Detailed information for compound 1269468

Basic information

Technical information
  • TDR Targets ID: 1269468
  • Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3 -(4-fluorophenyl)prop-2-enoate
  • MW: 315.339 | Formula: C18H18FNO3
  • H donors: 0 H acceptors: 2 LogP: 3.25 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(/C=C/c1ccc(cc1)F)OCC(=O)c1cc(n(c1C)C)C
  • InChi: 1S/C18H18FNO3/c1-12-10-16(13(2)20(12)3)17(21)11-23-18(22)9-6-14-4-7-15(19)8-5-14/h4-10H,11H2,1-3H3/b9-6+
  • InChiKey: OREMULXHBQDEJP-RMKNXTFCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
  • 3-(4-fluorophenyl)prop-2-enoic acid [2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl] ester
  • (E)-3-(4-fluorophenyl)prop-2-enoic acid [2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl] ester
  • 3-(4-fluorophenyl)acrylic acid [2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] ester
  • (E)-3-(4-fluorophenyl)acrylic acid [2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] ester
  • ZINC04836253
  • T5355233

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0271 0.0256 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0032 0.1155
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0007 0.121
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0022 0.0783
Echinococcus granulosus solute carrier family 5 0.003 0.0017 0.0575
Trypanosoma brucei PAB1-binding protein , putative 0.002 0.0007 0.121
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0032 0.1155
Trypanosoma brucei protein kinase, putative 0.0052 0.0039 1
Leishmania major hypothetical protein, conserved 0.0035 0.0022 0.5412
Loa Loa (eye worm) hypothetical protein 0.0035 0.0022 0.0783
Mycobacterium ulcerans hypothetical protein 0.0035 0.0022 0.002
Loa Loa (eye worm) beta-lactamase 0.0035 0.0022 0.0783
Mycobacterium ulcerans lipase LipD 0.0035 0.0022 0.002
Schistosoma mansoni sodium/solute symporter 0.003 0.0017 0.0575
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0015 0.0002 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0039 0.2411
Brugia malayi hypothetical protein 0.002 0.0007 0.027
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.0039 0.1447
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0022 0.002
Plasmodium vivax ataxin-2 like protein, putative 0.002 0.0007 0.2236
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0039 0.2411
Schistosoma mansoni inositol transporter 0.003 0.0017 0.0575
Toxoplasma gondii LsmAD domain-containing protein 0.002 0.0007 0.121
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0022 0.1305
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0039 0.2411
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0007 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.0039 1
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.003 0.0017 0.0575
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0039 1
Trypanosoma cruzi PAB1-binding protein , putative 0.002 0.0007 0.121
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0022 0.002
Echinococcus multilocularis high affinity choline transporter 1 0.0271 0.0256 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0032 0.1155
Echinococcus granulosus sodium:myo inositol cotransporter 0.003 0.0017 0.0575
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0022 0.002
Brugia malayi MAP kinase sur-1 0.0052 0.0039 0.1529
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0022 0.002
Mycobacterium tuberculosis Conserved protein 0.0035 0.0022 0.002
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0039 0.2411
Brugia malayi exodeoxyribonuclease III family protein 0.0015 0.0002 0.0096
Onchocerca volvulus 0.0035 0.0022 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0022 0.0783
Loa Loa (eye worm) hypothetical protein 0.0035 0.0022 0.0783
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0022 0.5412
Brugia malayi beta-lactamase family protein 0.0035 0.0022 0.0872
Mycobacterium ulcerans TetR family transcriptional regulator 1.0134 1 1
Brugia malayi beta-lactamase family protein 0.0035 0.0022 0.0872
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0032 0.1155
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.021 0.0208
Loa Loa (eye worm) hypothetical protein 0.0174 0.0159 0.6186
Trichomonas vaginalis esterase, putative 0.0035 0.0022 0.1305
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0022 0.1305
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0022 0.1305
Mycobacterium ulcerans transcriptional regulator 1.0134 1 1
Schistosoma mansoni high-affinity choline transporter 0.0271 0.0256 1
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0022 0.002
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.0039 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0022 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0032 0.1155
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 1.0134 1 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0022 0.5412
Loa Loa (eye worm) hypothetical protein 0.003 0.0017 0.0575
Treponema pallidum exodeoxyribonuclease (exoA) 0.0015 0.0002 0.5
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.003 0.0017 0.0575
Mycobacterium ulcerans beta-lactamase 0.0035 0.0022 0.002
Echinococcus granulosus sodium:glucose cotransporter 0.003 0.0017 0.0575
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0032 0.124
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.0039 0.1447
Plasmodium falciparum ataxin-2 like protein, putative 0.002 0.0007 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0022 0.0783
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0032 0.1155
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0022 0.5412
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.0039 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0022 0.1305
Echinococcus granulosus sodium:glucose cotransporter 2 0.003 0.0017 0.0575
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.0039 1
Brugia malayi Sodium:solute symporter family protein 0.003 0.0017 0.0666
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0022 0.0872
Onchocerca volvulus 0.0035 0.0022 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0007 0.0175
Brugia malayi GH02984p 0.0271 0.0256 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.003 0.0017 0.0575
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0039 0.1447
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0022 0.002
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0022 0.002
Brugia malayi beta-lactamase 0.0035 0.0022 0.0872
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.0039 1
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0174 0.0159 0.6223
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0022 0.002
Mycobacterium tuberculosis Conserved protein 0.0035 0.0022 0.002
Loa Loa (eye worm) hypothetical protein 0.0035 0.0022 0.0783
Loa Loa (eye worm) hypothetical protein 0.0035 0.0022 0.0783
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.003 0.0017 0.3976
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0022 0.0783
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.0039 0.1447
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0022 0.1305
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0032 0.1155
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.0039 0.1447
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0022 0.002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0032 0.1155
Mycobacterium tuberculosis Conserved protein 0.0035 0.0022 0.002
Onchocerca volvulus 0.0035 0.0022 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0022 0.0783
Echinococcus multilocularis solute carrier family 5 0.003 0.0017 0.0575
Trichomonas vaginalis conserved hypothetical protein 0.0169 0.0154 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0022 0.0783
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.0039 0.1447
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.0039 1
Mycobacterium ulcerans AcrR family transcriptional regulator 1.0134 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0039 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0022 0.5412
Schistosoma mansoni inositol transporter 0.003 0.0017 0.0575
Leishmania major hypothetical protein, conserved 0.002 0.0007 0.121
Echinococcus multilocularis sodium:glucose cotransporter 2 0.003 0.0017 0.0575
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0022 0.0783
Echinococcus granulosus high affinity choline transporter 1 0.0271 0.0256 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.0039 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0015 0.0002 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 37.933 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 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) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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