Detailed information for compound 1343314

Basic information

Technical information
  • TDR Targets ID: 1343314
  • Name: N-[2-[(4-fluorophenyl)methyl]-5-methylpyrazol -3-yl]-2-(4-nitropyrazol-1-yl)acetamide
  • MW: 358.327 | Formula: C16H15FN6O3
  • H donors: 1 H acceptors: 5 LogP: 1.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(nn1Cc1ccc(cc1)F)C)Cn1ncc(c1)[N+](=O)[O-]
  • InChi: 1S/C16H15FN6O3/c1-11-6-15(22(20-11)8-12-2-4-13(17)5-3-12)19-16(24)10-21-9-14(7-18-21)23(25)26/h2-7,9H,8,10H2,1H3,(H,19,24)
  • InChiKey: PICFYQORZVJAOV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[(4-fluorophenyl)methyl]-5-methyl-pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
  • N-[2-[(4-fluorophenyl)methyl]-5-methyl-3-pyrazolyl]-2-(4-nitro-1-pyrazolyl)acetamide
  • N-[2-(4-fluorobenzyl)-5-methyl-pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
  • N-[2-[(4-fluorophenyl)methyl]-5-methyl-pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)ethanamide
  • MLS000729251
  • N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-2-(4-nitro-1H-pyrazol-1-yl)acetamide
  • SMR000307529
  • ZINC01429224
  • A3694/0156795

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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
Brugia malayi AMP-binding enzyme family protein 0.004 0.0224 0.0224
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0461 1 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.004 0.0224 1
Brugia malayi AMP-binding enzyme family protein 0.004 0.0224 0.0224
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.004 0.0224 0.0144
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.004 0.0224 0.0144
Onchocerca volvulus 0.004 0.0224 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.004 0.0224 0.0144
Loa Loa (eye worm) hypothetical protein 0.004 0.0224 0.0224
Leishmania major acetyl-CoA synthetase, putative 0.004 0.0224 0.0247
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.004 0.0224 0.0144
Trichomonas vaginalis antibiotic synthetase, putative 0.004 0.0224 0.5
Onchocerca volvulus 0.004 0.0224 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.004 0.0224 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.004 0.0224 0.0144
Plasmodium falciparum acetyl-CoA synthetase, putative 0.004 0.0224 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.004 0.0224 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.004 0.0224 0.0247
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.004 0.0224 0.0244
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.004 0.0224 0.0144
Brugia malayi AMP-binding enzyme family protein 0.004 0.0224 0.0224
Schistosoma mansoni FFA transport protein 0.0427 0.9199 1
Entamoeba histolytica acyl-coA synthetase, putative 0.004 0.0224 0.5
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.004 0.0224 0.0244
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.004 0.0224 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0224 0.0224
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.004 0.0224 0.0144
Onchocerca volvulus 0.004 0.0224 0.5
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.004 0.0224 0.0144
Brugia malayi acetyl-Coenzyme A synthetase 2 0.004 0.0224 0.0224
Loa Loa (eye worm) AMP-binding enzyme family protein 0.004 0.0224 0.0224
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.004 0.0224 0.0244
Loa Loa (eye worm) hypothetical protein 0.004 0.0224 0.0224
Brugia malayi AMP-binding enzyme family protein 0.004 0.0224 0.0224
Onchocerca volvulus 0.004 0.0224 0.5
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0427 0.9199 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.004 0.0224 0.0144
Echinococcus multilocularis long chain fatty acid transport protein 4 0.0427 0.9199 1
Brugia malayi AMP-binding enzyme family protein 0.004 0.0224 0.0224
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.004 0.0224 0.0144
Trypanosoma brucei acetyl-CoA synthetase, putative 0.004 0.0224 1
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.004 0.0224 0.0247
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.004 0.0224 0.5
Mycobacterium leprae possible long-chain acyl-CoA synthase 0.0421 0.9069 1
Leishmania major 4-coumarate:coa ligase-like protein 0.004 0.0224 0.0247
Entamoeba histolytica acyl-CoA synthetase, putative 0.004 0.0224 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0224 0.0224
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0461 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0421 0.9069 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.004 0.0224 0.0224
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.004 0.0224 0.0244
Trypanosoma cruzi fatty acid transporter protein-like, putative 0.0427 0.9199 1
Loa Loa (eye worm) oxidoreductase 0.004 0.0224 0.0224
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.004 0.0224 0.0144
Brugia malayi AMP-binding enzyme family protein 0.004 0.0224 0.0224
Leishmania major acetyl-CoA synthetase, putative 0.004 0.0224 0.0247
Plasmodium vivax acetyl-CoA synthetase, putative 0.004 0.0224 1
Echinococcus granulosus long chain fatty acid transport protein 4 0.0427 0.9199 1
Onchocerca volvulus 0.004 0.0224 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.004 0.0224 0.0247
Leishmania major fatty acid transporter protein-like protein 0.0421 0.9069 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0224 0.0224
Toxoplasma gondii propionate-CoA ligase 0.004 0.0224 1
Trichomonas vaginalis antibiotic synthetase, putative 0.004 0.0224 0.5
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.004 0.0224 0.0144
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.004 0.0224 0.0144

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4716 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) 3.1623 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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