Detailed information for compound 1426043

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 463.544 | Formula: C23H29NO7S
  • H donors: 0 H acceptors: 3 LogP: 3.53 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(=O)OCc1cccc(c1OC)OC)S(=O)(=O)N1CCCCCC1
  • InChi: 1S/C23H29NO7S/c1-28-20-12-11-18(32(26,27)24-13-6-4-5-7-14-24)15-19(20)23(25)31-16-17-9-8-10-21(29-2)22(17)30-3/h8-12,15H,4-7,13-14,16H2,1-3H3
  • InChiKey: RAQALMDAWKUIPK-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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Mycobacterium ulcerans lipase LipD 0.0076 0.149 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0306 0.0953
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2586 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.0534 0.1735
Onchocerca volvulus 0.0076 0.149 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0076 0.149 0.1202
Brugia malayi beta-lactamase 0.0076 0.149 0.5588
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.1092 0.6581
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0692 0.2485
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0458 1
Mycobacterium leprae conserved hypothetical protein 0.0076 0.149 0.5
Mycobacterium ulcerans beta-lactamase 0.0076 0.149 1
Brugia malayi hypothetical protein 0.0026 0.0458 0.1436
Echinococcus multilocularis cpg binding protein 0.0032 0.057 0.2001
Mycobacterium tuberculosis Conserved protein 0.0076 0.149 0.1202
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.2586 1
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2586 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0764 0.2662
Loa Loa (eye worm) hypothetical protein 0.0019 0.0306 0.0815
Loa Loa (eye worm) hypothetical protein 0.0076 0.149 0.5584
Loa Loa (eye worm) hypothetical protein 0.0076 0.149 0.5584
Brugia malayi CXXC zinc finger family protein 0.003 0.0534 0.1743
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0458 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0692 0.2675
Mycobacterium tuberculosis Conserved protein 0.0076 0.149 0.1202
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.149 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0458 0.1126
Echinococcus granulosus GPCR family 2 0.0019 0.0306 0.0953
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0458 0.1126
Schistosoma mansoni hypothetical protein 0.0041 0.0764 0.2956
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0327 0.1914
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0692 0.2485
Brugia malayi beta-lactamase family protein 0.0076 0.149 0.5588
Mycobacterium tuberculosis Probable lipase LipE 0.0076 0.149 0.1202
Trypanosoma brucei hypothetical protein, conserved 0.0076 0.149 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0065 0.0253
Leishmania major hypothetical protein, conserved 0.0026 0.0458 0.1126
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.1769 0.671
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.1769 0.6757
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0764 0.267
Schistosoma mansoni cpg binding protein 0.0032 0.057 0.2203
Onchocerca volvulus 0.0076 0.149 1
Loa Loa (eye worm) TAR-binding protein 0.0129 0.2586 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.1769 0.6839
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.2586 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0076 0.149 0.1202
Onchocerca volvulus 0.0076 0.149 1
Schistosoma mansoni cpg binding protein 0.0032 0.057 0.2203
Schistosoma mansoni ap endonuclease 0.002 0.0327 0.1265
Echinococcus multilocularis GPCR, family 2 0.0019 0.0306 0.0953
Entamoeba histolytica hypothetical protein 0.0038 0.0692 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.1769 0.6757
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0104 0.0151
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2586 1
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.149 1
Plasmodium vivax hypothetical protein, conserved 0.0076 0.149 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0076 0.149 0.565
Echinococcus multilocularis tar DNA binding protein 0.0129 0.2586 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.116 0.4254
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.149 1
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.149 1
Leishmania major hypothetical protein, conserved 0.0076 0.149 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0306 0.0953
Mycobacterium tuberculosis Probable esterase LipL 0.0076 0.149 0.1202
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0327 0.1038
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0327 0.5
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0156 0.0359
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0156 0.0359
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0104 0.0151
Loa Loa (eye worm) hypothetical protein 0.006 0.116 0.4254
Toxoplasma gondii ABC1 family protein 0.0076 0.149 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0076 0.149 0.5588
Brugia malayi hypothetical protein 0.0038 0.0692 0.2378
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.1234 0.477
Trichomonas vaginalis penicillin-binding protein, putative 0.0076 0.149 1
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0458 0.1126
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0327 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.149 0.5761
Schistosoma mansoni hypothetical protein 0.0012 0.0156 0.0603
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0306 0.0824
Mycobacterium tuberculosis Probable lipase LipD 0.0076 0.149 0.1202
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0327 0.09
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0327 0.1914
Echinococcus granulosus tar DNA binding protein 0.0129 0.2586 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0327 0.1038
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0306 0.0953
Loa Loa (eye worm) hypothetical protein 0.0076 0.149 0.5584
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.1769 0.6707
Trichomonas vaginalis D-aminoacylase, putative 0.0076 0.149 1
Brugia malayi hypothetical protein 0.0017 0.0264 0.0656
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0076 0.149 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0327 0.5
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0306 0.0824
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.1769 0.6757
Echinococcus granulosus cpg binding protein 0.0032 0.057 0.2001
Schistosoma mansoni ap endonuclease 0.002 0.0327 0.1265
Loa Loa (eye worm) hypothetical protein 0.0026 0.0458 0.1428
Trichomonas vaginalis esterase, putative 0.0076 0.149 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.149 0.5761
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0076 0.149 0.5584
Loa Loa (eye worm) RNA binding protein 0.0129 0.2586 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.149 0.5584
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.116 0.426
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0458 0.1126
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.1769 0.6839
Mycobacterium tuberculosis Conserved protein 0.0076 0.149 0.1202
Mycobacterium tuberculosis Probable hydrolase 0.0076 0.149 0.1202
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.116 0.426
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2586 1
Schistosoma mansoni hypothetical protein 0.0038 0.0692 0.2675
Loa Loa (eye worm) hypothetical protein 0.0076 0.149 0.5584
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.1769 0.6757
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0076 0.149 0.1202
Schistosoma mansoni cpg binding protein 0.003 0.0534 0.2066
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0458 0.1126
Brugia malayi RNA binding protein 0.0129 0.2586 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0306 0.0953
Brugia malayi beta-lactamase family protein 0.0076 0.149 0.5588
Echinococcus multilocularis beta LACTamase domain containing family member 0.0076 0.149 0.565
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0327 0.0909
Schistosoma mansoni tar DNA-binding protein 0.0129 0.2586 1
Schistosoma mansoni hypothetical protein 0.0019 0.0306 0.1182
Trichomonas vaginalis penicillin-binding protein, putative 0.0076 0.149 1
Loa Loa (eye worm) beta-lactamase 0.0076 0.149 0.5584
Loa Loa (eye worm) hypothetical protein 0.0076 0.149 0.5584
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.1769 0.6839
Brugia malayi TAR-binding protein 0.0129 0.2586 1
Entamoeba histolytica hypothetical protein 0.0038 0.0692 1
Entamoeba histolytica hypothetical protein 0.0038 0.0692 1
Entamoeba histolytica hypothetical protein 0.0038 0.0692 1
Mycobacterium leprae Probable lipase LipE 0.0076 0.149 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0306 0.1182
Mycobacterium ulcerans hypothetical protein 0.0076 0.149 1
Schistosoma mansoni hypothetical protein 0.0019 0.0306 0.1182
Schistosoma mansoni hypothetical protein 0.0019 0.0306 0.1182
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0306 0.0815
Mycobacterium ulcerans esterase/lipase LipP 0.0076 0.149 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 25.929 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) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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