Detailed information for compound 1119955

Basic information

Technical information
  • TDR Targets ID: 1119955
  • Name: ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylp henyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3- carboxylate
  • MW: 465.536 | Formula: C26H24FNO4S
  • H donors: 0 H acceptors: 3 LogP: 5.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C[C@H](N([C@H]1c1ccc(cc1)F)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
  • InChi: 1S/C26H24FNO4S/c1-3-32-26(29)23-17-24(19-7-5-4-6-8-19)28(25(23)20-11-13-21(27)14-12-20)33(30,31)22-15-9-18(2)10-16-22/h4-17,24-25H,3H2,1-2H3/t24-,25-/m0/s1
  • InChiKey: MBWFAQKPBQJUAM-DQEYMECFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylic acid ethyl ester
  • (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3-pyrroline-3-carboxylic acid ethyl ester
  • BCB02_000056
  • BCB03_000027

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
Mycobacterium tuberculosis Probable hydrolase 0.004 0.087 0.0739
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.087 0.0739
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0029 0.039 0.0523
Onchocerca volvulus 0.023 0.861 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.087 0.0739
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.087 0.0739
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.087 0.0583
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0188 0.6917 0.8872
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.2001 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0083 0.2595 0.2537
Brugia malayi Pre-SET motif family protein 0.0029 0.0405 0.0542
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0405 0.0064
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0405 0.0405
Loa Loa (eye worm) hypothetical protein 0.0029 0.0405 0.0542
Loa Loa (eye worm) beta-lactamase 0.004 0.087 0.1164
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.087 0.0739
Loa Loa (eye worm) hypothetical protein 0.004 0.087 0.1164
Toxoplasma gondii ABC1 family protein 0.004 0.087 0.2174
Onchocerca volvulus 0.004 0.087 0.0839
Plasmodium vivax thioredoxin reductase, putative 0.0083 0.2595 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.2001 0.2001
Mycobacterium tuberculosis Probable oxidoreductase 0.0209 0.7775 0.7939
Mycobacterium tuberculosis Probable dehydrogenase 0.0188 0.6917 0.7043
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.2001 0.1919
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0405 0.0405
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1682 0.2252
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.039 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.2001 0.7307
Plasmodium vivax hypothetical protein, conserved 0.004 0.087 0.2174
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0405 0.1547
Leishmania major hypothetical protein, conserved 0.004 0.087 0.2912
Mycobacterium ulcerans beta-lactamase 0.004 0.087 0.3851
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.087 0.1164
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0209 0.7775 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0161 0.0216
Entamoeba histolytica hypothetical protein 0.004 0.0868 1
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.087 0.0583
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0188 0.6917 0.7043
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.087 0.3326
Mycobacterium ulcerans lipase LipD 0.004 0.087 0.3851
Trypanosoma brucei trypanothione reductase 0.0083 0.2595 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0188 0.6917 0.7043
Brugia malayi glutathione reductase 0.0083 0.2595 0.3473
Echinococcus multilocularis thioredoxin glutathione reductase 0.0083 0.2615 1
Plasmodium vivax glutathione reductase, putative 0.0083 0.2595 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.2001 0.7653
Plasmodium vivax SET domain protein, putative 0.0029 0.0405 0.0064
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0258 0.9752 1
Treponema pallidum NADH oxidase 0.0029 0.039 0.5
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0161 0.0216
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0029 0.039 0.0239
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.039 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0904 0.121
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0029 0.039 0.039
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0405 0.1547
Trypanosoma cruzi trypanothione reductase, putative 0.0083 0.2595 1
Onchocerca volvulus 0.0029 0.0405 0.0288
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0405 0.1547
Leishmania major trypanothione reductase 0.0083 0.2595 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0405 0.0405
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.2001 0.7561
Onchocerca volvulus 0.004 0.087 0.0839
Loa Loa (eye worm) hypothetical protein 0.004 0.087 0.1164
Mycobacterium ulcerans hypothetical protein 0.004 0.087 0.3851
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0161 0.0216
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0029 0.039 0.1246
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0029 0.039 0.1246
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0029 0.039 0.0942
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0029 0.039 0.1493
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.2001 0.7653
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0029 0.039 0.0942
Trypanosoma brucei hypothetical protein, conserved 0.004 0.087 0.2174
Plasmodium falciparum glutathione reductase 0.0083 0.2595 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.087 0.3326
Brugia malayi beta-lactamase 0.004 0.087 0.1164
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.087 0.3851
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.7471 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.2001 1
Trichomonas vaginalis esterase, putative 0.004 0.087 0.0583
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0868 0.3321
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0188 0.6917 0.7043
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0361 0.1381
Toxoplasma gondii thioredoxin reductase 0.0083 0.2595 1
Mycobacterium leprae Probable lipase LipE 0.004 0.087 0.0931
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0029 0.039 0.1493
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.039 0.0942
Schistosoma mansoni hypothetical protein 0.0041 0.0904 0.0904
Giardia lamblia NADH oxidase lateral transfer candidate 0.0029 0.039 0.5
Entamoeba histolytica hypothetical protein 0.004 0.0868 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0083 0.2615 1
Loa Loa (eye worm) thioredoxin reductase 0.0083 0.2595 0.3473
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.087 0.2174
Loa Loa (eye worm) hypothetical protein 0.004 0.087 0.1164
Brugia malayi Thioredoxin reductase 0.0083 0.2595 0.3473
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0188 0.6917 0.7043
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.087 0.087
Loa Loa (eye worm) hypothetical protein 0.0023 0.0161 0.0216
Loa Loa (eye worm) hypothetical protein 0.0041 0.0904 0.121
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.087 0.0739
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0021 0.008 0.0107
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.087 0.0583
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.087 0.2174
Trichomonas vaginalis set domain proteins, putative 0.023 0.861 1
Entamoeba histolytica hypothetical protein 0.004 0.0868 1
Loa Loa (eye worm) glutathione reductase 0.0083 0.2595 0.3473
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0209 0.7775 0.7939
Trichomonas vaginalis penicillin-binding protein, putative 0.004 0.087 0.0583
Trichomonas vaginalis D-aminoacylase, putative 0.004 0.087 0.0583
Loa Loa (eye worm) hypothetical protein 0.004 0.087 0.1164
Brugia malayi beta-lactamase family protein 0.004 0.087 0.1164
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.087 0.087
Mycobacterium tuberculosis Conserved protein 0.004 0.087 0.0739
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.2001 0.2001
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0029 0.039 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.2001 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0161 0.0216
Loa Loa (eye worm) hypothetical protein 0.004 0.087 0.1164
Loa Loa (eye worm) hypothetical protein 0.004 0.087 0.1164
Brugia malayi beta-lactamase family protein 0.004 0.087 0.1164
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.039 0.0942
Loa Loa (eye worm) hypothetical protein 0.0023 0.0161 0.0216
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.087 0.1164
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0868 0.3321
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0029 0.039 0.1246
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0868 0.0868
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0021 0.008 0.0107
Entamoeba histolytica hypothetical protein 0.004 0.0868 1
Mycobacterium tuberculosis Conserved protein 0.004 0.087 0.0739
Brugia malayi Pre-SET motif family protein 0.0202 0.7471 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0405 0.0405
Plasmodium falciparum thioredoxin reductase 0.0083 0.2595 1
Mycobacterium tuberculosis Probable reductase 0.0188 0.6917 0.7043
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0209 0.7775 0.7939
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1682 0.2252
Brugia malayi hypothetical protein 0.004 0.0868 0.1163
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.087 0.0739
Loa Loa (eye worm) hypothetical protein 0.006 0.1682 0.2252
Onchocerca volvulus 0.004 0.087 0.0839
Schistosoma mansoni hypothetical protein 0.004 0.0868 0.0868
Mycobacterium leprae conserved hypothetical protein 0.004 0.087 0.0931
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.087 0.3851
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1682 0.2252
Mycobacterium tuberculosis Conserved protein 0.004 0.087 0.0739

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 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) 31.6228 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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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