Detailed information for compound 1423359

Basic information

Technical information
  • TDR Targets ID: 1423359
  • Name: N-[(4-chlorophenyl)methyl]-2-(4-methoxy-3-mor pholin-4-ylsulfonylphenyl)acetamide
  • MW: 438.925 | Formula: C20H23ClN2O5S
  • H donors: 1 H acceptors: 3 LogP: 2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1S(=O)(=O)N1CCOCC1)CC(=O)NCc1ccc(cc1)Cl
  • InChi: 1S/C20H23ClN2O5S/c1-27-18-7-4-16(12-19(18)29(25,26)23-8-10-28-11-9-23)13-20(24)22-14-15-2-5-17(21)6-3-15/h2-7,12H,8-11,13-14H2,1H3,(H,22,24)
  • InChiKey: FIAQWHOSAOPLDN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4-chlorophenyl)methyl]-2-(4-methoxy-3-morpholinosulfonyl-phenyl)acetamide
  • N-[(4-chlorophenyl)methyl]-2-(4-methoxy-3-morpholinosulfonylphenyl)acetamide
  • N-(4-chlorobenzyl)-2-(4-methoxy-3-morpholinosulfonyl-phenyl)acetamide
  • N-[(4-chlorophenyl)methyl]-2-(4-methoxy-3-morpholin-4-ylsulfonyl-phenyl)ethanamide
  • T5395615

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Onchocerca volvulus 0.1303 0.1668 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0031 0.0158
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0031 0.6558
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0031 0.0031
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0031 0.0158
Loa Loa (eye worm) hypothetical protein 0.1303 0.1668 0.1664
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0031 0.0158
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0031 1
Schistosoma mansoni BC026374 protein (S09 family) 0.1303 0.1668 0.1664
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0031 0.0026
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0162 0.0157
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1303 0.1668 0.1664
Brugia malayi MH2 domain containing protein 0.0144 0.0162 0.0162
Echinococcus granulosus para nitrobenzyl esterase 0.1303 0.1668 0.1664
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0014 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0031 0.0158
Mycobacterium tuberculosis Conserved protein 0.0043 0.0031 0.0158
Echinococcus granulosus dna polymerase eta 0.0054 0.0045 0.004
Loa Loa (eye worm) hypothetical protein 0.1303 0.1668 0.1664
Mycobacterium ulcerans beta-lactamase 0.0043 0.0031 0.0158
Echinococcus granulosus carboxylesterase 5A 0.7711 1 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0005 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.0045 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0005 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.1303 0.1668 0.1664
Leishmania major hypothetical protein, conserved 0.003 0.0014 0.2319
Schistosoma mansoni gliotactin 0.1303 0.1668 0.1664
Echinococcus granulosus acetylcholinesterase 0.7711 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.1303 0.1668 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1303 0.1668 0.1664
Brugia malayi Carboxylesterase family protein 0.7711 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0014 0.2319
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.0024 0.4775
Loa Loa (eye worm) beta-lactamase 0.0043 0.0031 0.0026
Brugia malayi Carboxylesterase family protein 0.1303 0.1668 0.1668
Mycobacterium ulcerans lipase LipD 0.0043 0.0031 0.0158
Loa Loa (eye worm) hypothetical protein 0.1303 0.1668 0.1664
Brugia malayi beta-lactamase 0.0043 0.0031 0.0031
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.7711 1 1
Brugia malayi Carboxylesterase family protein 0.1303 0.1668 0.1668
Echinococcus granulosus family S9 non peptidase ue S09 family 0.1303 0.1668 0.1664
Brugia malayi Carboxylesterase family protein 0.1303 0.1668 0.1668
Loa Loa (eye worm) hypothetical protein 0.1303 0.1668 0.1664
Mycobacterium ulcerans hypothetical protein 0.0043 0.0031 0.0158
Loa Loa (eye worm) hypothetical protein 0.0043 0.0031 0.0026
Echinococcus granulosus neuroligin 0.1303 0.1668 0.1664
Onchocerca volvulus 0.1303 0.1668 1
Loa Loa (eye worm) hypothetical protein 0.1303 0.1668 0.1664
Loa Loa (eye worm) hypothetical protein 0.0043 0.0031 0.0026
Echinococcus multilocularis para nitrobenzyl esterase 0.1303 0.1668 0.1664
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1303 0.1668 1
Echinococcus multilocularis dna polymerase eta 0.0054 0.0045 0.004
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0031 0.0158
Mycobacterium tuberculosis Carboxylesterase LipT 0.1303 0.1668 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0031 0.0158
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0031 0.0158
Loa Loa (eye worm) hypothetical protein 0.0043 0.0031 0.0026
Loa Loa (eye worm) carboxylesterase 0.1303 0.1668 0.1664
Schistosoma mansoni hypothetical protein 0.0205 0.024 0.0236
Echinococcus multilocularis acetylcholinesterase 0.7711 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0031 0.0158
Schistosoma mansoni hypothetical protein 0.0205 0.024 0.0236
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.0045 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0014 0.5
Echinococcus multilocularis acetylcholinesterase 0.7711 1 1
Brugia malayi hypothetical protein 0.003 0.0014 0.0014
Echinococcus granulosus geminin 0.0205 0.024 0.0236
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0031 0.0026
Brugia malayi beta-lactamase family protein 0.0043 0.0031 0.0031
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0031 0.0158
Loa Loa (eye worm) hypothetical protein 0.0054 0.0045 0.004
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0031 0.0026
Echinococcus granulosus BC026374 protein S09 family 0.1303 0.1668 0.1664
Mycobacterium leprae Probable lipase LipE 0.0043 0.0031 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.1303 0.1668 1
Brugia malayi beta-lactamase family protein 0.0043 0.0031 0.0031
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0031 0.0026
Brugia malayi Carboxylesterase family protein 0.1303 0.1668 0.1668
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0336 0.1989
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0005 0.0005
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1303 0.1668 0.1664
Schistosoma mansoni acetylcholinesterase 0.1303 0.1668 0.1664
Loa Loa (eye worm) hypothetical protein 0.1303 0.1668 0.1664
Loa Loa (eye worm) hypothetical protein 0.7711 1 1
Leishmania major DNA polymerase eta, putative 0.0038 0.0024 0.4775
Loa Loa (eye worm) hypothetical protein 0.0043 0.0031 0.0026
Trichomonas vaginalis spcc417.12 protein, putative 0.1303 0.1668 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0031 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.1303 0.1668 0.1664
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0162 0.0157
Loa Loa (eye worm) hypothetical protein 0.1303 0.1668 0.1664
Echinococcus multilocularis carboxylesterase 5A 0.7711 1 1
Loa Loa (eye worm) hypothetical protein 0.7711 1 1
Echinococcus granulosus acetylcholinesterase 0.7711 1 1
Onchocerca volvulus 0.1303 0.1668 1
Leishmania major hypothetical protein, conserved 0.0043 0.0031 0.6558
Mycobacterium ulcerans carboxylesterase, LipT 0.1303 0.1668 1
Brugia malayi hypothetical protein 0.1303 0.1668 0.1668
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0031 0.0158
Loa Loa (eye worm) hypothetical protein 0.003 0.0014 0.0009
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0031 0.0158
Trichomonas vaginalis esterase, putative 0.0043 0.0031 0.0158
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0031 0.6558
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.0024 0.5795
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0031 0.0158
Mycobacterium tuberculosis Conserved protein 0.0043 0.0031 0.0158
Loa Loa (eye worm) acetylcholinesterase 1 0.7711 1 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0031 0.0026
Loa Loa (eye worm) carboxylesterase 0.1303 0.1668 0.1664
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.0045 0.0045
Onchocerca volvulus 0.1303 0.1668 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0031 0.5
Leishmania major DNA polymerase eta, putative 0.0054 0.0045 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0031 0.0026
Schistosoma mansoni DNA polymerase eta 0.0054 0.0045 0.004
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0014 0.2319
Onchocerca volvulus 0.1303 0.1668 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0031 0.0158
Mycobacterium tuberculosis Conserved protein 0.0043 0.0031 0.0158
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0014 0.2319
Loa Loa (eye worm) carboxylesterase 0.7711 1 1
Echinococcus multilocularis geminin 0.0205 0.024 0.0236
Loa Loa (eye worm) hypothetical protein 0.0043 0.0031 0.0026
Echinococcus multilocularis neuroligin 0.1303 0.1668 0.1664
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0031 0.0158
Schistosoma mansoni neuroligin 3 (S09 family) 0.1303 0.1668 0.1664
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0031 0.6558

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 0.4467 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.7943 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) 7.0795 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) 10.4179 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) 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) 89.1251 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) 100 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

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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