Detailed information for compound 1225043

Basic information

Technical information
  • TDR Targets ID: 1225043
  • Name: 2,6-dichloro-1,7-dimethylpyrazolo[1,2-a]pyraz ole-3,5-dione
  • MW: 233.051 | Formula: C8H6Cl2N2O2
  • H donors: 0 H acceptors: 2 LogP: 2.13 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1c(C)n2n(c1=O)c(=O)c(c2C)Cl
  • InChi: 1S/C8H6Cl2N2O2/c1-3-5(9)7(13)12-8(14)6(10)4(2)11(3)12/h1-2H3
  • InChiKey: KFPXZZNCTKCXSW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,6-dichloro-1,7-dimethyl-pyrazolo[1,2-a]pyrazole-3,5-dione
  • 2,6-dichloro-1,7-dimethyl-pyrazolo[1,2-a]pyrazole-3,5-quinone
  • ZINC04106125
  • MS-1404
  • 2,6-dichloro-3,5-dimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
  • MLS000755688
  • SMR000337362

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
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 transcription factor btf3 0.0038 0.0679 0.0779
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.012 0.0137
Schistosoma mansoni hypothetical protein 0.0117 0.3758 0.4312
Echinococcus granulosus GA binding protein alpha chain 0.0081 0.2337 0.2654
Entamoeba histolytica hypothetical protein 0.0117 0.3758 1
Brugia malayi beta-lactamase family protein 0.0043 0.0895 0.079
Brugia malayi RNA binding protein 0.0138 0.4562 0.506
Echinococcus multilocularis transcription factor btf3 0.0038 0.0679 0.0771
Schistosoma mansoni bromodomain containing protein 0.0066 0.1774 0.2036
Plasmodium falciparum basic transcription factor 3b, putative 0.0038 0.0679 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.2076 0.2321
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1831 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0895 0.0972
Schistosoma mansoni gabp alpha 0.0081 0.2337 0.2682
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1306 0.1269
Echinococcus granulosus transcription factor btf3 0.0038 0.0679 0.0771
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0895 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0117 0.3758 0.4268
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0895 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1306 0.1269
Brugia malayi Ets-domain containing protein 0.0081 0.2337 0.2469
Loa Loa (eye worm) hypothetical protein 0.0043 0.0895 0.0972
Loa Loa (eye worm) fli-1 protein 0.0245 0.8714 0.9896
Echinococcus granulosus tar DNA binding protein 0.0138 0.4562 0.5182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3062 0.3514
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3062 0.3514
Entamoeba histolytica hypothetical protein 0.0117 0.3758 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1306 0.1442
Brugia malayi TAR-binding protein 0.0138 0.4562 0.506
Brugia malayi RNA recognition motif domain containing protein 0.0138 0.4562 0.506
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0895 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0895 0.0972
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.1831 0.208
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0895 1
Brugia malayi beta-lactamase 0.0043 0.0895 0.079
Loa Loa (eye worm) hypothetical protein 0.0069 0.1883 0.21
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0895 0.0972
Loa Loa (eye worm) hypothetical protein 0.0043 0.0895 0.0972
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0062 0.1629 0.185
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0081 0.2337 0.2619
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1831 0.2102
Loa Loa (eye worm) hypothetical protein 0.0043 0.0895 0.0972
Brugia malayi Bromodomain containing protein 0.004 0.076 0.0633
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0642 0.0495
Trichomonas vaginalis esterase, putative 0.0043 0.0895 1
Schistosoma mansoni tar DNA-binding protein 0.0138 0.4562 0.5236
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0117 0.3758 0.4268
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0664 0.0754
Entamoeba histolytica hypothetical protein 0.0117 0.3758 1
Echinococcus multilocularis GA binding protein alpha chain 0.0081 0.2337 0.2654
Echinococcus granulosus survival motor neuron protein 1 0.0247 0.8805 1
Brugia malayi beta-NAC-like protein 0.0038 0.0679 0.0538
Brugia malayi Bromodomain containing protein 0.0078 0.225 0.2368
Leishmania major hypothetical protein, conserved 0.0043 0.0895 0.1875
Schistosoma mansoni ets-related 0.0245 0.8714 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0099 0.3062 0.3445
Echinococcus multilocularis survival motor neuron protein 1 0.0247 0.8805 1
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.1831 1
Onchocerca volvulus 0.005 0.1163 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0895 0.1027
Mycobacterium leprae Probable lipase LipE 0.0043 0.0895 0.5
Brugia malayi Ets-domain containing protein 0.0081 0.2337 0.2469
Loa Loa (eye worm) hypothetical protein 0.0045 0.0937 0.102
Loa Loa (eye worm) beta-lactamase 0.0043 0.0895 0.0972
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.1831 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0099 0.3062 0.3514
Toxoplasma gondii ABC1 family protein 0.0043 0.0895 0.1875
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1831 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0895 0.1016
Schistosoma mansoni transcription factor LCR-F1 0.0117 0.3758 0.4312
Loa Loa (eye worm) RNA binding protein 0.0138 0.4562 0.5158
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0664 0.0754
Echinococcus multilocularis tar DNA binding protein 0.0138 0.4562 0.5182
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.1831 0.1028
Brugia malayi Fli-1 protein 0.0245 0.8714 0.9894
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0138 0.4562 0.5158
Schistosoma mansoni hypothetical protein 0.0037 0.0642 0.0736
Brugia malayi beta-lactamase family protein 0.0043 0.0895 0.079
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0895 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0642 0.0683
Schistosoma mansoni survival motor neuron protein 0.005 0.1163 0.1335
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0895 0.079
Loa Loa (eye worm) hypothetical protein 0.0043 0.0859 0.0931
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0895 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.3062 0.3477
Loa Loa (eye worm) hypothetical protein 0.0043 0.0895 0.0972
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0895 0.5
Schistosoma mansoni tar DNA-binding protein 0.0138 0.4562 0.5236
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0099 0.3062 0.3477
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0895 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.1831 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.3062 0.3477
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0062 0.1629 0.185
Loa Loa (eye worm) ICD-1 protein 0.0038 0.0679 0.0726
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.012 0.0138
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.1831 0.208
Schistosoma mansoni hypothetical protein 0.005 0.1163 0.1335
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.1831 0.2102
Schistosoma mansoni tar DNA-binding protein 0.0138 0.4562 0.5236
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1306 0.1442
Loa Loa (eye worm) hypothetical protein 0.004 0.0763 0.0822
Loa Loa (eye worm) TAR-binding protein 0.0138 0.4562 0.5158
Brugia malayi hypothetical protein 0.0117 0.3758 0.4123
Schistosoma mansoni hypothetical protein 0.0022 0.0043 0.0049
Brugia malayi hypothetical protein 0.0247 0.8805 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0099 0.3062 0.3477
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.1163 0.1102
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.012 0.0137
Loa Loa (eye worm) hypothetical protein 0.0247 0.8805 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0895 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0099 0.3062 0.3313
Entamoeba histolytica hypothetical protein 0.0117 0.3758 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0895 0.1027
Schistosoma mansoni tar DNA-binding protein 0.0138 0.4562 0.5236
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0895 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0895 0.1016
Schistosoma mansoni tar DNA-binding protein 0.0138 0.4562 0.5236

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 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) 18.526 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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 (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (binding) = 35.4813 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 70.7946 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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