Detailed information for compound 1423039

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.51 | Formula: C20H27N3O6S
  • H donors: 1 H acceptors: 4 LogP: 1.98 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1noc(c1C(=O)Nc1cc(ccc1OC(C)C)S(=O)(=O)N1CCOCC1)C
  • InChi: 1S/C20H27N3O6S/c1-5-16-19(14(4)29-22-16)20(24)21-17-12-15(6-7-18(17)28-13(2)3)30(25,26)23-8-10-27-11-9-23/h6-7,12-13H,5,8-11H2,1-4H3,(H,21,24)
  • InChiKey: RVCBISNRLBCNKN-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
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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 granulosus histone lysine methyltransferase setb 0.0036 0.0733 0.0759
Schistosoma mansoni hypothetical protein 0.0144 0.4719 0.489
Brugia malayi Calcitonin receptor-like protein seb-1 0.021 0.7183 0.7443
Loa Loa (eye worm) hypothetical protein 0.021 0.7183 0.7443
Schistosoma mansoni hypothetical protein 0.0066 0.186 0.1928
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.186 0.1928
Schistosoma mansoni tar DNA-binding protein 0.0277 0.965 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0733 0.0759
Brugia malayi Pre-SET motif family protein 0.0251 0.8713 0.9029
Loa Loa (eye worm) hypothetical protein 0.0144 0.4719 0.489
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.021 0.7183 0.7443
Brugia malayi RNA recognition motif domain containing protein 0.0277 0.965 1
Echinococcus multilocularis tar DNA binding protein 0.0277 0.965 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.8255 0.8554
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0025 0.0316 0.0328
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.1447 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8713 0.9029
Toxoplasma gondii LsmAD domain-containing protein 0.0055 0.1447 1
Schistosoma mansoni tar DNA-binding protein 0.0277 0.965 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.1447 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0055 0.1447 1
Trypanosoma brucei PAB1-binding protein , putative 0.0055 0.1447 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0277 0.965 1
Echinococcus granulosus GPCR family 2 0.0066 0.186 0.1928
Trypanosoma cruzi PAB1-binding protein , putative 0.0055 0.1447 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0316 0.0328
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0733 0.0759
Loa Loa (eye worm) hypothetical protein 0.0066 0.186 0.1928
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.186 0.1928
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Brugia malayi TAR-binding protein 0.0277 0.965 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0733 0.0759
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0025 0.0316 0.0328
Echinococcus multilocularis GPCR, family 2 0.0066 0.186 0.1928
Brugia malayi hypothetical protein 0.0036 0.0721 0.0747
Loa Loa (eye worm) pigment dispersing factor receptor c 0.021 0.7183 0.7443
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0733 0.0759
Loa Loa (eye worm) RNA binding protein 0.0277 0.965 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0733 0.0759
Brugia malayi MH2 domain containing protein 0.0239 0.8255 0.8554
Leishmania major hypothetical protein, conserved 0.0055 0.1447 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0733 0.0759
Plasmodium falciparum ataxin-2 like protein, putative 0.0055 0.1447 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0144 0.4719 0.489
Echinococcus granulosus tar DNA binding protein 0.0277 0.965 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.186 0.1928
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.186 0.1928
Brugia malayi RNA binding protein 0.0277 0.965 1
Loa Loa (eye worm) TAR-binding protein 0.0277 0.965 1
Brugia malayi Latrophilin receptor protein 2 0.0066 0.186 0.1928
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0733 0.0759
Schistosoma mansoni tar DNA-binding protein 0.0277 0.965 1
Schistosoma mansoni hypothetical protein 0.0066 0.186 0.1928
Schistosoma mansoni hypothetical protein 0.0066 0.186 0.1928
Brugia malayi hypothetical protein 0.0055 0.1447 0.15
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0684 0.0708
Loa Loa (eye worm) hypothetical protein 0.0055 0.1447 0.15
Schistosoma mansoni hypothetical protein 0.0066 0.186 0.1928
Schistosoma mansoni tar DNA-binding protein 0.0277 0.965 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.186 0.1928
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.8255 0.8554
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0733 0.0759
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.186 0.1928
Schistosoma mansoni tar DNA-binding protein 0.0277 0.965 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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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