Detailed information for compound 1315008

Basic information

Technical information
  • TDR Targets ID: 1315008
  • Name: [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylp yrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylat e
  • MW: 380.412 | Formula: C22H21FN2O3
  • H donors: 0 H acceptors: 3 LogP: 3.65 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CCn1c(C)cc(c1C)C(=O)COC(=O)c1ccncc1
  • InChi: 1S/C22H21FN2O3/c1-15-13-20(21(26)14-28-22(27)18-7-10-24-11-8-18)16(2)25(15)12-9-17-3-5-19(23)6-4-17/h3-8,10-11,13H,9,12,14H2,1-2H3
  • InChiKey: AEJZEYURHJYWAM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] pyridine-4-carboxylate
  • 4-pyridinecarboxylic acid [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
  • isonicotinic acid [2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl] ester
  • ZINC03292623
  • SMR000343730
  • T0520-5285
  • MLS000770404

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding 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
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
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 ulcerans DNA polymerase IV 0.0023 0.0692 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0692 0.0692
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0692 0.1004
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3423 0.4963
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0692 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0692 0.0692
Brugia malayi RNA binding protein 0.0076 0.3423 0.4963
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0692 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0692 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0692 0.1004
Leishmania major DNA polymerase kappa, putative 0.0023 0.0692 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0692 0.0692
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0692 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0692 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.0692 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0692 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Echinococcus granulosus dna polymerase eta 0.0023 0.0692 0.0692
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0692 0.1004
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0692 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.3423 0.4963
Brugia malayi MH2 domain containing protein 0.0144 0.6896 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0692 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6896 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0692 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0692 0.0692
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Loa Loa (eye worm) hypothetical protein 0.0023 0.0692 0.1004
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0692 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.0692 0.0692
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0692 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0692 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0692 0.0692
Brugia malayi TAR-binding protein 0.0076 0.3423 0.4963
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3423 0.4963
Leishmania major DNA polymerase eta, putative 0.0023 0.0692 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0692 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.3423 0.3423
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0692 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.0692 0.0692
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0692 0.5
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3423 0.3423
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0692 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6896 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3423 0.3423
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3423 0.4963
Trypanosoma brucei unspecified product 0.0023 0.0692 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0692 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.0692 0.0692

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8356 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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. 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 (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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) 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 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) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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.

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