Detailed information for compound 1302986

Basic information

Technical information
  • TDR Targets ID: 1302986
  • Name: 1-(2-cyclohexylpyrazol-3-yl)-3-(2-methoxyphen yl)urea
  • MW: 314.382 | Formula: C17H22N4O2
  • H donors: 2 H acceptors: 2 LogP: 2.81 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCCCC1
  • InChi: 1S/C17H22N4O2/c1-23-15-10-6-5-9-14(15)19-17(22)20-16-11-12-18-21(16)13-7-3-2-4-8-13/h5-6,9-13H,2-4,7-8H2,1H3,(H2,19,20,22)
  • InChiKey: ALELSSSOCMBLKS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2-cyclohexyl-3-pyrazolyl)-3-(2-methoxyphenyl)urea
  • T5236008
  • MLS000055759
  • SMR000066521
  • ZINC02640219

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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 beta-lactamase family protein 0.0043 0.0088 0.0088
Brugia malayi Isocitrate dehydrogenase 0.0052 0.0165 0.0165
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0164 0.9905
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0088 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0052 0.0164 0.9905
Schistosoma mansoni hypothetical protein 0.0367 0.296 0.4317
Brugia malayi RNA recognition motif domain containing protein 0.0469 0.3871 0.3871
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0088 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0367 0.296 0.7592
Loa Loa (eye worm) RNA binding protein 0.0469 0.3871 0.3817
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0052 0.0165 0.0093
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0367 0.296 0.3455
Schistosoma mansoni tar DNA-binding protein 0.0469 0.3871 0.5686
Echinococcus multilocularis tar DNA binding protein 0.0469 0.3871 0.455
Schistosoma mansoni tar DNA-binding protein 0.0469 0.3871 0.5686
Mycobacterium leprae Probable lipase LipE 0.0043 0.0088 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0052 0.0165 0.0093
Mycobacterium ulcerans lipase LipD 0.0043 0.0088 0.5
Loa Loa (eye worm) hypothetical protein 0.1159 1 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0526 0.0442
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0052 0.0165 1
Brugia malayi Latrophilin receptor protein 2 0.0367 0.296 0.296
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0052 0.0165 0.0204
Toxoplasma gondii isocitrate dehydrogenase 0.0052 0.0165 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1159 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0052 0.0165 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0367 0.296 0.7592
Schistosoma mansoni hypothetical protein 0.0367 0.296 0.4317
Brugia malayi TAR-binding protein 0.0469 0.3871 0.3871
Brugia malayi beta-lactamase 0.0043 0.0088 0.0088
Schistosoma mansoni tar DNA-binding protein 0.0469 0.3871 0.5686
Brugia malayi MH2 domain containing protein 0.0376 0.3041 0.3041
Brugia malayi hypothetical protein 0.0052 0.0164 0.0164
Schistosoma mansoni eyes absent homolog 0.0093 0.0526 0.0659
Echinococcus multilocularis GPCR, family 2 0.0367 0.296 0.3455
Schistosoma mansoni tar DNA-binding protein 0.0469 0.3871 0.5686
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0052 0.0165 0.0093
Brugia malayi isocitrate dehydrogenase 0.0052 0.0165 0.0165
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0088 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0052 0.0164 0.9905
Loa Loa (eye worm) TAR-binding protein 0.0469 0.3871 0.3817
Onchocerca volvulus 0.0043 0.0088 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0052 0.0165 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0164 0.0077
Mycobacterium ulcerans beta-lactamase 0.0043 0.0088 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0367 0.296 0.2898
Onchocerca volvulus 0.0043 0.0088 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0367 0.296 0.296
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0088 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0367 0.296 0.3455
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2169 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0052 0.0165 0.0093
Leishmania major hypothetical protein, conserved 0.0052 0.0164 0.9905
Schistosoma mansoni tar DNA-binding protein 0.0469 0.3871 0.5686
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0088 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0376 0.3041 0.2979
Mycobacterium ulcerans hypothetical protein 0.0043 0.0088 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0088 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0052 0.0165 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0469 0.3871 0.3817
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0052 0.0165 1
Schistosoma mansoni hypothetical protein 0.0792 0.6741 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0052 0.0165 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0526 0.0442
Schistosoma mansoni hypothetical protein 0.0367 0.296 0.4317
Loa Loa (eye worm) hypothetical protein 0.0367 0.296 0.2898
Plasmodium vivax ataxin-2 like protein, putative 0.0052 0.0164 0.9905
Brugia malayi Calcitonin receptor-like protein seb-1 0.1159 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0376 0.3041 0.2979
Trichomonas vaginalis esterase, putative 0.0043 0.0088 0.5
Schistosoma mansoni hypothetical protein 0.0367 0.296 0.4317
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0052 0.0165 0.0371
Loa Loa (eye worm) hypothetical protein 0.0792 0.6741 0.6713
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0088 0.0088
Loa Loa (eye worm) isocitrate dehydrogenase 0.0052 0.0165 0.0078
Brugia malayi latrophilin 2 splice variant baaae 0.0792 0.6741 0.6741
Brugia malayi beta-lactamase family protein 0.0043 0.0088 0.0088
Echinococcus granulosus GPCR family 2 0.0367 0.296 0.7592
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.8402 1
Trypanosoma brucei PAB1-binding protein , putative 0.0052 0.0164 0.9905
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0088 0.5
Brugia malayi RNA binding protein 0.0469 0.3871 0.3871
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0088 0.5
Onchocerca volvulus 0.0043 0.0088 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0052 0.0165 1
Toxoplasma gondii isocitrate dehydrogenase 0.0052 0.0165 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0052 0.0165 0.0116
Echinococcus granulosus tar DNA binding protein 0.0469 0.3871 1
Brugia malayi hypothetical protein 0.0093 0.0526 0.0526
Echinococcus multilocularis isocitrate dehydrogenase 0.0052 0.0165 0.0093

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] 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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