Detailed information for compound 1234669

Basic information

Technical information
  • TDR Targets ID: 1234669
  • Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloroph enyl)methylsulfanyl]acetamide
  • MW: 349.832 | Formula: C17H16ClNO3S
  • H donors: 1 H acceptors: 1 LogP: 3.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1ccc2c(c1)OCO2)CSCc1ccc(cc1)Cl
  • InChi: 1S/C17H16ClNO3S/c18-14-4-1-12(2-5-14)9-23-10-17(20)19-8-13-3-6-15-16(7-13)22-11-21-15/h1-7H,8-11H2,(H,19,20)
  • InChiKey: BTUBUUVCTJAXOD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylthio]acetamide
  • N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorobenzyl)thio]acetamide
  • N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)methylsulfanyl]ethanamide
  • MLS000569420
  • SMR000155015
  • Enamine_001538
  • Oprea1_493737
  • ZINC00151778

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 TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens calcium channel, voltage-dependent, T type, alpha 1H subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog Get druggable targets OG5_129328 All targets in OG5_129328
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
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 %
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
Schistosoma mansoni DNA polymerase eta 0.0023 0.0218 0.0741
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0218 0.0218
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2109 0.2109
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0218 0.0741
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0218 0.0741
Trypanosoma brucei unspecified product 0.0023 0.0218 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2109 0.2109
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2944 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2944 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1133 0.1133
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0218 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.0218 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.97 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0218 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0218 0.0741
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0218 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.1133 0.3848
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0218 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2944 0.2944
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0218 0.0741
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2944 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0218 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0218 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2944 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.2944 0.2944
Loa Loa (eye worm) hypothetical protein 0.0041 0.1133 0.1133
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0218 0.0741
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0218 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.0218 0.0741
Brugia malayi TAR-binding protein 0.0076 0.2944 0.2944
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0218 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0.0218 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0218 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0.0218 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.0218 0.0741
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2944 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0218 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0218 0.0218
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 0.2944 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0218 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2944 0.2944
Brugia malayi RNA binding protein 0.0076 0.2944 0.2944
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2109 0.2109
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0218 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.0218 0.0741
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0218 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0218 0.0218
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2944 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0218 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.006 0.2109 0.2109
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0218 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0218 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2944 0.2944

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 4.2 uM PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 17.7828 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.