Detailed information for compound 1266847

Basic information

Technical information
  • TDR Targets ID: 1266847
  • Name: 5-amino-1-(4-methoxybenzoyl)pyrazole-4-carbon itrile
  • MW: 242.233 | Formula: C12H10N4O2
  • H donors: 1 H acceptors: 3 LogP: 1.67 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)n1ncc(c1N)C#N
  • InChi: 1S/C12H10N4O2/c1-18-10-4-2-8(3-5-10)12(17)16-11(14)9(6-13)7-15-16/h2-5,7H,14H2,1H3
  • InChiKey: WUANWHWUHPZKMS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-amino-1-[(4-methoxyphenyl)-oxomethyl]-4-pyrazolecarbonitrile
  • 5-amino-1-(4-methoxyphenyl)carbonyl-pyrazole-4-carbonitrile
  • ZINC03290389
  • T0515-0811
  • MLS001005431
  • SMR000378089

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens coagulation factor XII (Hageman factor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
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
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
Schistosoma mansoni hypothetical protein 0.0034 0.3976 0.3921
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.1198 0.2079
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0115 0.0046
Echinococcus granulosus GPCR family 2 0.0016 0.1198 0.2079
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0115 0.0046
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0115 0.0025
Mycobacterium ulcerans bacterioferritin BfrB 0.0008 0.0091 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.5416 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.637 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0039 0.4741 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.1202 0.1289
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.5416 1
Brugia malayi Protein kinase domain containing protein 0.0039 0.4741 0.7263
Schistosoma mansoni hypothetical protein 0.0016 0.1198 0.1117
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.1202 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.1198 0.1117
Echinococcus granulosus cpg binding protein 0.0037 0.4383 0.806
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.1202 0.2086
Loa Loa (eye worm) hypothetical protein 0.0034 0.3976 0.5965
Loa Loa (eye worm) hypothetical protein 0.005 0.637 1
Schistosoma mansoni hypothetical protein 0.0039 0.4741 0.4693
Entamoeba histolytica hypothetical protein 0.0043 0.5416 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.1198 0.1283
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4082 0.6144
Plasmodium falciparum cysteine repeat modular protein 1 0.0039 0.4741 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.4741 0.7254
Onchocerca volvulus 0.0039 0.4741 1
Schistosoma mansoni cpg binding protein 0.0037 0.4383 0.4332
Echinococcus multilocularis GPCR, family 2 0.0016 0.1198 0.2079
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0437 0.065
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0042 0.5146 0.5101
Brugia malayi hypothetical protein 0.0043 0.5416 0.8398
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.1198 0.2079
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.637 1
Schistosoma mansoni hypothetical protein 0.0043 0.5416 0.5374
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.1202 0.2086
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0.0091 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.1202 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.1198 0.1313
Toxoplasma gondii kringle domain-containing protein 0.0039 0.4741 0.4655
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.1202 0.2086
Brugia malayi Kringle domain containing protein 0.0039 0.4741 0.7263
Leishmania major hypothetical protein, conserved 0.0039 0.4741 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.5416 0.5374
Mycobacterium ulcerans bacterioferritin BfrA 0.0008 0.0091 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0039 0.4741 0.8732
Entamoeba histolytica hypothetical protein 0.0043 0.5416 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8804 1
Brugia malayi isocitrate dehydrogenase 0.0016 0.1202 0.132
Loa Loa (eye worm) TK/ROR protein kinase 0.0039 0.4741 0.7254
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.3976 0.5979
Schistosoma mansoni hypothetical protein 0.0016 0.1198 0.1117
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.1202 0.2086
Brugia malayi Latrophilin receptor protein 2 0.0016 0.1198 0.1313
Treponema pallidum bacterioferrin (TpF1) 0.0008 0.0091 0.5
Schistosoma mansoni cpg binding protein 0.0035 0.4082 0.4028
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.1202 0.1121
Schistosoma mansoni cpg binding protein 0.0037 0.4383 0.4332
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.1198 0.1283
Trichomonas vaginalis ferritin, putative 0.0008 0.0091 1
Echinococcus granulosus tissue type plasminogen activator 0.0039 0.4741 0.8732
Brugia malayi Isocitrate dehydrogenase 0.0016 0.1202 0.132
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.1202 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0115 0.0046
Entamoeba histolytica hypothetical protein 0.0043 0.5416 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.4383 0.806
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.1202 0.2086
Entamoeba histolytica hypothetical protein 0.0043 0.5416 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.1198 0.2079
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.637 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.4082 0.6157
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.0008 0.0091 0.5
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0115 0.0046
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0437 0.065
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.1202 0.2086
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.1198 0.2079
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.4741 1
Schistosoma mansoni hypothetical protein 0.0016 0.1198 0.1117

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 0.194663333 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
IC50 (functional) = 15.06671 um PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 16.3601 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) 28.1838 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) = 39.8107 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

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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