Detailed information for compound 1292188

Basic information

Technical information
  • TDR Targets ID: 1292188
  • Name: 2-ethyl-N-(2-fluoro-5-nitrophenyl)hexanamide
  • MW: 282.311 | Formula: C14H19FN2O3
  • H donors: 1 H acceptors: 3 LogP: 3.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(C(=O)Nc1cc(ccc1F)[N+](=O)[O-])CC
  • InChi: 1S/C14H19FN2O3/c1-3-5-6-10(4-2)14(18)16-13-9-11(17(19)20)7-8-12(13)15/h7-10H,3-6H2,1-2H3,(H,16,18)
  • InChiKey: VSOKYPWMFFMTRA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-ethyl-N-(2-fluoro-5-nitro-phenyl)hexanamide
  • Oprea1_142093
  • 2-Ethyl-hexanoic acid (2-fluoro-5-nitro-phenyl)-amide
  • BAS 01935951
  • AG-690/15431653
  • MLS000678418
  • SMR000284976
  • ST5011196
  • Oprea1_549912

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens fatty acid synthase Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
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
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
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
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.9635 1
Loa Loa (eye worm) fatty acid synthase 0.003 0.4277 0.3824
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.3131 0.4188
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1644 0.2199
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4361 0.5834
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.4752 0.6337
Onchocerca volvulus 0.0052 0.9025 0.9285
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.061 0.0817
Loa Loa (eye worm) hypothetical protein 0.0051 0.8643 0.8856
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.2588 0.3461
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.4752 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.4752 0.6357
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4361 0.5834
Mycobacterium ulcerans thioesterase 0.0025 0.3311 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.4752 0.6357
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0009 0.0042 0.0056
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4361 0.5834
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.4361 0.5834
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.4752 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.4361 0.581
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.2149 0.2574
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.0208 0.0279
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.3131 0.4188
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.3311 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.3131 0.4155
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.9635 1
Mycobacterium ulcerans fatty acid synthase Fas 0.0009 0.0042 0.0056
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.7476 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.4361 0.4361
Trichomonas vaginalis ferritin, putative 0.001 0.0208 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.9635 1
Mycobacterium ulcerans thioesterase TesA 0.0025 0.3311 0.443
Brugia malayi AMP-binding enzyme family protein 0.0028 0.3948 0.3948
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.0208 0.0279
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.3311 0.443
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.7476 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.9635 0.9635
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4752 0.6357
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.2547 0.3708
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.9635 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.0208 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9635 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.4361 0.5834
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0229 0.0306
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.3948 0.528
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.9635 1
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.0208 0.0279
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.0208 0.0224
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.2228 0.2941
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.4361 0.5834
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0208 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.4752 0.6357
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.4752 0.6337
Loa Loa (eye worm) hypothetical protein 0.0017 0.1592 0.0729
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9635 1
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.7476 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.2228 0.2981
Mycobacterium ulcerans polyketide synthase 0.003 0.4361 0.5834
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9635 1
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.7476 1
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.2228 0.2981
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.4361 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.4752 0.6357
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.9416 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.4168 0.5576
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.0208 0.0279
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.3948 0.3444
Mycobacterium ulcerans polyketide synthase 0.0032 0.4752 0.6357
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.4168 0.5576
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.4361 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.3214 0.4299

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 3.19 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 4.44 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 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 (binding) = 15.8489 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 (binding) 22.3872 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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