Detailed information for compound 1390500

Basic information

Technical information
  • TDR Targets ID: 1390500
  • Name: methyl 4-chloro-2-[(2-chloro-6-fluorophenyl)m ethyl-methylsulfonylamino]benzoate
  • MW: 406.256 | Formula: C16H14Cl2FNO4S
  • H donors: 0 H acceptors: 3 LogP: 3.77 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1N(S(=O)(=O)C)Cc1c(F)cccc1Cl)Cl
  • InChi: 1S/C16H14Cl2FNO4S/c1-24-16(21)11-7-6-10(17)8-15(11)20(25(2,22)23)9-12-13(18)4-3-5-14(12)19/h3-8H,9H2,1-2H3
  • InChiKey: IRVDBCFCKYCZRR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-chloro-2-[(2-chloro-6-fluoro-phenyl)methyl-methylsulfonyl-amino]benzoate
  • 4-chloro-2-[(2-chloro-6-fluorophenyl)methyl-methylsulfonylamino]benzoic acid methyl ester
  • 4-chloro-2-[(2-chloro-6-fluoro-benzyl)-mesyl-amino]benzoic acid methyl ester
  • methyl 4-chloro-2-[(2-chloro-6-fluorobenzyl)(methylsulfonyl)amino]benzoate
  • SR-01000003354-2
  • ZINC01044582
  • MLS000849772
  • SMR000455790

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mucolipin 3 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Danio rerio Ion channel NompC Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_136415 All targets in OG5_136415
Schistosoma japonicum expressed protein Get druggable targets OG5_129484 All targets in OG5_129484
Onchocerca volvulus Get druggable targets OG5_136415 All targets in OG5_136415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_136415 All targets in OG5_136415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_136415 All targets in OG5_136415
Wolbachia endosymbiont of Brugia malayi ankyrin repeat-containing protein Get druggable targets OG5_136415 All targets in OG5_136415
Schistosoma mansoni mucolipin Get druggable targets OG5_129484 All targets in OG5_129484
Onchocerca volvulus Get druggable targets OG5_136415 All targets in OG5_136415
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_136415 All targets in OG5_136415
Brugia malayi Coelomocyte uptake defective protein 5 Get druggable targets OG5_129484 All targets in OG5_129484
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_136415 All targets in OG5_136415
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) ion channel NompC Get druggable targets OG5_136415 All targets in OG5_136415
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04994 mucolipin 3, putative Get druggable targets OG5_129484 All targets in OG5_129484
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_136415 All targets in OG5_136415
Echinococcus granulosus mucolipin 3 Get druggable targets OG5_129484 All targets in OG5_129484
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_136415 All targets in OG5_136415
Brugia malayi ion channel NompC Get druggable targets OG5_136415 All targets in OG5_136415
Brugia malayi ion channel NompC Get druggable targets OG5_136415 All targets in OG5_136415
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_136415 All targets in OG5_136415
Schistosoma mansoni mucolipin Get druggable targets OG5_129484 All targets in OG5_129484
Giardia lamblia Protein 21.1 Get druggable targets OG5_136415 All targets in OG5_136415
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis mucolipin 3 Get druggable targets OG5_129484 All targets in OG5_129484
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) mucolipin 1 Get druggable targets OG5_129484 All targets in OG5_129484
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_136415 All targets in OG5_136415
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Onchocerca volvulus Ion channel NompC   1614 aa 1627 aa 41.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni mucolipin 0.0079 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6922 0.6922
Echinococcus multilocularis transient receptor potential cation channel 0.0003 0.002 0.002
Echinococcus multilocularis mucolipin 3 0.0079 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0003 0.002 0.002
Brugia malayi hypothetical protein 0.0043 0.5378 0.5378
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6922 0.6922
Schistosoma mansoni hypothetical protein 0.0007 0.0552 0.0552
Brugia malayi ion channel NompC 0.0013 0.1412 0.1412
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5378 0.5378
Schistosoma mansoni transient receptor potential channel 0.0003 0.0022 0.0022
Leishmania major hypothetical protein, conserved 0.0007 0.0552 0.5
Wolbachia endosymbiont of Brugia malayi ankyrin repeat-containing protein 0.0013 0.1386 0.5
Echinococcus granulosus polycystic kidney disease protein 2 0.0007 0.0552 0.0552
Schistosoma mansoni hypothetical protein 0.0043 0.5378 0.5378
Echinococcus multilocularis transient receptor potential cation channel 0.0003 0.002 0.002
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5378 0.5378
Brugia malayi ion channel NompC 0.0015 0.1693 0.1693
Loa Loa (eye worm) hypothetical protein 0.0013 0.1386 0.1386
Loa Loa (eye worm) hypothetical protein 0.0013 0.1386 0.1386
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6922 0.6922
Schistosoma mansoni hypothetical protein 0.0007 0.0552 0.0552
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.6922 0.6922
Toxoplasma gondii hypothetical protein 0.0009 0.0859 1
Entamoeba histolytica hypothetical protein 0.0043 0.5378 1
Echinococcus granulosus Polycystic kidney disease protein 0.0007 0.0552 0.0552
Loa Loa (eye worm) hypothetical protein 0.0013 0.1386 0.1386
Onchocerca volvulus 0.0013 0.1386 1
Echinococcus granulosus mucolipin 3 0.0079 1 1
Loa Loa (eye worm) hypothetical protein 0.0003 0.002 0.002
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0 0.5
Onchocerca volvulus 0.0013 0.1386 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5378 0.5378
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.6922 0.6922
Entamoeba histolytica hypothetical protein 0.0043 0.5378 1
Loa Loa (eye worm) mucolipin 1 0.0079 1 1
Echinococcus granulosus short transient receptor potential channel 6 0.0003 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0013 0.1386 0.1386
Entamoeba histolytica hypothetical protein 0.0043 0.5378 1
Onchocerca volvulus 0.0013 0.1386 1
Trypanosoma brucei Polycystin cation channel, putative 0.0007 0.0552 0.5
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0003 0.002 0.002
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0013 0.1386 0.1386
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0002 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6922 0.6922
Loa Loa (eye worm) hypothetical protein 0.0013 0.1386 0.1386
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0002 0 0.5
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.5378 1
Echinococcus multilocularis polycystic kidney disease protein 2 0.0007 0.0552 0.0552
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6922 0.6922
Trypanosoma cruzi hypothetical protein, conserved 0.0007 0.0552 0.5
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0002 0 0.5
Giardia lamblia Protein 21.1 0.0013 0.1386 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0007 0.0552 0.5
Trypanosoma cruzi Polycystin cation channel, putative 0.0007 0.0552 0.5
Schistosoma mansoni mucolipin 0.0072 0.9138 0.9138
Trypanosoma cruzi Polycystin cation channel, putative 0.0007 0.0552 0.5
Echinococcus granulosus polycystin 2 0.0007 0.0552 0.0552
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0002 0 0.5
Echinococcus multilocularis Polycystic kidney disease protein 0.0007 0.0552 0.0552
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6922 0.6922
Loa Loa (eye worm) ion channel NompC 0.0015 0.1693 0.1693
Brugia malayi olfactory channel protein osm-9 0.0003 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0013 0.1386 0.1386
Schistosoma mansoni polycystin 1-related 0.0007 0.0552 0.0552
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6922 0.6922
Loa Loa (eye worm) hypothetical protein 0.0013 0.1386 0.1386

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.49 um PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ] ChEMBL. No reference
EC50 (functional) = 6.15 um PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ] ChEMBL. No reference
Potency (functional) 0.3294 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) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 18.3564 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) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) = 79.4328 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
Plasmodium falciparum ChEMBL23
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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