Detailed information for compound 1448737

Basic information

Technical information
  • TDR Targets ID: 1448737
  • Name: 3-(4-fluorophenoxy)propyl 3-acetamidobenzoate
  • MW: 331.338 | Formula: C18H18FNO4
  • H donors: 1 H acceptors: 2 LogP: 3.08 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1cccc(c1)C(=O)OCCCOc1ccc(cc1)F
  • InChi: 1S/C18H18FNO4/c1-13(21)20-16-5-2-4-14(12-16)18(22)24-11-3-10-23-17-8-6-15(19)7-9-17/h2,4-9,12H,3,10-11H2,1H3,(H,20,21)
  • InChiKey: KBUQYETUTKYWQH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-acetamidobenzoic acid 3-(4-fluorophenoxy)propyl ester
  • ZINC04927230

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0049 0.268 0.3819
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3047 0.289
Echinococcus granulosus replication factor c subunit 1 0.0012 0.0419 0.0203
Loa Loa (eye worm) hypothetical protein 0.0012 0.0419 0.0419
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0419 0.0934
Echinococcus multilocularis cpg binding protein 0.0037 0.1921 0.1739
Brugia malayi topoisomerase 0.0012 0.0419 0.0419
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.3682 1
Echinococcus multilocularis protein dispatched 1 0.0058 0.3229 0.3076
Toxoplasma gondii ATPase, AAA family protein 0.0012 0.0419 0.08
Loa Loa (eye worm) hypothetical protein 0.0119 0.6907 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4336 0.4208
Loa Loa (eye worm) hypothetical protein 0.0051 0.2792 0.3923
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3047 0.289
Echinococcus multilocularis protein patched 0.0051 0.2792 0.2629
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4336 0.6179
Brugia malayi Pax transcription activation domain interacting protein 0.0012 0.0419 0.0419
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.0419 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.6907 0.6837
Echinococcus granulosus expressed conserved protein 0.0112 0.647 0.639
Echinococcus multilocularis nibrin 0.0012 0.0419 0.0203
Onchocerca volvulus 0.0012 0.0419 0.1703
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0349 0.0131
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0012 0.0419 0.08
Brugia malayi CXXC zinc finger family protein 0.0035 0.1801 0.246
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.2792 0.2629
Loa Loa (eye worm) hypothetical protein 0.0012 0.0419 0.0419
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4336 0.6179
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4336 0.6179
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.2792 0.3923
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0349 0.0315
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4336 0.6204
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0419 0.0934
Schistosoma mansoni cpg binding protein 0.0037 0.1921 0.2737
Onchocerca volvulus 0.0035 0.1801 1
Echinococcus granulosus cpg binding protein 0.0037 0.1921 0.1739
Giardia lamblia Replication factor C, subunit 1 0.0012 0.0419 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.6907 1
Trypanosoma cruzi FHA domain containing protein, putative 0.0012 0.0419 0.5
Schistosoma mansoni DNA ligase IV 0.0012 0.0419 0.0597
Brugia malayi TAR-binding protein 0.0076 0.4336 0.6204
Loa Loa (eye worm) hypothetical protein 0.0012 0.0419 0.0419
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.7018 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3047 0.4342
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4336 0.6204
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0341 0.0303
Brugia malayi RNA binding protein 0.0076 0.4336 0.6204
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.0419 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.6907 0.6837
Schistosoma mansoni cpg binding protein 0.0035 0.1801 0.2566
Loa Loa (eye worm) hypothetical protein 0.0062 0.3488 0.4951
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.4158 0.5925
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3047 0.4342
Echinococcus multilocularis replication factor c subunit 1 0.0012 0.0419 0.0203
Schistosoma mansoni chromosome transmission fidelity factor 0.0012 0.0419 0.0597
Echinococcus granulosus tar DNA binding protein 0.0076 0.4336 0.4208
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0419 0.0934
Loa Loa (eye worm) RNA binding protein 0.0076 0.4336 0.6204
Schistosoma mansoni hypothetical protein 0.0049 0.268 0.3819
Schistosoma mansoni topbp1 0.0012 0.0419 0.0597
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0012 0.0419 0.0419
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0419 0.0934
Treponema pallidum DNA ligase (lig) 0.0012 0.0419 0.5
Brugia malayi DKFZp564C0469 protein 0.0012 0.0419 0.0419
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0.0419 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4336 0.6179
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0419 0.0934
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3047 0.289
Echinococcus granulosus Protein patched homolog 1 0.0051 0.2792 0.2629
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0349 0.0131
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0012 0.0419 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.2792 0.2629
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1801 0.246
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4336 0.6179
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0419 0.0934
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0419 0.0934
Echinococcus multilocularis Niemann Pick C1 protein 0.017 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.3047 0.43
Loa Loa (eye worm) hypothetical protein 0.0012 0.0419 0.0419
Brugia malayi hypothetical protein 0.0012 0.0419 0.0419
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.2792 1
Schistosoma mansoni hypothetical protein 0.0049 0.268 0.3819
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0221 0.0315
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.3047 0.43
Schistosoma mansoni topbp1 0.0012 0.0419 0.0597
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4336 0.6204
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.6907 1
Schistosoma mansoni hypothetical protein 0.0049 0.268 0.3819
Schistosoma mansoni patched 1 0.0051 0.2792 0.3978
Brugia malayi hypothetical protein 0.0012 0.0419 0.0419
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3047 0.4342
Plasmodium vivax replication factor C subunit 1, putative 0.0012 0.0419 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0419 0.0934
Plasmodium falciparum replication factor C subunit 1, putative 0.0012 0.0419 1
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0012 0.0419 0.5
Brugia malayi CHE-14 protein 0.0051 0.2792 0.3923
Echinococcus granulosus nibrin 0.0012 0.0419 0.0203
Chlamydia trachomatis DNA ligase 0.0012 0.0419 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.0419 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0419 0.0934
Loa Loa (eye worm) hypothetical protein 0.0012 0.0419 0.0419
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.0419 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0419 0.0419
Schistosoma mansoni cpg binding protein 0.0037 0.1921 0.2737
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3047 0.289
Trichomonas vaginalis replication factor C large subunit, putative 0.0012 0.0419 0.0934
Echinococcus multilocularis expressed conserved protein 0.0112 0.647 0.639

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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