Detailed information for compound 1394869

Basic information

Technical information
  • TDR Targets ID: 1394869
  • Name: N-[2,4-dichloro-5-(phenylmethoxy)phenyl]-4-me thoxybenzamide
  • MW: 402.271 | Formula: C21H17Cl2NO3
  • H donors: 1 H acceptors: 1 LogP: 5.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)Nc1cc(OCc2ccccc2)c(cc1Cl)Cl
  • InChi: 1S/C21H17Cl2NO3/c1-26-16-9-7-15(8-10-16)21(25)24-19-12-20(18(23)11-17(19)22)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,24,25)
  • InChiKey: YHAKEJQVGNZXFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2,4-dichloro-5-(phenylmethoxy)phenyl]-4-methoxy-benzamide
  • N-[5-(benzyloxy)-2,4-dichloro-phenyl]-4-methoxy-benzamide
  • ZINC01392306
  • Oprea1_490319
  • 5L-577S
  • MLS000326201
  • N-[5-(benzyloxy)-2,4-dichlorophenyl]-4-methoxybenzenecarboxamide
  • SMR000170328

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Casein kinase II, alpha chain 0.0395 0.3711 0.9889
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0116 0.0712 0.1772
Entamoeba histolytica casein kinase, putative 0.0395 0.3711 0.9889
Loa Loa (eye worm) hypothetical protein 0.006 0.0108 0.0289
Trichomonas vaginalis CMGC family protein kinase 0.0395 0.3711 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0108 0.0137
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0116 0.0712 0.1792
Trichomonas vaginalis CMGC family protein kinase 0.0395 0.3711 1
Entamoeba histolytica protein kinase domain containing protein 0.0116 0.0712 0.1772
Brugia malayi intracellular kinase 0.0116 0.0712 0.1772
Trichomonas vaginalis CMGC family protein kinase 0.0395 0.3711 1
Leishmania major casein kinase II, putative 0.0395 0.3711 1
Trichomonas vaginalis CMGC family protein kinase 0.0116 0.0712 0.1792
Trichomonas vaginalis CMGC family protein kinase 0.0395 0.3711 1
Giardia lamblia Kinase, CMGC CK2 0.0395 0.3711 1
Brugia malayi Cytochrome P450 family protein 0.0059 0.0094 0.0099
Plasmodium falciparum glycogen synthase kinase 3 0.0116 0.0712 0.1792
Echinococcus multilocularis protein kinase shaggy 0.0116 0.0712 0.0658
Onchocerca volvulus 0.0116 0.0712 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0108 0.0289
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0116 0.0712 0.1899
Echinococcus multilocularis casein kinase ii subunit alpha 0.0395 0.3711 0.3674
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0116 0.0712 0.0658
Entamoeba histolytica protein kinase domain containing protein 0.0116 0.0712 0.1772
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0056 0.0058 0.0154
Giardia lamblia Kinase, CMGC GSK 0.0116 0.0712 0.1792
Plasmodium falciparum casein kinase 2, alpha subunit 0.0395 0.3711 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0094 0.0252
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0399 0.3752 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0116 0.0712 0.1899
Trichomonas vaginalis CMGC family protein kinase 0.0116 0.0712 0.1792
Trichomonas vaginalis CMGC family protein kinase 0.0395 0.3711 1
Giardia lamblia Kinase, CMGC GSK 0.0116 0.0712 0.1792
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0116 0.0712 0.1792
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0395 0.3711 1
Trypanosoma cruzi casein kinase II, putative 0.0395 0.3711 1
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0395 0.3711 0.9891
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0399 0.3752 0.3715
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0056 0.0058 0.0154
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0116 0.0712 0.1792
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0399 0.3752 1
Schistosoma mansoni protein kinase 0.0395 0.3711 0.9889
Trichomonas vaginalis CMGC family protein kinase 0.0395 0.3711 1
Trypanosoma brucei Casein kinase II 0.0395 0.3711 1
Plasmodium vivax unspecified product 0.0395 0.3711 1
Entamoeba histolytica protein kinase domain containing protein 0.0399 0.3752 1
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0399 0.3752 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0116 0.0712 0.1792
Schistosoma mansoni serine/threonine protein kinase 0.0399 0.3752 1
Entamoeba histolytica protein kinase domain containing protein 0.0395 0.3711 0.9889
Echinococcus granulosus protein kinase shaggy 0.0116 0.0712 0.1772
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0108 0.0137
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0056 0.0058 0.0154
Trypanosoma brucei protein kinase, putative 0.0116 0.0712 0.1792
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0116 0.0712 0.1772
Entamoeba histolytica protein kinase, putative 0.0116 0.0712 0.1772
Toxoplasma gondii CMGC kinase, CK2 family 0.0395 0.3711 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0395 0.3711 0.9889
Trichomonas vaginalis CMGC family protein kinase 0.0395 0.3711 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.316227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 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) 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) 13.1154 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) 31.6228 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) 35.4813 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 112.2018 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

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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