TDR Targets

Basic information

Technical information

TDR Targets ID: 434697
Name: (4-tert-butylphenyl)-(3,5-dimethylpyrazol-1-y l)methanone
MW: 256.343 | Formula: C16H20N2O
H donors: 0 H acceptors: 2 LogP: 4.25 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nn(c(c1)C)C(=O)c1ccc(cc1)C(C)(C)C
InChi: 1S/C16H20N2O/c1-11-10-12(2)18(17-11)15(19)13-6-8-14(9-7-13)16(3,4)5/h6-10H,1-5H3
InChiKey: YUHDJMKWOVCHOR-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(4-tert-butylphenyl)-(3,5-dimethyl-1-pyrazolyl)methanone
CBMicro_036311
EU-0051892
ZINC00037181
A1832/0077248
BIM-0036382.P001

Targets

Known targets for this compound

No curated genes were found associated with this compound

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0007	0.0007
Loa Loa (eye worm)	glutamate receptor	0.3339	0.8108	0.8108
Schistosoma mansoni	peptidase Clp (S14 family)	0.0077	0.0106	0.0115
Loa Loa (eye worm)	glutamate receptor	0.1314	0.314	0.314
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0314	0.0688	0.0649
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0314	0.0688	0.0649
Leishmania major	extracellular receptor, putative	0.0314	0.0688	0.5
Echinococcus multilocularis	tyrosine kinase	0.0314	0.0688	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0314	0.0688	0.0688
Onchocerca volvulus		0.0052	0.0045	0.0302
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0036	0.0007	0.0009
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0314	0.0688	0.0649
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0314	0.0688	0.0649
Brugia malayi	metabotropic glutamate receptor type 2	0.1628	0.391	0.4822
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0314	0.0688	0.0649
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0542	0.1247	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0038	0.0038
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0314	0.0688	0.0688
Loa Loa (eye worm)	hypothetical protein	0.0542	0.1247	0.1247
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0314	0.0688	0.0649
Loa Loa (eye worm)	hypothetical protein	0.4111	1	1
Brugia malayi	hypothetical protein	0.0036	0.0007	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0314	0.0688	0.0688
Echinococcus multilocularis	glutamate receptor 2	0.0314	0.0688	0.0649
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0314	0.0688	0.0649
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0077	0.0106	0.5
Echinococcus multilocularis	nmda type glutamate receptor	0.0314	0.0688	0.0649
Onchocerca volvulus	Poor gastrulation protein homolog	0.0542	0.1247	1
Loa Loa (eye worm)	hypothetical protein	0.0383	0.0856	0.0856
Echinococcus granulosus	geminin	0.0185	0.0371	0.0331
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0542	0.1247	0.1211
Loa Loa (eye worm)	hypothetical protein	0.0314	0.0688	0.0688
Brugia malayi	aryl hydrocarbon receptor nuclear translocator protein, putative	0.0036	0.0007	0.0009
Schistosoma mansoni	aryl hydrocarbon receptor nuclear translocator homolog (darnt)	0.0036	0.0007	0.0008
Brugia malayi	hypothetical protein	0.0036	0.0007	0.0008
Loa Loa (eye worm)	hypothetical protein	0.0314	0.0688	0.0688
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0077	0.0106	0.0065
Brugia malayi	Guanylyl cyclase protein 23	0.0314	0.0688	0.0849
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0314	0.0688	0.0688
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0052	0.0045	0.0004
Echinococcus multilocularis	geminin	0.0185	0.0371	0.0331
Schistosoma mansoni	tyrosine kinase	0.0314	0.0688	0.0745
Entamoeba histolytica	hypothetical protein	0.0314	0.0688	0.5
Schistosoma mansoni	hypothetical protein	0.0185	0.0371	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0007	0.0007
Echinococcus granulosus	nmda type glutamate receptor	0.0314	0.0688	0.0649
Brugia malayi	hypothetical protein	0.0052	0.0045	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0856	0.2017	0.2017
Onchocerca volvulus	Huntingtin homolog	0.0383	0.0856	0.6847
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0045	0.0045
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0038	0.0047
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0106	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0077	0.0106	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0077	0.0106	0.0065
Schistosoma mansoni	metabotropic glutamate receptor	0.1628	0.391	0.4236
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0314	0.0688	0.0649
Onchocerca volvulus		0.0314	0.0688	0.549
Schistosoma mansoni	metabotropic glutamate receptor	0.2797	0.6778	0.7344
Brugia malayi	hypothetical protein	0.0314	0.0688	0.0849
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.4111	1	1
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.3354	0.8142	0.8135
Schistosoma mansoni	tyrosine kinase	0.0314	0.0688	0.0745
Schistosoma mansoni	protein kinase	0.0314	0.0688	0.0745
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0007	0.0007
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0036	0.0007	0.0007
Echinococcus granulosus	receptor type guanylyl cyclase	0.0314	0.0688	0.0649
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0856	0.2017	0.2017
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.005	0.0041	0.5
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.2797	0.6778	0.6765
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0856	0.2017	0.2017
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0007	0.0007
Onchocerca volvulus	Huntingtin homolog	0.0383	0.0856	0.6847
Loa Loa (eye worm)	hypothetical protein	0.0314	0.0688	0.0688
Brugia malayi	Metabotropic glutamate receptor precursor.	0.3339	0.8108	1
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0314	0.0688	0.0688
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0106	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.0106	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.005	0.0041	0.5
Brugia malayi	Receptor family ligand binding region containing protein	0.0314	0.0688	0.0849
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0314	0.0688	0.0649
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0314	0.0688	0.549
Echinococcus granulosus	glutamate receptor 2	0.0314	0.0688	0.0649
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0314	0.0688	0.0649
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0077	0.0106	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.3797	0.923	1
Loa Loa (eye worm)	hypothetical protein	0.0314	0.0688	0.0688
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0542	0.1247	0.1538
Brugia malayi	Probable ClpP-like protease	0.0077	0.0106	0.0131
Schistosoma mansoni	hypothetical protein	0.0185	0.0371	0.0401
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0314	0.0688	0.0688
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0038	0.0038
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0106	0.5
Schistosoma mansoni	glutamate receptor NMDA	0.0314	0.0688	0.0745
Schistosoma mansoni	hypothetical protein	0.0542	0.1247	0.1351
Loa Loa (eye worm)	hypothetical protein	0.0314	0.0688	0.0688
Echinococcus granulosus	glutamate receptor 2	0.0314	0.0688	0.0649
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0106	0.5
Loa Loa (eye worm)	hypothetical protein	0.0383	0.0856	0.0856
Echinococcus granulosus	metabotropic glutamate receptor 2	0.2797	0.6778	0.6765
Echinococcus granulosus	GPCR family 3 C terminal	0.0542	0.1247	0.1211
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0106	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0038	0.0047
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0106	0.5
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0314	0.0688	0.0649
Brugia malayi	Receptor family ligand binding region containing protein	0.0856	0.2017	0.2488
Echinococcus granulosus	aryl hydrocarbon receptor	0.0052	0.0045	0.0004
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0052	0.0045	0.0045
Brugia malayi	hypothetical protein	0.0383	0.0856	0.1056
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.3025	0.7337	0.905
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0106	0.0106
Onchocerca volvulus		0.0314	0.0688	0.549
Echinococcus granulosus	tyrosine kinase	0.0314	0.0688	0.0649
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0077	0.0106	0.5
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0036	0.0007	0.0008
Trypanosoma cruzi	extracellular receptor, putative	0.0314	0.0688	0.5
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0314	0.0688	0.0849
Echinococcus multilocularis	glutamate receptor 2	0.0314	0.0688	0.0649

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Inhibition of human thrombin at 55 uM	ChEMBL.	17850059
Activity (binding)		Inhibition of human urokinase at 55 uM	ChEMBL.	17850059
Activity (binding)		Inhibition of human NE at 55 uM	ChEMBL.	17850059
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)	0	Inhibition of human plasma kallikrein 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 NE at 55 uM	ChEMBL.	17850059
Activity (binding)	0	Inhibition of human thrombin at 55 uM	ChEMBL.	17850059
Activity (binding)	0	Inhibition of human pancreatic chymotrypsin at 55 uM	ChEMBL.	17850059
Activity (binding)	0	Inhibition of human urokinase at 55 uM	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

ChEMBL: CHEMBL243856
PubChem: 674649
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Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 434697