Detailed information for compound 434375

Basic information

Technical information
  • TDR Targets ID: 434375
  • Name: N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol- 3-yl]-2-chlorobenzamide
  • MW: 432.741 | Formula: C20H19BrClN3O
  • H donors: 2 H acceptors: 2 LogP: 6.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1c([nH]nc1c1ccc(cc1)C(C)(C)C)NC(=O)c1ccccc1Cl
  • InChi: 1S/C20H19BrClN3O/c1-20(2,3)13-10-8-12(9-11-13)17-16(21)18(25-24-17)23-19(26)14-6-4-5-7-15(14)22/h4-11H,1-3H3,(H2,23,24,25,26)
  • InChiKey: VTOZEOCALIQLJJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-bromo-5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]-2-chloro-benzamide
  • Maybridge4_002391
  • Oprea1_751572

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bradykinin receptor B1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0051 0.0219 0.5049
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0021 0.0079
Leishmania major telomerase reverse transcriptase, putative 0.0454 0.2659 1
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0036 0.0126 0.2897
Trichomonas vaginalis guanylate cyclase, putative 0.0015 0 0.5
Echinococcus granulosus aryl hydrocarbon receptor 0.0051 0.0219 0.5031
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0021 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0119 0.1707
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0 0.5
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0087 0.0434 0.1564
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0082 0.1892
Trichomonas vaginalis guanylate cyclase, putative 0.0015 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0016 0.0003 0.001
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0119 0.2721
Entamoeba histolytica protein kinase domain containing protein 0.0087 0.0434 1
Leishmania major protein kinase, putative 0.0016 0.0003 0.001
Brugia malayi hypothetical protein 0.0036 0.0124 0.0172
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0036 0.0126 0.0174
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0119 0.2721
Loa Loa (eye worm) hypothetical protein 0.0086 0.0431 0.9937
Brugia malayi Cytochrome P450 family protein 0.0019 0.0021 0.0029
Schistosoma mansoni hypothetical protein 0.013 0.0698 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0087 0.0434 0.1631
Giardia lamblia Telomerase catalytic subunit 0.0454 0.2659 0.5
Toxoplasma gondii RNA-directed DNA polymerase 0.0454 0.2659 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0454 0.2659 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0454 0.2659 1
Brugia malayi Cytochrome P450 family protein 0.0019 0.0021 0.0029
Brugia malayi Telomerase reverse transcriptase 0.1207 0.723 1
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0015 0 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 0.0434 0.1631
Plasmodium vivax telomerase reverse transcriptase, putative 0.0454 0.2659 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0454 0.2659 0.5
Entamoeba histolytica protein kinase, putative 0.0087 0.0434 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0016 0.0002 0.0022
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.2861
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 0.0434 0.1631
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0016 0.0003 0.001
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0036 0.0126 0.0174
Schistosoma mansoni hypothetical protein 0.0035 0.0119 0.1707
Leishmania major cytochrome p450-like protein 0.0019 0.0021 0.0079
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0016 0.0003 0.001
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.2861
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0021 0.0487
Entamoeba histolytica hypothetical protein 0.0087 0.0434 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.2861
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.2861
Trypanosoma brucei telomerase reverse transcriptase 0.0454 0.2659 1
Trichomonas vaginalis conserved hypothetical protein 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0217 0.5013
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0 0.5
Entamoeba histolytica protein kinase, putative 0.0087 0.0434 1
Brugia malayi Protein kinase domain containing protein 0.0087 0.0434 0.06
Leishmania major protein kinase, putative 0.0016 0.0003 0.001
Trypanosoma brucei RNA helicase, putative 0.013 0.0698 0.2566
Loa Loa (eye worm) hypothetical protein 0.0086 0.0431 0.9937
Brugia malayi hypothetical protein 0.0036 0.0126 0.0174
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0021 0.0487
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0087 0.0434 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0021 0.0487
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.0036 0.0126 0.18
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0036 0.0124 0.0172
Echinococcus granulosus dual specificity 0.0087 0.0434 1
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0021 0.0079
Trichomonas vaginalis conserved hypothetical protein 0.0015 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0015 0 0.5
Mycobacterium leprae Possible regulatory protein 0.0015 0 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0016 0.0003 0.001
Trichomonas vaginalis adenylate cyclase, putative 0.0015 0 0.5
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0015 0 0.5
Brugia malayi hypothetical protein 0.0035 0.0119 0.0165
Brugia malayi hypothetical protein 0.0051 0.0217 0.0301
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.0434 0.6213
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0015 0 0.5
Echinococcus multilocularis dual specificity 0.0087 0.0434 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0082 0.0113
Echinococcus multilocularis aryl hydrocarbon receptor 0.0051 0.0219 0.5031
Onchocerca volvulus 0.0051 0.0217 0.0093
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0015 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.2 uM Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay ChEMBL. 17880055
IC50 (functional) = 3.2 uM Antagonist activity at human bradykinin B1 receptor in IL1beta stimulated IMR90 cells by FLIPR assay ChEMBL. 17880055

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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