Detailed information for compound 1307605

Basic information

Technical information
  • TDR Targets ID: 1307605
  • Name: 1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol- 3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)pheno xy]ethanone
  • MW: 411.466 | Formula: C24H26FNO4
  • H donors: 2 H acceptors: 3 LogP: 3.56 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cc(F)cc(c1OCC(=O)c1cc(n(c1C)c1ccc(c(c1)C)C)C)CO
  • InChi: 1S/C24H26FNO4/c1-14-5-6-21(7-15(14)2)26-16(3)8-22(17(26)4)23(29)13-30-24-18(11-27)9-20(25)10-19(24)12-28/h5-10,27-28H,11-13H2,1-4H3
  • InChiKey: NQOALKLMEGSGLC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone
  • 1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyrrolyl]-2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]ethanone
  • 1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-fluoro-2,6-dimethylol-phenoxy)ethanone
  • T0519-7095
  • MLS000335440
  • SMR000250216

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
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 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 hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 tuberculosis Long conserved protein 0.0295 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1493 0.2551
Brugia malayi Muscleblind-like protein 0.018 0.5853 0.5853
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0413 0.5
Echinococcus multilocularis muscleblind protein 0.018 0.5853 0.5853
Brugia malayi hypothetical protein 0.002 0.0022 0.0022
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1313 0.1313
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1493 0.2551
Giardia lamblia Hypothetical protein 0.0295 1 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0413 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0295 1 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0413 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0413 0.5
Mycobacterium ulcerans putative transglutaminase-like protein 0.0295 1 0.5
Leishmania major hypothetical protein, conserved 0.003 0.0413 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0413 0.5
Mycobacterium ulcerans hypothetical protein 0.0295 1 0.5
Echinococcus granulosus muscleblind protein 0.018 0.5853 0.5853
Mycobacterium ulcerans transglutaminase family protein 0.0295 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.6732 0.6732
Giardia lamblia Transglutaminase/protease, putative 0.0295 1 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4539 0.7755
Echinococcus granulosus Transglutaminase 0.0295 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0802 0.137
Echinococcus multilocularis muscleblind protein 1 0.018 0.5853 0.5853
Trichomonas vaginalis peptide N-glycanase, putative 0.0295 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1313 0.1313
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1493 0.1493
Brugia malayi MH2 domain containing protein 0.0144 0.4539 0.4539
Mycobacterium tuberculosis Conserved hypothetical protein 0.0295 1 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1313 0.2243
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1313 0.1313
Mycobacterium leprae Conserved hypothetical protein 0.0295 1 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0802 0.0802
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1313 0.1313
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0802 0.0802
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1313 0.1313
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0413 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1493 0.1493
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1313 0.1313
Echinococcus multilocularis geminin 0.0205 0.6732 0.6732
Schistosoma mansoni hypothetical protein 0.0205 0.6732 0.6732
Mycobacterium tuberculosis Conserved hypothetical protein 0.0295 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1313 0.1313
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0413 0.5
Echinococcus granulosus geminin 0.0205 0.6732 0.6732
Echinococcus multilocularis Transglutaminase 0.0295 1 1
Brugia malayi hypothetical protein 0.0148 0.4676 0.4676
Loa Loa (eye worm) hypothetical protein 0.003 0.0413 0.0706
Loa Loa (eye worm) hypothetical protein 0.018 0.5853 1
Loa Loa (eye worm) hypothetical protein 0.018 0.5853 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.4676 0.7989
Mycobacterium ulcerans hypothetical protein 0.0295 1 0.5
Mycobacterium tuberculosis Conserved protein 0.0295 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4539 0.7755
Brugia malayi hypothetical protein 0.003 0.0413 0.0413
Schistosoma mansoni hypothetical protein 0.0295 1 1
Onchocerca volvulus 0.0295 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0148 0.4676 0.7989
Mycobacterium leprae Conserved hypothetical protein 0.0295 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 1 (SRC-1) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 631, 731, 1032, 1300 ] ChEMBL. No reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 2 (SRC-2) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ] ChEMBL. No reference
EC50 (functional) > 79.37 um PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for agonists of the steroid receptor coactivator 3 (SRC-3) recruitment by the peroxisome proliferator-activated receptor gamma (PPARgamma). (Class of assay: confirmatory) [Related pubchem assays: 1032, 631, 731 ] ChEMBL. No reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (binding) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1995 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) 9.285 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) 9.285 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 14.581 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 for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] 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) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 32.6427 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 for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 70.7946 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) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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