Detailed information for compound 1534748

Basic information

Technical information
  • TDR Targets ID: 1534748
  • Name: 4-bromo-5-methyl-2,4-dihydropyrazol-3-one
  • MW: 176.999 | Formula: C4H5BrN2O
  • H donors: 1 H acceptors: 1 LogP: 0.42 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NN=C(C1Br)C
  • InChi: 1S/C4H5BrN2O/c1-2-3(5)4(8)7-6-2/h3H,1H3,(H,7,8)
  • InChiKey: PFZZZDVWAXUXGE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 51395-52-9
  • NSC109902

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2869 0.3717
Echinococcus multilocularis chromobox protein 1 0.0084 0.1853 0.1853
Echinococcus granulosus BC026374 protein S09 family 0.0055 0.0855 0.0855
Mycobacterium tuberculosis Carboxylesterase LipT 0.0055 0.0855 1
Brugia malayi Carboxylesterase family protein 0.0055 0.0855 0.0274
Echinococcus granulosus chromobox protein 1 0.0084 0.1853 0.1853
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.2869 1
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.772 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0055 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0055 0.0855 0.0619
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0719 0.2504
Echinococcus multilocularis BC026374 protein (S09 family) 0.0055 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0055 0.0855 0.0619
Loa Loa (eye worm) hypothetical protein 0.0055 0.0855 0.0619
Trichomonas vaginalis spcc417.12 protein, putative 0.0055 0.0855 0.2979
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.772 1
Onchocerca volvulus 0.0055 0.0855 0.2306
Loa Loa (eye worm) carboxylesterase 0.0055 0.0855 0.0619
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0719 0.2504
Echinococcus granulosus chromobox protein 1 0.0084 0.1853 0.1853
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.2869 0.2869
Brugia malayi Carboxylesterase family protein 0.0324 1 1
Onchocerca volvulus 0.0055 0.0855 0.2306
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0324 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0055 0.0855 0.0855
Mycobacterium ulcerans carboxylesterase, LipT 0.0055 0.0855 1
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.772 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0324 1 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1853 0.6457
Brugia malayi Carboxylesterase family protein 0.0055 0.0855 0.0274
Brugia malayi hypothetical protein 0.0055 0.0855 0.0274
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0055 0.0855 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2869 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0597 0.2081
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.2869 0.2417
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2869 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0055 0.0855 0.0855
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2869 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0597 0.1322
Brugia malayi Carboxylesterase family protein 0.0055 0.0855 0.0274
Schistosoma mansoni kinase 0.0058 0.0964 0.012
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0913 0.3182
Leishmania major hypothetical protein, conserved 0.0257 0.772 1
Loa Loa (eye worm) carboxylesterase 0.0055 0.0855 0.0619
Schistosoma mansoni chromobox protein 0.0084 0.1853 0.1091
Loa Loa (eye worm) hypothetical protein 0.0324 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0855 0.0619
Loa Loa (eye worm) hypothetical protein 0.0055 0.0855 0.0619
Echinococcus granulosus acetylcholinesterase 0.0324 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2869 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2869 1
Giardia lamblia Kinase, PLK 0.0114 0.2869 0.5
Loa Loa (eye worm) hypothetical protein 0.0324 1 1
Brugia malayi Carboxylesterase family protein 0.0055 0.0855 0.0274
Echinococcus granulosus para nitrobenzyl esterase 0.0055 0.0855 0.0855
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.2869 0.2203
Echinococcus multilocularis acetylcholinesterase 0.0324 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0855 0.0619
Schistosoma mansoni chromobox protein 0.0084 0.1853 0.1091
Loa Loa (eye worm) hypothetical protein 0.0055 0.0855 0.0619
Loa Loa (eye worm) hypothetical protein 0.0047 0.0597 0.0355
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2869 1
Onchocerca volvulus 0.0055 0.0855 0.2306
Echinococcus granulosus carboxylesterase 5A 0.0324 1 1
Echinococcus granulosus neuroligin 0.0055 0.0855 0.0855
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.2869 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.2869 0.3717
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0719 0.1786
Echinococcus multilocularis chromobox protein 1 0.0084 0.1853 0.1853
Echinococcus granulosus acetylcholinesterase 0.0324 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0055 0.0855 0.2979
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2869 1
Echinococcus multilocularis neuroligin 0.0055 0.0855 0.0855
Onchocerca volvulus 0.0055 0.0855 0.2306
Brugia malayi Heterochromatin protein 1 0.0084 0.1853 0.1335
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.2869 0.2686
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0129 0.0451
Trichomonas vaginalis CAMK family protein kinase 0.0056 0.0913 0.3182
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1853 0.6457
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0597 0.2081
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0129 0.0451
Echinococcus multilocularis acetylcholinesterase 0.0324 1 1
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.1853 0.1643
Onchocerca volvulus 0.0055 0.0855 0.2306
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2869 0.3717
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0055 0.0855 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.2869 0.2869
Echinococcus multilocularis carboxylesterase 5A 0.0324 1 1
Loa Loa (eye worm) carboxylesterase 0.0324 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 55.85 uM PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.4662 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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