 0.1369
Schistosoma mansoni lipoxygenase 0.1225 1 1
Plasmodium vivax perforin-like protein 3 0.0114 0.0614 0.3641
Plasmodium vivax perforin-like protein 2 0.0114 0.0614 0.3641
Plasmodium falciparum perforin-like protein 3 0.0114 0.0614 0.3641
Trypanosoma cruzi histone deacetylase, putative 0.0062 0.0173 1
Plasmodium falciparum LCCL domain-containing protein 0.0205 0.1382 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0161 0.1164
Toxoplasma gondii perforin-like protein PLP1 0.0114 0.0614 1
Trypanosoma brucei histone deacetylase 4 0.0062 0.0173 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0205 0.1382 0.1369
Brugia malayi Histone deacetylase family protein 0.0062 0.0173 0.1254
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0161 0.1164
Schistosoma mansoni rab6-interacting 0.0205 0.1382 0.1382
Trypanosoma cruzi histone deacetylase, putative 0.0062 0.0173 1
Schistosoma mansoni hypothetical protein 0.0205 0.1382 0.1382
Schistosoma mansoni histone deacetylase 4 5 0.0062 0.0173 0.0173
Chlamydia trachomatis hypothetical protein 0.0114 0.0614 0.5
Echinococcus granulosus histone deacetylase 6 0.0062 0.0173 0.0158
Schistosoma mansoni histone deacetylase hda2 0.0062 0.0173 0.0173
Loa Loa (eye worm) doublecortin family protein 0.0205 0.1382 1
Echinococcus granulosus histone deacetylase 6 0.0062 0.0173 0.0158
Plasmodium vivax perforin-like protein 1 0.0114 0.0614 0.3641
Loa Loa (eye worm) hypothetical protein 0.0043 0.0017 0.0121
Plasmodium falciparum perforin-like protein 2 0.0114 0.0614 0.3641
Trypanosoma cruzi histone deacetylase, putative 0.0062 0.0173 1
Brugia malayi hypothetical protein 0.0205 0.1382 1
Schistosoma mansoni polycystin 1-related 0.0205 0.1382 0.1382
Loa Loa (eye worm) hypothetical protein 0.0205 0.1382 1
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0043 0.0015 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0205 0.1382 0.1369
Brugia malayi hypothetical protein 0.0205 0.1382 1
Trypanosoma brucei histone deacetylase 3 0.0062 0.0173 1
Echinococcus multilocularis histone deacetylase 6 0.0062 0.0173 0.0158
Leishmania major histone deacetylase, putative 0.0062 0.0173 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0017 0.0121
Brugia malayi Histone deacetylase family protein 0.0062 0.0173 0.1254
Plasmodium falciparum perforin-like protein 5 0.0114 0.0614 0.3641
Echinococcus granulosus lipoxygenase domain containing protein 0.0205 0.1382 0.1369
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0043 0.0015 0.0112
Schistosoma mansoni lipoxygenase 0.0856 0.6886 0.6886
Loa Loa (eye worm) histone deacetylase 0.0062 0.0173 0.1254
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0161 0.1164
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0043 0.0015 0.0112
Echinococcus multilocularis histone deacetylase 6 0.0062 0.0173 0.0158
Schistosoma mansoni hypothetical protein 0.1029 0.8345 0.8345
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0161 0.1164
Plasmodium falciparum perforin-like protein 1 0.0114 0.0614 0.3641
Schistosoma mansoni histone deacetylase 4 5 0.0062 0.0173 0.0173
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0043 0.0015 0.0015
Echinococcus granulosus RUN 0.0205 0.1382 0.1369
Schistosoma mansoni loxhd1 0.0205 0.1382 0.1382
Echinococcus multilocularis lipoxygenase domain containing protein 0.0205 0.1382 0.1369
Brugia malayi Doublecortin family protein 0.0205 0.1382 1
Echinococcus granulosus macrophage expressed protein 0.1029 0.8345 0.8342
Plasmodium vivax multidomain scavenger receptor, putative 0.0205 0.1382 1
Echinococcus granulosus histone deacetylase 6 0.0062 0.0173 0.0158
Echinococcus granulosus Polycystic kidney disease protein 0.0205 0.1382 0.1369
Plasmodium vivax perforin-like protein 4 0.0114 0.0614 0.3641
Echinococcus multilocularis RUN 0.0205 0.1382 0.1369
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0043 0.0015 0.5
Echinococcus multilocularis histone deacetylase 6 0.0062 0.0173 0.0158
Toxoplasma gondii MAC/Perforin domain-containing protein 0.0114 0.0614 1
Schistosoma mansoni rab6-interacting 0.0205 0.1382 0.1382
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0043 0.0015 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.1382 1
Loa Loa (eye worm) histone deacetylase 7A 0.0062 0.0173 0.1254
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0043 0.0015 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.1225 1 1
Plasmodium falciparum perforin-like protein 4 0.0114 0.0614 0.3641
Echinococcus granulosus histone deacetylase 7 0.0062 0.0173 0.0158
Leishmania major histone deacetylase, putative 0.0062 0.0173 1
Echinococcus multilocularis macrophage expressed protein 0.1029 0.8345 0.8342
Echinococcus granulosus histone deacetylase 0.0062 0.0173 0.0158
Trypanosoma brucei histone deacetylase, putative 0.0062 0.0173 1
Echinococcus multilocularis histone deacetylase 7 0.0062 0.0173 0.0158
Onchocerca volvulus 0.0205 0.1382 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0043 0.0015 0.5
Plasmodium vivax perforin-like protein 5 0.0114 0.0614 0.3641

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (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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