Detailed information for compound 434680

Basic information

Technical information
  • TDR Targets ID: 434680
  • Name: (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluorop henyl)methanone
  • MW: 321.505 | Formula: C10H4BrClF2N2O
  • H donors: 0 H acceptors: 2 LogP: 3.29 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cnn(c1)C(=O)c1cc(F)c(cc1Cl)F
  • InChi: 1S/C10H4BrClF2N2O/c11-5-3-15-16(4-5)10(17)6-1-8(13)9(14)2-7(6)12/h1-4H
  • InChiKey: SSRIKTAQJWMPPG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-bromopyrazol-1-yl)-(2-chloro-4,5-difluoro-phenyl)methanone
  • (4-bromo-1-pyrazolyl)-(2-chloro-4,5-difluorophenyl)methanone
  • ZINC00037163
  • (4-Bromo-pyrazol-1-yl)-(2-chloro-4,5-difluoro-phenyl)-methanone
  • BAS 02052936
  • A1907/0080150

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens elastase, neutrophil expressed Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0037 0.0243 0.0858
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0202 0.2344 0.6152
Loa Loa (eye worm) hypothetical protein 0.0085 0.0858 0.2253
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0078 0.035
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0149 0.0286
Echinococcus multilocularis Niemann Pick C1 protein 0.0284 0.3392 0.3392
Echinococcus granulosus sterol regulatory element binding protein 0.0085 0.0858 0.2253
Toxoplasma gondii IMP dehydrogenas 0.0296 0.3537 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0199 0.2304 0.2304
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0049 0.0049
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0243 0.0243
Echinococcus multilocularis importin subunit beta 1 0.003 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0039 0.0266 0.0698
Schistosoma mansoni hypothetical protein 0.0082 0.0819 0.215
Brugia malayi GMP reductase 0.0129 0.1409 0.3985
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0296 0.3537 0.3537
Echinococcus multilocularis protein patched 0.0085 0.0858 0.0858
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 0.1506 0.3953
Entamoeba histolytica hypothetical protein 0.0037 0.0243 0.0858
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0149 0.0286
Onchocerca volvulus Putative GMP reductase 0.0129 0.1409 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0266 0.0752
Leishmania major inosine-5-monophosphate dehydrogenase 0.0296 0.3537 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0129 0.1409 0.3985
Schistosoma mansoni hypothetical protein 0.0317 0.3809 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0296 0.3537 0.5
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0049 0.5
Echinococcus multilocularis snurportin 1 0.0317 0.3809 0.3809
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0296 0.3537 0.9284
Brugia malayi Niemann-Pick C1 protein precursor 0.0199 0.2304 0.6516
Brugia malayi MH2 domain containing protein 0.0136 0.1506 0.4257
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0078 0.0081
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0291 0.3479 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0085 0.0858 0.0858
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0296 0.3537 0.9284
Schistosoma mansoni ran 0.0022 0.0049 0.0129
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0296 0.3537 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0049 0.0139
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0296 0.3537 1
Schistosoma mansoni hypothetical protein 0.0082 0.0819 0.215
Loa Loa (eye worm) hypothetical protein 0.0199 0.2304 0.6049
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0296 0.3537 1
Brugia malayi CHE-14 protein 0.0085 0.0858 0.2426
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0317 0.3809 1
Plasmodium vivax importin-beta 2, putative 0.003 0.0149 0.0291
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0243 0.0637
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0296 0.3537 1
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0291 0.3479 0.9722
Echinococcus granulosus snurportin 1 0.0317 0.3809 1
Echinococcus granulosus Niemann Pick C1 protein 0.0199 0.2304 0.6049
Echinococcus granulosus Protein patched homolog 1 0.0085 0.0858 0.2253
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0296 0.3537 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0149 0.0391
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0199 0.2304 1
Trypanosoma cruzi lanosterol synthase, putative 0.0202 0.2343 0.6578
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0296 0.3537 1
Leishmania major lanosterol synthase, putative 0.0202 0.2343 0.6578
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0495 0.13
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0495 0.14
Schistosoma mansoni importin beta-1 0.003 0.0149 0.0391
Echinococcus granulosus importin subunit beta 1 0.003 0.0149 0.0391
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0163 0.1841 0.1807
Schistosoma mansoni patched 1 0.0085 0.0858 0.2253
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0078 0.035
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.0858 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0129 0.1409 0.3985
Schistosoma mansoni ran 0.0022 0.0049 0.0129
Schistosoma mansoni hypothetical protein 0.0082 0.0819 0.215
Trypanosoma cruzi GMP reductase 0.0296 0.3537 1
Brugia malayi Importin beta-1 subunit 0.003 0.0149 0.0422
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0291 0.3479 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0163 0.1841 0.1751
Trypanosoma brucei GMP reductase 0.0296 0.3537 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.1103 0.2895
Echinococcus multilocularis protein dispatched 1 0.0097 0.1012 0.1012
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0296 0.3537 1
Leishmania major guanosine monophosphate reductase 0.0296 0.3537 1
Brugia malayi RNA, U transporter 1 0.0084 0.0847 0.2394
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0078 0.035
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0495 0.14
Schistosoma mansoni hypothetical protein 0.0082 0.0819 0.215
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0049 0.0129
Brugia malayi hypothetical protein 0.0037 0.0243 0.0686
Leishmania major importin beta-1 subunit, putative 0.0024 0.0078 0.0081
Loa Loa (eye worm) transcription factor SMAD2 0.0136 0.1506 0.3953
Schistosoma mansoni hypothetical protein 0.0039 0.0266 0.0698
Entamoeba histolytica hypothetical protein 0.0024 0.0078 0.0126
Echinococcus granulosus expressed conserved protein 0.0187 0.2151 0.5646
Trypanosoma cruzi GMP reductase 0.0296 0.3537 1
Echinococcus multilocularis expressed conserved protein 0.0187 0.2151 0.2151
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0085 0.0858 0.2253
Plasmodium falciparum importin beta, putative 0.003 0.0149 0.0291
Entamoeba histolytica hypothetical protein 0.0037 0.0243 0.0858
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0243 0.0637
Trypanosoma cruzi lanosterol synthase, putative 0.0202 0.2343 0.6578
Loa Loa (eye worm) GMP reductase 0.0129 0.1409 0.3699
Echinococcus granulosus Niemann Pick C1 protein 0.0284 0.3392 0.8904
Loa Loa (eye worm) hypothetical protein 0.0057 0.0495 0.13
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0049 0.0129
Trypanosoma brucei lanosterol synthase 0.0202 0.2343 0.6578
Loa Loa (eye worm) IMP dehydrogenase 1 0.0296 0.3537 0.9284
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0149 0.0286
Schistosoma mansoni hypothetical protein 0.0037 0.0243 0.0637
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0296 0.3537 1
Entamoeba histolytica hypothetical protein 0.0037 0.0243 0.0858

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of human spleen cathepsin D at 55 uM ChEMBL. 17850059
Activity (binding) Inhibition of pig kidney aminopeptidase M at 55 uM ChEMBL. 17850059
Activity (binding) Inhibition of human plasma kallikrein at 55 uM ChEMBL. 17850059
Activity (binding) Inhibition of human thrombin at 55 uM ChEMBL. 17850059
Activity (binding) 0 Inhibition of pig kidney aminopeptidase M at 55 uM ChEMBL. 17850059
Activity (binding) 0 Inhibition of human spleen cathepsin D at 55 uM ChEMBL. 17850059
Activity (binding) 0 Inhibition of human plasma kallikrein at 55 uM ChEMBL. 17850059
Activity (binding) 0 Inhibition of human thrombin at 55 uM ChEMBL. 17850059
IC50 (binding) = 7300 nM Inhibition of human pancreatic chymotrypsin ChEMBL. 17850059
IC50 (binding) = 28300 nM Inhibition of human urokinase ChEMBL. 17850059
IC50 (binding) = 28300 nM Inhibition of human urokinase ChEMBL. 17850059
Ki (binding) = 7200 nM Inhibition of human NE ChEMBL. 17850059
Ki (binding) = 7200 nM Inhibition of human NE ChEMBL. 17850059
t1/2 = 0.73 hr Chemical stability in aqueous buffer at PH 7.3 by spontaneous hydrolysis ChEMBL. 17850059

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

1 literature reference was collected for this gene.

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