Detailed information for compound 1337531

Basic information

Technical information
  • TDR Targets ID: 1337531
  • Name: (2-chloro-6-fluorophenyl)methyl 4-acetyl-3,5- dimethyl-1H-pyrrole-2-carboxylate
  • MW: 323.747 | Formula: C16H15ClFNO3
  • H donors: 1 H acceptors: 2 LogP: 3.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)c1c(C)[nH]c(c1C)C(=O)OCc1c(F)cccc1Cl
  • InChi: 1S/C16H15ClFNO3/c1-8-14(10(3)20)9(2)19-15(8)16(21)22-7-11-12(17)5-4-6-13(11)18/h4-6,19H,7H2,1-3H3
  • InChiKey: HREXTGNGPHDOHT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2-chloro-6-fluoro-phenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
  • 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (2-chloro-6-fluorophenyl)methyl ester
  • 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid (2-chloro-6-fluoro-benzyl) ester
  • (2-chloro-6-fluoro-phenyl)methyl 4-ethanoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
  • MLS000516238
  • SMR000342471
  • ZINC03412239
  • T5278844

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein, conserved 0.0211 0.122 0.5
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.139 0.867 1
Loa Loa (eye worm) hypothetical protein 0.006 0.027 0.1595
Loa Loa (eye worm) hypothetical protein 0.0041 0.015 0.0884
Leishmania major UDP-galactopyranose mutase 0.0211 0.122 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0164 0.5
Brugia malayi intermediate filament protein 0.0033 0.0096 0.0564
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0211 0.122 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.16 1 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.122 0.7204
Trypanosoma cruzi UDP-galactopyranose mutase 0.0211 0.122 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0096 0.0564
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.027 0.1595
Schistosoma mansoni hypothetical protein 0.0043 0.0164 0.0154
Loa Loa (eye worm) hypothetical protein 0.0286 0.1694 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.16 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.015 0.0884
Echinococcus multilocularis protoporphyrinogen oxidase 0.16 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0096 0.0564
Onchocerca volvulus 0.0058 0.0258 0.1442
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1694 0.1944
Echinococcus granulosus lysine specific histone demethylase 1A 0.0211 0.122 0.1397
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0211 0.122 0.1211
Brugia malayi amine oxidase, flavin-containing family protein 0.0211 0.122 0.7204
Toxoplasma gondii histone lysine-specific demethylase 0.0211 0.122 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.0258 0.0248
Loa Loa (eye worm) hypothetical protein 0.0211 0.122 0.7204
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.6076 0.6072
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0164 0.0178
Trypanosoma cruzi UDP-galactopyranose mutase 0.0211 0.122 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.001 0.006
Entamoeba histolytica hypothetical protein 0.0043 0.0164 0.5
Echinococcus granulosus lamin 0.0033 0.0096 0.0099
Schistosoma mansoni hypothetical protein 0.0058 0.0258 0.0248
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0096 0.0564
Loa Loa (eye worm) hypothetical protein 0.0211 0.122 0.7204
Brugia malayi hypothetical protein 0.0211 0.122 0.7204
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0258 0.1522
Brugia malayi Latrophilin receptor protein 2 0.0019 0.001 0.006
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0211 0.122 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1694 0.1685
Echinococcus granulosus lysine specific histone demethylase 1A 0.0211 0.122 0.1397
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.001 0.006
Echinococcus multilocularis musashi 0.0033 0.0096 0.0085
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.027 0.1595
Brugia malayi hypothetical protein 0.0286 0.1694 1
Onchocerca volvulus 0.0211 0.122 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0096 0.0564
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.027 0.1595
Plasmodium vivax hypothetical protein, conserved 0.0211 0.122 0.5
Brugia malayi hypothetical protein 0.0043 0.0164 0.097
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.16 1 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0211 0.122 0.5
Plasmodium falciparum protoporphyrinogen oxidase 0.0211 0.122 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0164 0.0154
Schistosoma mansoni intermediate filament proteins 0.0033 0.0096 0.0085
Loa Loa (eye worm) hypothetical protein 0.0211 0.122 0.7204
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0801 0.4726
Loa Loa (eye worm) hypothetical protein 0.0032 0.0092 0.0542
Loa Loa (eye worm) hypothetical protein 0.0211 0.122 0.7204
Loa Loa (eye worm) hypothetical protein 0.0211 0.122 0.7204
Echinococcus granulosus protoporphyrinogen oxidase 0.139 0.867 1
Schistosoma mansoni lamin 0.0033 0.0096 0.0085
Schistosoma mansoni amine oxidase 0.0211 0.122 0.1211
Echinococcus multilocularis lamin dm0 0.0033 0.0096 0.0085
Schistosoma mansoni hypothetical protein 0.0041 0.015 0.014
Entamoeba histolytica hypothetical protein 0.0043 0.0164 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0801 0.4726
Echinococcus multilocularis lamin 0.0033 0.0096 0.0085
Schistosoma mansoni lamin 0.0033 0.0096 0.0085
Brugia malayi SWIRM domain containing protein 0.0211 0.122 0.7204
Schistosoma mansoni amine oxidase 0.0211 0.122 0.1211
Echinococcus multilocularis 0.0211 0.122 0.1211
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.001 0.006
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0211 0.122 0.1211
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0211 0.122 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0164 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0211 0.122 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.0801 0.4726
Echinococcus granulosus intermediate filament protein 0.0033 0.0096 0.0099
Echinococcus granulosus lamin dm0 0.0033 0.0096 0.0099
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0164 0.0154

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 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) 7.3048 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) 7.9433 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) 14.1254 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) 14.1254 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.