Detailed information for compound 1427650

Basic information

Technical information
  • TDR Targets ID: 1427650
  • Name: 2-(2-chloro-4-fluorophenoxy)-N-[(4-hydroxy-3, 5-dimethylphenyl)methyl]acetamide
  • MW: 337.773 | Formula: C17H17ClFNO3
  • H donors: 2 H acceptors: 2 LogP: 3.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cc(C)c(c(c1)C)O)COc1ccc(cc1Cl)F
  • InChi: 1S/C17H17ClFNO3/c1-10-5-12(6-11(2)17(10)22)8-20-16(21)9-23-15-4-3-13(19)7-14(15)18/h3-7,22H,8-9H2,1-2H3,(H,20,21)
  • InChiKey: PVWBFHDONSWECA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-chloro-4-fluoro-phenoxy)-N-[(4-hydroxy-3,5-dimethyl-phenyl)methyl]acetamide
  • 2-(2-chloro-4-fluoro-phenoxy)-N-(4-hydroxy-3,5-dimethyl-benzyl)acetamide
  • 2-(2-chloro-4-fluoro-phenoxy)-N-[(4-hydroxy-3,5-dimethyl-phenyl)methyl]ethanamide
  • ZINC03420511
  • MLS000775551
  • SMR000370431
  • T5337717

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 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 granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Brugia malayi Bromodomain containing protein 0.022 0.5778 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0532 0.0845
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.6014 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0136 0.3083 0.3163
Echinococcus multilocularis Bromodomain containing protein 0.0098 0.1836 0.3022
Loa Loa (eye worm) hypothetical protein 0.0058 0.0532 0.0921
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.079 0.1276
Echinococcus multilocularis geminin 0.0205 0.529 0.8791
Trichomonas vaginalis bromodomain-containing protein, putative 0.0136 0.3083 0.3163
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0532 0.0845
Echinococcus granulosus bromodomain containing 2 0.022 0.5778 0.9605
Schistosoma mansoni hypothetical protein 0.0042 0.0027 0.0027
Toxoplasma gondii bromodomain-containing protein 0.0098 0.1836 0.5
Brugia malayi hypothetical protein 0.0042 0.0027 0.0046
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0616 0.1067
Entamoeba histolytica bromodomain-containing protein 0.0098 0.1836 1
Echinococcus granulosus geminin 0.0205 0.529 0.8791
Loa Loa (eye worm) hypothetical protein 0.022 0.5778 1
Loa Loa (eye worm) bromodomain containing protein 0.0098 0.1836 0.3177
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0616 0.1067
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0532 0.0532
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.079 0.1276
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.079 0.1276
Trichomonas vaginalis bromodomain-containing protein, putative 0.0136 0.3083 0.3163
Schistosoma mansoni hypothetical protein 0.0205 0.529 0.529
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.6014 1
Schistosoma mansoni hypothetical protein 0.0205 0.529 0.529
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.261 0.1964
Brugia malayi Bromodomain containing protein 0.022 0.5778 1
Giardia lamblia Kinase, putative 0.0098 0.1836 0.5
Entamoeba histolytica bromodomain-containing protein 0.0098 0.1836 1
Brugia malayi hypothetical protein 0.0083 0.1363 0.236
Schistosoma mansoni bromodomain-containing protein 3 brd3 0.022 0.5778 0.5778
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0532 0.0921
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.079 0.079
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0532 0.0532
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0616 0.1067
Trichomonas vaginalis bromodomain-containing protein, putative 0.022 0.5778 1
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0532 0.0845
Onchocerca volvulus 0.0176 0.4374 1
Brugia malayi mbt repeat family protein 0.0058 0.0532 0.0921
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.079 0.1368
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0532 0.0845
Trichomonas vaginalis conserved hypothetical protein 0.0136 0.3083 0.3163
Entamoeba histolytica bromodomain-containing protein 0.0098 0.1836 1
Brugia malayi hypothetical protein 0.0176 0.4374 0.757
Loa Loa (eye worm) hypothetical protein 0.006 0.0616 0.1067
Loa Loa (eye worm) hypothetical protein 0.0066 0.079 0.1368
Brugia malayi mbt repeat family protein 0.0058 0.0532 0.0921
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0532 0.0532
Trichomonas vaginalis bromodomain containing protein, putative 0.0136 0.3083 0.3163
Echinococcus multilocularis bromodomain containing 2 0.022 0.5778 0.9605
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.079 0.1276
Onchocerca volvulus 0.0098 0.1836 0.3393
Trichomonas vaginalis bromodomain-containing protein, putative 0.022 0.5778 1
Loa Loa (eye worm) MBCTL1 0.0066 0.079 0.1368
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0176 0.4374 0.757

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.058 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) = 0.0891 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 0.2936 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) 7.0795 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] 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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