Detailed information for compound 1394574

Basic information

Technical information
  • TDR Targets ID: 1394574
  • Name: 2-[1-(2,4-dimethoxyphenyl)imidazol-2-yl]sulfa nyl-N-[(4-fluorophenyl)methyl]acetamide
  • MW: 401.455 | Formula: C20H20FN3O3S
  • H donors: 1 H acceptors: 2 LogP: 3.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1n1ccnc1SCC(=O)NCc1ccc(cc1)F
  • InChi: 1S/C20H20FN3O3S/c1-26-16-7-8-17(18(11-16)27-2)24-10-9-22-20(24)28-13-19(25)23-12-14-3-5-15(21)6-4-14/h3-11H,12-13H2,1-2H3,(H,23,25)
  • InChiKey: RCHORBZVNPEJIG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[1-(2,4-dimethoxyphenyl)-2-imidazolyl]thio]-N-[(4-fluorophenyl)methyl]acetamide
  • 2-[[1-(2,4-dimethoxyphenyl)imidazol-2-yl]thio]-N-(4-fluorobenzyl)acetamide
  • 2-[1-(2,4-dimethoxyphenyl)imidazol-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]ethanamide
  • 2-{[1-(2,4-dimethoxyphenyl)-1H-imidazol-2-yl]thio}-N-(4-fluorobenzyl)acetamide
  • MLS000621260
  • SMR000310427
  • ZINC04248688

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis DNA polymerase eta, putative 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
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei 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
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana 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
Schistosoma mansoni DNA polymerase eta 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
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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, 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
Brugia malayi ImpB/MucB/SamB family protein 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
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase 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
Trypanosoma cruzi 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
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
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
Echinococcus multilocularis dna polymerase eta 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0792 0.0005
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Echinococcus granulosus cathepsin l1 0.0023 0.0787 0.0787
Plasmodium falciparum eukaryotic initiation factor 4A 0.008 1 1
Treponema pallidum ATP-dependent RNA helicase 0.008 1 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0792 0.0005
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.1487 0.1487
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Schistosoma mansoni DNA polymerase eta 0.0054 0.5801 0.5801
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.008 1 1
Leishmania major cathepsin L-like protease 0.0023 0.0787 0.0787
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.1487 0.1487
Leishmania major cathepsin L-like protease 0.0023 0.0787 0.0787
Trypanosoma brucei cytochrome P450, putative 0.0028 0.1487 0.1487
Leishmania major cathepsin L-like protease 0.0023 0.0787 0.0787
Loa Loa (eye worm) fibroinase 0.0023 0.0787 0.0787
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.008 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0792 0.0792
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0792 0.0792
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0023 0.0787 0.0787
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.008 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0792 0.5323
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.5801 0.5801
Trypanosoma brucei unspecified product 0.0023 0.0792 0.0792
Echinococcus multilocularis cysteine protease 0.0023 0.0787 0.0787
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.5801 0.5801
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Loa Loa (eye worm) CYP4Cod1 0.0028 0.1487 0.1487
Brugia malayi Cytochrome P450 family protein 0.0058 0.6478 0.6478
Leishmania major cysteine peptidase A (CPA) 0.0023 0.0787 0.0787
Loa Loa (eye worm) ctsf protein 0.0023 0.0787 0.0787
Brugia malayi Cathepsin L-like precursor 0.0023 0.0787 0.0787
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.008 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0023 0.0787 0.0787
Echinococcus multilocularis eukaryotic initiation factor 4A 0.008 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0792 0.0792
Trypanosoma cruzi cysteine peptidase, putative 0.0023 0.0787 0.0787
Leishmania major DNA polymerase eta, putative 0.0054 0.5801 0.5801
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.1487 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.008 1 1
Brugia malayi Cytochrome P450 family protein 0.0028 0.1487 0.1487
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.008 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0023 0.0787 0.0787
Leishmania major eukaryotic initiation factor 4a, putative 0.008 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0023 0.0787 0.0787
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0023 0.0787 0.0787
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.008 1 1
Leishmania major cathepsin L-like protease 0.0023 0.0787 0.0787
Toxoplasma gondii cathepsin CPL 0.0023 0.0787 0.0787
Echinococcus granulosus dna polymerase kappa 0.0023 0.0792 0.0792
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.008 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0792 0.0792
Brugia malayi Papain family cysteine protease containing protein 0.0023 0.0787 0.0787
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Mycobacterium leprae putative cytochrome p450 0.0018 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.6478 0.6478
Leishmania major DNA polymerase eta, putative 0.0038 0.3184 0.3184
Brugia malayi Cathepsin L-like precursor 0.0023 0.0787 0.0787
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0792 0.0792
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Echinococcus multilocularis cysteine protease 0.0023 0.0787 0.0787
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.5801 0.5801
Leishmania major eukaryotic initiation factor 4a, putative 0.008 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0792 0.0005
Leishmania major cytochrome p450-like protein 0.0028 0.1487 0.1487
Leishmania major cathepsin L-like protease 0.0023 0.0787 0.0787
Leishmania major cathepsin L-like protease 0.0023 0.0787 0.0787
Brugia malayi Cathepsin L-like precursor 0.0023 0.0787 0.0787
Leishmania major DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Loa Loa (eye worm) hypothetical protein 0.0054 0.5801 0.5801
Echinococcus multilocularis cathepsin L cysteine protease 0.0023 0.0787 0.0787
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0792 0.0792
Loa Loa (eye worm) hypothetical protein 0.008 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0023 0.0787 0.0787
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0792 0.0792
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Echinococcus multilocularis dna polymerase eta 0.0054 0.5801 0.5801
Echinococcus granulosus dna polymerase eta 0.0054 0.5801 0.5801
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.008 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0023 0.0787 0.0787
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.008 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0023 0.0787 0.0787
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.3184 0.3184
Giardia lamblia Translation initiation factor eIF-4A, putative 0.008 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0792 0.0792
Brugia malayi Cytochrome P450 family protein 0.0028 0.1487 0.1487
Brugia malayi Cathepsin L-like precursor 0.0023 0.0787 0.0787
Brugia malayi Cathepsin L-like precursor 0.0023 0.0787 0.0787
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.008 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0023 0.0787 0.0787
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0792 0.5323
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0023 0.0787 0.0787
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Mycobacterium leprae Conserved hypothetical protein 0.0018 0 0.5
Leishmania major cathepsin L-like protease 0.0023 0.0787 0.0787
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0792 0.0792
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.1487 0.1487
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0023 0.0787 0.0787
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0792 0.0792
Brugia malayi Cathepsin L-like precursor 0.0023 0.0787 0.0787
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0792 0.0792
Echinococcus granulosus eukaryotic initiation factor 4A 0.008 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Plasmodium vivax RNA helicase-1, putative 0.008 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.008 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0023 0.0787 0.0787
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.3184 0.3184
Leishmania major cathepsin L-like protease 0.0023 0.0787 0.0787
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0792 0.0792
Loa Loa (eye worm) hypothetical protein 0.0023 0.0787 0.0787
Loa Loa (eye worm) cysteine protease 0.0023 0.0787 0.0787
Trypanosoma cruzi cruzipain precursor, putative 0.0023 0.0787 0.0787
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0792 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.008 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Echinococcus granulosus eukaryotic initiation factor 4A III 0.008 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0023 0.0787 0.0787
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.1487 0.1487
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0792 0.0792
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0792 0.0792

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0029 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) 2.8184 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 6.3096 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) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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