Detailed information for compound 1499182

Basic information

Technical information
  • TDR Targets ID: 1499182
  • Name: 1-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1- yl)propyl]-5-pyrrol-1-ylpyrazole-4-carboxamid e
  • MW: 410.488 | Formula: C22H27FN6O
  • H donors: 1 H acceptors: 2 LogP: 2.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)CCCNC(=O)c1cnn(c1n1cccc1)c1ccc(cc1)F
  • InChi: 1S/C22H27FN6O/c1-26-13-15-27(16-14-26)10-4-9-24-21(30)20-17-25-29(19-7-5-18(23)6-8-19)22(20)28-11-2-3-12-28/h2-3,5-8,11-12,17H,4,9-10,13-16H2,1H3,(H,24,30)
  • InChiKey: LEPFSMZMNYPAON-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-fluorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-5-pyrrol-1-yl-pyrazole-4-carboxamide
  • 1-(4-fluorophenyl)-N-[3-(4-methyl-1-piperazinyl)propyl]-5-(1-pyrrolyl)-4-pyrazolecarboxamide
  • E751-4390
  • NCGC00124898-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 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
Entamoeba histolytica pyruvate:ferredoxin oxidoreductase 0.008 0.0724 1
Schistosoma mansoni thyroid hormone receptor 0.0136 0.183 0.2173
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0327 0.5574 1
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0552 1 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0126 0.163 0.2924
Treponema pallidum pyruvate oxidoreductase 0.008 0.0724 0.5
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0316 0.5357 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0287 0.4792 0.8596
Loa Loa (eye worm) ILVBL protein 0.0334 0.5718 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0178 0.2654 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0327 0.5574 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0098 0.1075 0.0378
Schistosoma mansoni acetolactate synthase 0.0472 0.8421 1
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0316 0.5368 0.8578
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0327 0.5574 0.6619
Mycobacterium ulcerans hypothetical protein 0.0552 1 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0287 0.4792 0.6242
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0178 0.2654 0.5
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0178 0.2654 0.5
Onchocerca volvulus 0.0238 0.382 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0287 0.4792 0.8596
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0316 0.5357 0.4994
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0327 0.5574 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0327 0.5574 1
Plasmodium falciparum acyl-CoA synthetase 0.0316 0.5357 0.5
Schistosoma mansoni thyroid hormone receptor 0.0136 0.183 0.2173
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0327 0.5574 1
Mycobacterium ulcerans hypothetical protein 0.0178 0.2654 0.208
Echinococcus multilocularis thyroid hormone receptor alpha 0.0136 0.183 0.3282
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0327 0.5574 1
Schistosoma mansoni acetolactate synthase 0.0472 0.8421 1
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0316 0.5357 0.4994
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0552 1 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.0236 0.3789 0.3304
Trichomonas vaginalis set domain proteins, putative 0.0238 0.382 1
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0552 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0287 0.4792 0.4792
Schistosoma mansoni hypothetical protein 0.0126 0.163 0.1936
Loa Loa (eye worm) hypothetical protein 0.0327 0.5574 0.9417
Mycobacterium ulcerans acetolactate synthase 0.0316 0.5357 0.4994
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0552 1 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0178 0.2654 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0316 0.5357 0.5
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0552 1 1
Brugia malayi Pre-SET motif family protein 0.0209 0.3253 0.3253
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0552 1 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0126 0.163 0.2924

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0596 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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