Detailed information for compound 663311

Basic information

Technical information
  • TDR Targets ID: 663311
  • Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-(2,4-dimet hyl-6-nitrophenoxy)acetamide
  • MW: 394.806 | Formula: C18H19ClN2O6
  • H donors: 1 H acceptors: 3 LogP: 3.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(Cl)c(cc1NC(=O)COc1c(C)cc(cc1[N+](=O)[O-])C)OC
  • InChi: 1S/C18H19ClN2O6/c1-10-5-11(2)18(14(6-10)21(23)24)27-9-17(22)20-13-8-15(25-3)12(19)7-16(13)26-4/h5-8H,9H2,1-4H3,(H,20,22)
  • InChiKey: MYUWWBNGGBKMAE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-chloro-2,5-dimethoxy-phenyl)-2-(2,4-dimethyl-6-nitro-phenoxy)acetamide
  • N-(4-chloro-2,5-dimethoxy-phenyl)-2-(2,4-dimethyl-6-nitro-phenoxy)ethanamide
  • Oprea1_283194
  • MLS000574701
  • SMR000196129
  • ZINC01157681
  • STK155716

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae Probable lipase LipE 0.0033 0.007 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0024 0.0043 0.0043
Brugia malayi beta-lactamase family protein 0.0033 0.007 0.0018
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0033 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0033 0.007 0.0018
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0027 0.0052 0.0052
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.0081 0.0081
Trypanosoma cruzi Aph-1 protein, putative 0.126 0.3877 1
Schistosoma mansoni hypothetical protein 0.0027 0.0054 0.0054
Brugia malayi Calcitonin receptor-like protein seb-1 0.0085 0.0232 0.0181
Schistosoma mansoni transcription factor LCR-F1 0.0027 0.0054 0.0054
Schistosoma mansoni hypothetical protein 0.0205 0.0604 0.0604
Mycobacterium tuberculosis Probable lipase LipE 0.0033 0.007 0.0807
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0036 0.0081 0.003
Entamoeba histolytica hypothetical protein 0.0027 0.0054 0.5
Entamoeba histolytica hypothetical protein 0.0027 0.0054 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.0081 0.0081
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0036 0.0081 0.0081
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0033 0.007 0.0807
Loa Loa (eye worm) hypothetical protein 0.0033 0.007 0.0018
Echinococcus multilocularis gamma secretase subunit aph 1 0.3233 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0085 0.0232 0.0181
Echinococcus multilocularis beta LACTamase domain containing family member 0.0033 0.007 0.007
Loa Loa (eye worm) hypothetical protein 0.0033 0.007 0.0018
Mycobacterium ulcerans beta-lactamase 0.0033 0.007 1
Schistosoma mansoni hypothetical protein 0.0027 0.0052 0.0052
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0027 0.0052 0.0052
Loa Loa (eye worm) beta-lactamase 0.0033 0.007 0.0018
Mycobacterium ulcerans lipase LipD 0.0033 0.007 1
Schistosoma mansoni hypothetical protein 0.0027 0.0052 0.0052
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0024 0.0043 0.0043
Schistosoma mansoni gamma-secretase subunit aph-1 0.3233 1 1
Echinococcus granulosus geminin 0.0205 0.0604 0.0604
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0036 0.0081 0.003
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0027 0.0052 0.0052
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.0081 0.0081
Trichomonas vaginalis esterase, putative 0.0033 0.007 0.5
Brugia malayi beta-lactamase family protein 0.0033 0.007 0.0018
Trypanosoma brucei Aph-1 protein, putative 0.126 0.3877 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.007 0.0018
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0033 0.007 0.007
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0017 0.0022 0.5
Mycobacterium tuberculosis Conserved protein 0.0033 0.007 0.0807
Mycobacterium tuberculosis Probable hydrolase 0.0033 0.007 0.0807
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0185 0.0544 0.0495
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0036 0.0081 0.0081
Trichomonas vaginalis D-aminoacylase, putative 0.0033 0.007 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0033 0.007 0.0807
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.0544 0.0495
Leishmania major hypothetical protein, conserved 0.0033 0.007 0.5
Mycobacterium ulcerans hypothetical protein 0.0033 0.007 1
Echinococcus multilocularis GPCR, family 2 0.0027 0.0052 0.0052
Trichomonas vaginalis penicillin-binding protein, putative 0.0033 0.007 0.5
Entamoeba histolytica hypothetical protein 0.0027 0.0054 0.5
Toxoplasma gondii ABC1 family protein 0.0033 0.007 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0027 0.0054 0.0054
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0017 0.0022 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0033 0.007 0.0018
Trypanosoma cruzi Aph-1 protein, putative 0.126 0.3877 1
Plasmodium vivax hypothetical protein, conserved 0.0033 0.007 0.5
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.3233 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0058 0.0148 0.0097
Entamoeba histolytica hypothetical protein 0.0027 0.0054 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.0033 0.007 0.0807
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0017 0.0022 0.5
Brugia malayi hypothetical protein 0.0027 0.0054 0.0002
Trichomonas vaginalis D-aminoacylase, putative 0.0033 0.007 0.5
Brugia malayi beta-lactamase 0.0033 0.007 0.0018
Schistosoma mansoni hypothetical protein 0.0027 0.0052 0.0052
Trichomonas vaginalis D-aminoacylase, putative 0.0033 0.007 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0033 0.007 0.0807
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0208 0.0615 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0033 0.007 0.007
Onchocerca volvulus Tyrosine kinase homolog 0.0185 0.0541 1
Echinococcus multilocularis nmda type glutamate receptor 0.0024 0.0043 0.0043
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0085 0.0232 0.0181
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0027 0.0052 0.0052
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0033 0.007 0.0018
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0027 0.0054 0.0054
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.0081 0.0081
Mycobacterium tuberculosis Probable lipase LipD 0.0033 0.007 0.0807
Echinococcus granulosus GPCR family 2 0.0027 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0058 0.0148 0.0148
Mycobacterium tuberculosis Conserved protein 0.0033 0.007 0.0807
Trichomonas vaginalis penicillin-binding protein, putative 0.0033 0.007 0.5
Schistosoma mansoni hypothetical protein 0.0027 0.0052 0.0052
Schistosoma mansoni hypothetical protein 0.0205 0.0604 0.0604
Loa Loa (eye worm) hypothetical protein 0.0033 0.007 0.0018
Onchocerca volvulus 0.018 0.0528 0.9723
Loa Loa (eye worm) hypothetical protein 0.0033 0.007 0.0018
Mycobacterium ulcerans esterase/lipase LipP 0.0033 0.007 1
Mycobacterium tuberculosis Conserved protein 0.0033 0.007 0.0807
Chlamydia trachomatis glutamine binding protein 0.0017 0.0022 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.0232 0.0181
Echinococcus multilocularis geminin 0.0205 0.0604 0.0604
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0036 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0058 0.0148 0.0097
Echinococcus granulosus gamma secretase subunit aph 1 0.3233 1 1
Mycobacterium leprae conserved hypothetical protein 0.0033 0.007 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0033 0.007 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.3225 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
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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.