Detailed information for compound 1280596

Basic information

Technical information
  • TDR Targets ID: 1280596
  • Name: (2S,6S)-2-(3-chlorophenyl)-6-(4-ethoxyphenyl) -1-(4-methylphenyl)sulfonyl-5,6-dihydro-2H-py ridine-3-carboxylic acid
  • MW: 512.017 | Formula: C27H26ClNO5S
  • H donors: 1 H acceptors: 4 LogP: 5.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1)[C@@H]1CC=C([C@@H](N1S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)Cl)C(=O)O
  • InChi: 1S/C27H26ClNO5S/c1-3-34-22-11-9-19(10-12-22)25-16-15-24(27(30)31)26(20-5-4-6-21(28)17-20)29(25)35(32,33)23-13-7-18(2)8-14-23/h4-15,17,25-26H,3,16H2,1-2H3,(H,30,31)/t25-,26-/m0/s1
  • InChiKey: NMSRLBFOKHASIG-UIOOFZCWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0109 0.0445 0.3323
Mycobacterium ulcerans hypothetical protein 0.0246 0.1338 0.1715
Loa Loa (eye worm) metallo-beta-lactamase superfamily protein 0.0109 0.0445 0.3323
Trichomonas vaginalis D-aminoacylase, putative 0.0246 0.1338 1
Mycobacterium tuberculosis Conserved protein 0.0246 0.1338 0.0935
Loa Loa (eye worm) hypothetical protein 0.0246 0.1338 1
Mycobacterium tuberculosis Probable hydrolase 0.0246 0.1338 0.0935
Schistosoma mansoni hypothetical protein 0.0205 0.1068 0.798
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0907 0.5655 0.5453
Trypanosoma brucei hypothetical protein, conserved 0.0246 0.1338 0.4195
Mycobacterium leprae conserved hypothetical protein 0.0246 0.1338 0.4195
Chlamydia trachomatis ribonuclease Z 0.0109 0.0445 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.0445 0.3323
Mycobacterium tuberculosis Conserved protein 0.0246 0.1338 0.0935
Trichomonas vaginalis penicillin-binding protein, putative 0.0246 0.1338 1
Trichomonas vaginalis D-aminoacylase, putative 0.0246 0.1338 1
Plasmodium falciparum cytosolic glyoxalase II 0.0109 0.0445 0.5
Loa Loa (eye worm) hypothetical protein 0.0246 0.1338 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0246 0.1338 0.0935
Trypanosoma brucei beta lactamase 0.0435 0.2575 1
Entamoeba histolytica type A flavoprotein, putative 0.0109 0.0445 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.0445 0.3323
Echinococcus multilocularis beta LACTamase domain containing family member 0.0246 0.1338 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0673 0.5029
Loa Loa (eye worm) hydroxyacylglutathione hydrolase cytoplasmic 0.0109 0.0445 0.3323
Mycobacterium tuberculosis Conserved protein 0.0246 0.1338 0.0935
Entamoeba histolytica metallo-beta-lactamase family protein 0.0109 0.0445 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1068 0.798
Loa Loa (eye worm) hypothetical protein 0.0109 0.0445 0.3323
Brugia malayi beta-lactamase 0.0246 0.1338 1
Schistosoma mansoni hydroxyacylglutathione hydrolase (Glyoxalase II) (Glx II) 0.0109 0.0445 0.3323
Loa Loa (eye worm) hypothetical protein 0.0246 0.1338 1
Brugia malayi ethe1-prov protein 0.0109 0.0445 0.3323
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0246 0.1338 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0124 0.093
Brugia malayi metallo-beta-lactamase superfamily protein 0.0109 0.0445 0.3323
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0246 0.1338 1
Entamoeba histolytica metallo-beta-lactamase superfamily protein 0.0109 0.0445 0.5
Giardia lamblia Hydroxyacylglutathione hydrolase 0.0109 0.0445 0.5
Mycobacterium ulcerans beta-lactamase 0.0246 0.1338 0.1715
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0673 0.5029
Toxoplasma gondii ABC1 family protein 0.0246 0.1338 1
Entamoeba histolytica metallo-beta-lactamase family protein 0.0109 0.0445 0.5
Schistosoma mansoni hypothetical protein 0.0109 0.0445 0.3323
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0246 0.1338 0.0935
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0124 0.093
Schistosoma mansoni hypothetical protein 0.0109 0.0445 0.3323
Echinococcus granulosus geminin 0.0205 0.1068 0.6974
Entamoeba histolytica hypothetical protein, conserved 0.0109 0.0445 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0246 0.1338 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0435 0.2575 0.2229
Brugia malayi beta-lactamase family protein 0.0246 0.1338 1
Giardia lamblia Metallo-beta-lactamase superfamily protein 0.0109 0.0445 0.5
Loa Loa (eye worm) hydroxyacylglutathione hydrolase 0.0109 0.0445 0.3323
Leishmania major hypothetical protein, conserved 0.0246 0.1338 1
Brugia malayi MH2 domain containing protein 0.0144 0.0673 0.5029
Entamoeba histolytica alkyl sulfatase, putative 0.0109 0.0445 0.5
Giardia lamblia Hydroxyacylglutathione hydrolase 0.0109 0.0445 0.5
Brugia malayi beta-lactamase family protein 0.0246 0.1338 1
Trypanosoma cruzi hypothetical protein, conserved 0.0246 0.1338 1
Entamoeba histolytica type A flavoprotein, putative 0.0109 0.0445 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0246 0.1338 1
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0435 0.2575 1
Mycobacterium tuberculosis Probable lipase LipE 0.0246 0.1338 0.0935
Schistosoma mansoni hypothetical protein 0.0109 0.0445 0.3323
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0907 0.5655 1
Mycobacterium ulcerans lipase LipD 0.0246 0.1338 0.1715
Echinococcus multilocularis geminin 0.0205 0.1068 0.6974
Mycobacterium ulcerans lipoprotein LpqF 0.0435 0.2575 0.4088
Wolbachia endosymbiont of Brugia malayi metallo-beta-lactamase superfamily hydrolase 0.0109 0.0445 0.5
Schistosoma mansoni zinc phosphodiesterase 0.0109 0.0445 0.3323
Echinococcus granulosus beta LACTamase domain containing family member 0.0246 0.1338 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0246 0.1338 1
Mycobacterium tuberculosis Probable esterase LipL 0.0246 0.1338 0.0935
Loa Loa (eye worm) hypothetical protein 0.0246 0.1338 1
Plasmodium vivax hypothetical protein, conserved 0.0246 0.1338 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0124 0.093
Loa Loa (eye worm) hypothetical protein 0.0246 0.1338 1
Onchocerca volvulus 0.0246 0.1338 1
Mycobacterium ulcerans esterase/lipase LipP 0.0246 0.1338 0.1715
Trichomonas vaginalis penicillin-binding protein, putative 0.0246 0.1338 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0124 0.093
Entamoeba histolytica alkyl sulfatase, putative 0.0109 0.0445 0.5
Onchocerca volvulus 0.0246 0.1338 1
Brugia malayi metallo-beta-lactamase superfamily protein 0.0109 0.0445 0.3323
Onchocerca volvulus 0.0246 0.1338 1
Mycobacterium tuberculosis Probable lipase LipD 0.0246 0.1338 0.0935
Treponema pallidum ribonuclease Z 0.0109 0.0445 0.5
Mycobacterium leprae Probable lipase LipE 0.0246 0.1338 0.4195
Trichomonas vaginalis esterase, putative 0.0246 0.1338 1
Schistosoma mansoni zinc phosphodiesterase 0.0109 0.0445 0.3323
Entamoeba histolytica metallo-beta-lactamase family protein 0.0109 0.0445 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0246 0.1338 0.0935
Brugia malayi Chain A, Human Glyoxalase Ii With Cacodylate And Acetate Ions Present In The Active Site. 0.0109 0.0445 0.3323
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0246 0.1338 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0246 0.1338 0.1715
Loa Loa (eye worm) hypothetical protein 0.0246 0.1338 1
Loa Loa (eye worm) beta-lactamase 0.0246 0.1338 1
Brugia malayi hypothetical protein 0.0109 0.0445 0.3323
Entamoeba histolytica metallo-beta-lactamase superfamily protein 0.0109 0.0445 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2643 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) 3.9811 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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) 11.6891 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) 17.7828 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) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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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