Detailed information for compound 1346147

Basic information

Technical information
  • TDR Targets ID: 1346147
  • Name: N-(3-fluorophenyl)-3-pyrrol-1-ylpropanamide
  • MW: 232.254 | Formula: C13H13FN2O
  • H donors: 1 H acceptors: 1 LogP: 1.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)F)CCn1cccc1
  • InChi: 1S/C13H13FN2O/c14-11-4-3-5-12(10-11)15-13(17)6-9-16-7-1-2-8-16/h1-5,7-8,10H,6,9H2,(H,15,17)
  • InChiKey: RETCOAKVWDFNOI-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-fluorophenyl)-3-pyrrol-1-yl-propanamide
  • N-(3-fluorophenyl)-3-(1-pyrrolyl)propanamide
  • N-(3-fluorophenyl)-3-pyrrol-1-yl-propionamide
  • MLS000094082
  • N-(3-fluorophenyl)-3-(1H-pyrrol-1-yl)propanamide
  • SMR000029697

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642

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) nuclear hormone receptor family member nhr-31 0.0161 0.315 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Onchocerca volvulus Bile acid receptor homolog 0.0161 0.315 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0161 0.315 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0076 0.14 0.1387
Brugia malayi nuclear receptor NHR-88 0.0076 0.14 0.4345
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0161 0.315 0.3139
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0085 0.1588 0.1574
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0161 0.315 0.3139
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0076 0.14 0.1387
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Loa Loa (eye worm) hypothetical protein 0.0161 0.315 1
Echinococcus granulosus nuclear receptor nhr 48 0.0076 0.14 0.1387
Loa Loa (eye worm) hypothetical protein 0.0085 0.1588 0.4946
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0552 0.1594
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0161 0.315 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0161 0.315 0.3139
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.119 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0161 0.315 1
Brugia malayi Nuclear hormone receptor E75 0.0076 0.14 0.4345
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0161 0.315 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0161 0.315 0.3139
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0161 0.315 0.3139
Echinococcus granulosus Nuclear hormone receptor HR96 0.0076 0.14 0.1387
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0161 0.315 0.3139
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0161 0.315 0.3139
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0085 0.1588 0.4946
Brugia malayi Nuclear hormone receptor-like 1 0.0085 0.1588 0.4951
Leishmania major hypothetical protein, conserved 0.003 0.0465 0.5
Schistosoma mansoni thyroid hormone receptor 0.0161 0.315 0.3139
Schistosoma mansoni cpg binding protein 0.0035 0.0552 0.0537
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0465 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0161 0.315 0.3139
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0161 0.315 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0161 0.315 1
Brugia malayi steroid hormone receptor 0.0161 0.315 1
Brugia malayi hypothetical protein 0.002 0.0243 0.0602
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0161 0.315 0.3139
Schistosoma mansoni RAR-like nuclear receptor 0.0161 0.315 0.3139
Schistosoma mansoni cpg binding protein 0.0037 0.0593 0.0578
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0076 0.14 0.1387
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0076 0.14 0.3266
Schistosoma mansoni hypothetical protein 0.0014 0.0119 0.0104
Brugia malayi Nuclear hormone receptor-like 1 0.0161 0.315 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0161 0.315 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0593 0.0578
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0161 0.315 0.3139
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0119 0.0104
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1352 0.1338
Loa Loa (eye worm) hypothetical protein 0.0161 0.315 1
Schistosoma mansoni nuclear receptor nhr-48 0.0076 0.14 0.1387
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0161 0.315 0.3139
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Trichomonas vaginalis helicase, putative 0.0008 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0161 0.315 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1588 0.4946
Brugia malayi hypothetical protein 0.0085 0.1588 0.4951
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0 0.5
Brugia malayi nuclear hormone receptor family member odr-7 0.0076 0.14 0.4345
Loa Loa (eye worm) steroid hormone receptor 0.0161 0.315 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0161 0.315 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0059 0.0044
Schistosoma mansoni nuclear receptor 0.0076 0.14 0.1387
Brugia malayi ecdysteroid receptor 0.0161 0.315 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.315 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0161 0.315 1
Brugia malayi nuclear hormone receptor 0.0161 0.315 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Schistosoma mansoni nuclear hormone receptor 0.0076 0.14 0.1387
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0161 0.315 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0161 0.315 0.3139
Loa Loa (eye worm) hypothetical protein 0.0085 0.1588 0.4946
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0465 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.315 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0076 0.14 0.4345
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0119 0.0104
Echinococcus granulosus ecdysone induced protein 78C 0.0161 0.315 0.3139
Brugia malayi nuclear receptor NHR-67 0.0076 0.14 0.4345
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0161 0.315 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) DR-78 0.0076 0.14 0.434
Loa Loa (eye worm) nuclear hormone receptor 0.0076 0.14 0.434
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0161 0.315 1
Brugia malayi nuclear hormone receptor 0.0076 0.14 0.4345
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0076 0.14 0.1387
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0076 0.14 0.1387
Brugia malayi Nuclear hormone receptor E75 0.0076 0.14 0.4345
Brugia malayi Steroid receptor seven-up type 2 0.0161 0.315 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.1588 0.4946
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0161 0.315 0.3139
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0161 0.315 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0076 0.14 0.1387
Brugia malayi hypothetical protein 0.0076 0.14 0.4345
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0161 0.315 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0076 0.14 0.434
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.0076 0.14 0.434
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0161 0.315 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0465 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Brugia malayi hypothetical protein 0.003 0.0465 0.132
Brugia malayi nuclear receptor RXR 0.0076 0.14 0.4345
Brugia malayi hypothetical protein 0.0085 0.1588 0.4951
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0059 0.0044
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0161 0.315 0.3139
Onchocerca volvulus 0.0161 0.315 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0076 0.14 0.1387
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0085 0.1588 0.1574
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Loa Loa (eye worm) hypothetical protein 0.0085 0.1588 0.4946
Brugia malayi CXXC zinc finger family protein 0.0035 0.0552 0.1602
Brugia malayi ecdysone receptor 0.0076 0.14 0.4345
Brugia malayi nuclear receptor RXR 0.0085 0.1588 0.4951
Brugia malayi nuclear receptor NHR-88 0.0161 0.315 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0161 0.315 0.3139
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0465 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0161 0.315 0.3139
Schistosoma mansoni steroid hormone receptor ad4bp 0.0161 0.315 0.3139
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0161 0.315 0.3139
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0076 0.14 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0161 0.315 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0076 0.14 0.3266
Loa Loa (eye worm) hypothetical protein 0.0161 0.315 1
Schistosoma mansoni zinc finger protein 0.0076 0.14 0.1387
Loa Loa (eye worm) hypothetical protein 0.003 0.0465 0.1312
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0161 0.315 0.3139
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0161 0.315 1
Echinococcus granulosus cpg binding protein 0.0037 0.0593 0.0578
Loa Loa (eye worm) hypothetical protein 0.0161 0.315 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0161 0.315 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Loa Loa (eye worm) hypothetical protein 0.0161 0.315 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0161 0.315 1
Schistosoma mansoni cpg binding protein 0.0037 0.0593 0.0578
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0161 0.315 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Brugia malayi conserved hypotetical protein 0.0076 0.14 0.4345
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0161 0.315 0.3139
Brugia malayi tailless protein 0.0076 0.14 0.4345
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Onchocerca volvulus 0.0076 0.14 0.3266
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0465 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0161 0.315 0.3139
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Onchocerca volvulus 0.0076 0.14 0.3266
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Brugia malayi hypothetical protein 0.0076 0.14 0.4345
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0085 0.1588 0.1574
Schistosoma mansoni coup transcription factor 0.0161 0.315 0.3139
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0076 0.14 0.1387
Brugia malayi nuclear hormone receptor family member nhr-6 0.0076 0.14 0.4345
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0161 0.315 0.3139
Echinococcus granulosus thyroid hormone receptor alpha 0.0076 0.14 0.1387
Echinococcus multilocularis ecdysone induced protein 78C 0.0161 0.315 0.3139
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Echinococcus multilocularis nuclear receptor nhr 48 0.0076 0.14 0.1387
Echinococcus granulosus Nuclear hormone receptor HR96 0.0076 0.14 0.1387
Schistosoma mansoni hypothetical protein 0.0494 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0 0.5
Schistosoma mansoni nuclear receptor 0.0076 0.14 0.1387
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0161 0.315 1
Brugia malayi orphan nuclear receptor NR2E1 0.0076 0.14 0.4345
Loa Loa (eye worm) hypothetical protein 0.0076 0.14 0.434
Loa Loa (eye worm) hypothetical protein 0.0161 0.315 1
Brugia malayi Nuclear hormone receptor-like 1 0.0085 0.1588 0.4951
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0161 0.315 0.3139
Schistosoma mansoni nuclear hormone receptor 0.0161 0.315 0.3139
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0161 0.315 0.3139
Schistosoma mansoni nuclear hormone receptor 0.0076 0.14 0.1387
Echinococcus multilocularis FTZ F1 alpha 0.0161 0.315 0.3139
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0465 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0085 0.1588 0.1574

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0329 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) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 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) 11.6891 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (binding) = 44.6684 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) 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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