Detailed information for compound 1349702

Basic information

Technical information
  • TDR Targets ID: 1349702
  • Name: ethyl 4-[[(4-methylphenyl)sulfonyl-(phenylmet hyl)amino]methyl]benzoate
  • MW: 423.525 | Formula: C24H25NO4S
  • H donors: 0 H acceptors: 3 LogP: 4.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
  • InChi: 1S/C24H25NO4S/c1-3-29-24(26)22-13-11-21(12-14-22)18-25(17-20-7-5-4-6-8-20)30(27,28)23-15-9-19(2)10-16-23/h4-16H,3,17-18H2,1-2H3
  • InChiKey: RUBNEWPXVATQID-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[(4-methylphenyl)sulfonyl-(phenylmethyl)amino]methyl]benzoic acid ethyl ester
  • 4-[[benzyl-(4-methylphenyl)sulfonyl-amino]methyl]benzoic acid ethyl ester
  • Oprea1_341922
  • K783-0677
  • NCGC00141909-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0031 0.0431 0.0496
Loa Loa (eye worm) ICD-1 protein 0.0068 0.1843 0.2118
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0083 0.2412 0.4421
Echinococcus multilocularis cathepsin b 0.0163 0.5408 0.9914
Schistosoma mansoni hypothetical protein 0.0165 0.5455 1
Echinococcus granulosus cathepsin b 0.0163 0.5408 0.9914
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.1843 0.175
Trypanosoma cruzi cysteine peptidase, putative 0.0031 0.0431 0.0603
Brugia malayi Cathepsin L-like precursor 0.0022 0.0112 0.0128
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Loa Loa (eye worm) hypothetical protein 0.0083 0.2412 0.2772
Brugia malayi Pre-SET motif family protein 0.0251 0.87 1
Brugia malayi Cathepsin L-like precursor 0.0031 0.0431 0.0496
Brugia malayi cathepsin B-like cysteine proteinase 0.0163 0.5408 0.6217
Schistosoma mansoni cathepsin F (C01 family) 0.0031 0.0431 0.079
Echinococcus granulosus geminin 0.0165 0.5455 1
Echinococcus granulosus sodium:hydrogen exchanger 0.0083 0.2412 0.4421
Brugia malayi Cathepsin L-like precursor 0.0022 0.0112 0.0128
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1541 0.1772
Loa Loa (eye worm) ctsf protein 0.0031 0.0431 0.0496
Echinococcus granulosus cathepsin l cysteine peptidase 0.0031 0.0431 0.079
Entamoeba histolytica cysteine protease, putative 0.0031 0.0431 0.1845
Loa Loa (eye worm) hypothetical protein 0.0022 0.0112 0.0128
Trypanosoma brucei transcription factor BTF3, putative 0.0068 0.1843 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Loa Loa (eye worm) hypothetical protein 0.0163 0.5408 0.6217
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0057 0.1426 0.2482
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0828 0.0952
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.1843 0.175
Onchocerca volvulus 0.0031 0.0431 0.0323
Echinococcus multilocularis transcription factor btf3 0.0068 0.1843 0.3378
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0637 0.1167
Echinococcus multilocularis cathepsin L cysteine protease 0.0031 0.0431 0.079
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0163 0.5408 0.9914
Echinococcus multilocularis cathepsin b 0.0163 0.5408 0.9914
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0431 0.0323
Echinococcus granulosus cathepsin b 0.0163 0.5408 0.9914
Schistosoma mansoni cathepsin F (C01 family) 0.0022 0.0112 0.0205
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0431 0.0323
Toxoplasma gondii cathepsin B 0.0057 0.1426 0.705
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0431 0.0323
Trypanosoma cruzi cysteine peptidase, putative 0.0031 0.0431 0.0603
Onchocerca volvulus 0.0031 0.0431 0.0323
Brugia malayi beta-NAC-like protein 0.0068 0.1843 0.2118
Toxoplasma gondii NAC domain-containing protein 0.0068 0.1843 1
Onchocerca volvulus 0.0031 0.0431 0.0323
Brugia malayi Cathepsin L-like precursor 0.0031 0.0431 0.0496
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0637 0.1167
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0637 0.1167
Echinococcus multilocularis cysteine protease 0.0031 0.0431 0.079
Schistosoma mansoni transcription factor btf3 0.0068 0.1843 0.3378
Echinococcus multilocularis geminin 0.0165 0.5455 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.2412 0.2772
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0431 0.0323
Brugia malayi cathepsin L-like precursor 0.0022 0.0112 0.0128
Loa Loa (eye worm) fibroinase 0.0031 0.0431 0.0496
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0031 0.0431 0.0323
Brugia malayi Pre-SET motif family protein 0.0036 0.0637 0.0732
Trypanosoma cruzi transcription factor btf3, putative 0.0068 0.1843 0.3268
Leishmania major basic transcription factor 3a, putative 0.0068 0.1843 1
Onchocerca volvulus Cathepsin L homolog 0.0031 0.0431 0.0323
Echinococcus granulosus transcription factor btf3 0.0068 0.1843 0.3378
Brugia malayi Cathepsin L-like precursor 0.0031 0.0431 0.0496
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0431 0.0323
Schistosoma mansoni hypothetical protein 0.0041 0.0828 0.1518
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0083 0.2412 0.4421
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0083 0.2412 0.2326
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1541 0.1772
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0031 0.0431 0.0496
Loa Loa (eye worm) hypothetical protein 0.0022 0.0112 0.0128
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0083 0.2412 0.4421
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0637 0.1457
Onchocerca volvulus Cathepsin F homolog 0.0031 0.0431 0.0323
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0083 0.2412 0.2326
Loa Loa (eye worm) hypothetical protein 0.0031 0.0431 0.0496
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0068 0.1816 0.3329
Trypanosoma brucei cysteine peptidase C (CPC) 0.0057 0.1426 0.705
Trichomonas vaginalis conserved hypothetical protein 0.0068 0.1843 0.175
Onchocerca volvulus 0.0031 0.0431 0.0323
Onchocerca volvulus Sodium\/hydrogen exchanger homolog 0.0083 0.2412 0.2326
Loa Loa (eye worm) cysteine protease 0.0031 0.0431 0.0496
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0637 0.1167
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0637 0.1167
Brugia malayi Papain family cysteine protease containing protein 0.0031 0.0431 0.0496
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0031 0.0431 0.079
Brugia malayi Cathepsin L-like cysteine proteinase 0.0022 0.0112 0.0128
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0031 0.0431 0.0323
Trypanosoma cruzi cysteine peptidase, putative 0.0031 0.0431 0.0603
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Plasmodium falciparum basic transcription factor 3b, putative 0.0068 0.1843 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0637 0.0732
Giardia lamblia Sodium/hydrogen exchanger 3 0.0083 0.2412 1
Loa Loa (eye worm) sodium/hydrogen exchanger 3 family protein 0.0083 0.2412 0.2772
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0431 0.0323
Onchocerca volvulus 0.0031 0.0431 0.0323
Echinococcus multilocularis sodium:hydrogen exchanger 0.0083 0.2412 0.4421
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Echinococcus multilocularis sodium:hydrogen exchanger 0.0083 0.2412 0.4421
Schistosoma mansoni sodium/hydrogen exchanger 0.0083 0.2412 0.4421
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0057 0.1426 0.2614
Loa Loa (eye worm) hypothetical protein 0.0083 0.2412 0.2772
Loa Loa (eye worm) cathepsin B 0.0057 0.1426 0.1639
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0163 0.5408 0.9914
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0637 0.1167
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Echinococcus granulosus cathepsin L cysteine proteinase 0.0031 0.0431 0.079
Echinococcus multilocularis cysteine protease 0.0031 0.0431 0.079
Echinococcus granulosus sodium:hydrogen exchanger 0.0083 0.2412 0.4421
Loa Loa (eye worm) hypothetical protein 0.0041 0.0828 0.0952
Echinococcus granulosus sodium:hydrogen exchanger 2 (nhe2) 0.0068 0.1816 0.3329
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0163 0.5408 1
Schistosoma mansoni cathepsin F (C01 family) 0.0031 0.0431 0.079
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Trypanosoma cruzi transcription factor btf3, putative 0.0068 0.1843 0.3268
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0163 0.5408 0.9914
Echinococcus granulosus sodium:hydrogen exchanger 2 nhe2 0.0083 0.2412 0.4421
Onchocerca volvulus 0.0031 0.0431 0.0323
Onchocerca volvulus 0.0031 0.0431 0.0323
Onchocerca volvulus Cathepsin L homolog 0.0031 0.0431 0.0323
Brugia malayi Cathepsin L-like precursor 0.0031 0.0431 0.0496
Plasmodium vivax SET domain protein, putative 0.0036 0.0637 0.1457
Schistosoma mansoni hypothetical protein 0.0165 0.5455 1
Brugia malayi Cathepsin L-like precursor 0.0031 0.0431 0.0496
Brugia malayi Cathepsin L-like precursor 0.0031 0.0431 0.0496
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0431 0.0323
Loa Loa (eye worm) hypothetical protein 0.006 0.1541 0.1772
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0057 0.1426 0.705
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0431 0.0323
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0587 0.1076
Onchocerca volvulus 0.0036 0.0637 0.0531
Entamoeba histolytica hypothetical protein 0.0068 0.1843 1
Entamoeba histolytica cysteine proteinase, putative 0.0031 0.0431 0.1845
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0057 0.1426 0.1329
Loa Loa (eye worm) NHE-3 0.0083 0.2412 0.2772
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0163 0.5408 0.9914
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0031 0.0431 0.079
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.87 1
Loa Loa (eye worm) sodium/hydrogen exchanger 0.0083 0.2412 0.2772
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0083 0.2412 0.4421
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Echinococcus granulosus cathepsin l1 0.0031 0.0431 0.079
Brugia malayi sodium/hydrogen exchanger 3 family protein 0.0083 0.2412 0.2772
Loa Loa (eye worm) hypothetical protein 0.0022 0.0112 0.0128
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Entamoeba histolytica cysteine proteinase, putative 0.0031 0.0431 0.1845
Plasmodium vivax basic transcription factor 3b, putative 0.0068 0.1843 1
Trypanosoma cruzi cysteine peptidase, putative 0.0031 0.0431 0.0603
Trypanosoma cruzi cruzipain precursor, putative 0.0031 0.0431 0.0603
Schistosoma mansoni sodium/hydrogen exchanger 2 (nhe2) 0.0083 0.2412 0.4421
Entamoeba histolytica transcription factor BTF3, putative 0.0068 0.1843 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0637 0.1167
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323
Echinococcus multilocularis cathepsin L cysteine protease 0.0031 0.0431 0.079
Echinococcus multilocularis sodium:hydrogen exchanger 2 (nhe2) 0.0083 0.2412 0.4421
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0031 0.0431 0.0323
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1541 0.1772
Echinococcus granulosus cathepsin l1 0.0022 0.0112 0.0205
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0031 0.0431 0.0323

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No 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) 11.2202 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) 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
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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