TDR Targets

Basic information

Technical information

TDR Targets ID: 1438181
Name: tert-butyl 4-[2-(4-methylphenyl)-4-(4-pyrimid in-2-ylpiperazine-1-carbonyl)pyrazol-3-yl]pip eridine-1-carboxylate
MW: 531.649 | Formula: C29H37N7O3
H donors: 0 H acceptors: 5 LogP: 3.38 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(cc1)n1ncc(c1C1CCN(CC1)C(=O)OC(C)(C)C)C(=O)N1CCN(CC1)c1ncccn1
InChi: 1S/C29H37N7O3/c1-21-6-8-23(9-7-21)36-25(22-10-14-35(15-11-22)28(38)39-29(2,3)4)24(20-32-36)26(37)33-16-18-34(19-17-33)27-30-12-5-13-31-27/h5-9,12-13,20,22H,10-11,14-19H2,1-4H3
InChiKey: FGLNMNMZAVWBHO-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-[2-(4-methylphenyl)-4-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]-3-pyrazolyl]-1-piperidinecarboxylic acid tert-butyl ester
4-[2-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-3-yl]piperidine-1-carboxylic acid tert-butyl ester
tert-butyl 4-[2-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl-pyrazol-3-yl]piperidine-1-carboxylate
E955-0266
NCGC00127173-01

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0401	0.0862	0.0862
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0927	0.346	0.346
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0407	0.0896	0.0896
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0407	0.0896	0.2242
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0859	0.3124	0.7815
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0374	0.073	0.211
Entamoeba histolytica	protein kinase rad3, putative	0.0407	0.0896	0.259
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0855	0.3108	0.7775
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0855	0.3108	0.8984
Loa Loa (eye worm)	hypothetical protein	0.0255	0.0143	0.0259
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0927	0.346	0.346
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0374	0.073	0.073
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0927	0.346	1
Echinococcus granulosus	serine protein kinase ATM	0.0407	0.0896	0.0896
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0855	0.3108	0.7775
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0543	0.1566	0.3917
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0927	0.346	0.8654
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.052	0.1449	0.3626
Trichomonas vaginalis	conserved hypothetical protein	0.0298	0.0358	0.0895
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0407	0.0896	0.0896
Trichomonas vaginalis	PIKK family atypical protein kinase	0.056	0.1651	0.4129
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0842	0.304	0.7603
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0407	0.0896	0.0896
Loa Loa (eye worm)	hypothetical protein	0.033	0.0512	0.0927
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0842	0.304	0.7603
Loa Loa (eye worm)	hypothetical protein	0.06	0.1849	0.3346
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0791	0.279	0.6979
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0628	0.1986	0.4968
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0927	0.346	0.8654
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.2251	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0737	0.2524	0.6314
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0289	0.031	0.0775
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0927	0.346	0.346
Schistosoma mansoni	hypothetical protein	0.0298	0.0358	0.0358
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.06	0.1849	0.1849
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0859	0.3126	0.7818
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0774	0.2704	0.6764
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0791	0.279	0.6979
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0842	0.304	0.7603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0706	0.237	0.5928
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.2251	1	1
Loa Loa (eye worm)	hypothetical protein	0.0298	0.0358	0.0648
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0374	0.073	0.1826
Trichomonas vaginalis	conserved hypothetical protein	0.0254	0.014	0.0351
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.2251	1	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.1493	0.6256	0.6256
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0638	0.2032	0.2032
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0298	0.0358	0.0358
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0774	0.2705	0.6767
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0374	0.073	0.073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0774	0.2705	0.6767
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0407	0.0896	0.2242
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0706	0.237	0.5928
Entamoeba histolytica	hypothetical protein	0.0407	0.0896	0.259
Trypanosoma cruzi	target of rapamycin kinase 3	0.0859	0.3126	0.3126
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0855	0.3108	0.3108
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0708	0.2378	0.6874
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.0256	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0927	0.346	0.8654
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0452	0.1114	0.3665
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0855	0.3108	0.3108
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.06	0.1849	0.1849
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0774	0.2705	0.6767
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.2251	1	1
Brugia malayi	FAT domain containing protein	0.0298	0.0358	0.0358
Loa Loa (eye worm)	hypothetical protein	0.0407	0.0896	0.1622
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0855	0.3108	0.7775
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0927	0.346	0.346
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0702	0.2352	0.6798
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0629	0.1989	0.4975
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0374	0.073	0.073
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0374	0.073	0.1826
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0927	0.346	0.8654
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0842	0.304	0.7603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0927	0.346	0.8654
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0774	0.2705	0.6767
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0226	0	0.5
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1493	0.6256	0.6256
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0226	0	0.5
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0855	0.3108	0.3108
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0927	0.346	0.8654
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0407	0.0896	0.2242
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1493	0.6256	0.6256
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0842	0.304	0.7603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0543	0.1566	0.3917
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0774	0.2704	0.6764
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.06	0.1849	0.1849
Entamoeba histolytica	hypothetical protein	0.0708	0.2378	0.6874
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0407	0.0896	0.0896
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0927	0.346	0.346
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0481	0.1259	0.2877
Loa Loa (eye worm)	hypothetical protein	0.033	0.0512	0.0927
Echinococcus multilocularis	serine protein kinase ATM	0.0407	0.0896	0.0896
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0374	0.073	0.211
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0604	0.1868	0.4673
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0254	0.014	0.014
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0737	0.2524	0.7295
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1036	0.3998	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0407	0.0896	0.0896
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.2251	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0254	0.014	0.0351
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0774	0.2704	0.6764
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0706	0.237	0.5928
Toxoplasma gondii	FATC domain-containing protein	0.0407	0.0896	0.2948
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0842	0.304	0.7603
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0374	0.073	0.1826
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0706	0.237	0.5928
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1036	0.3998	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0927	0.346	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0401	0.0862	0.0862
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0407	0.0896	0.0896
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0629	0.1989	0.4975
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0407	0.0896	0.0896
Loa Loa (eye worm)	phosphatidylinositol 3	0.0927	0.346	0.6261
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0453	0.1119	0.3235
Loa Loa (eye worm)	hypothetical protein	0.0254	0.014	0.0254
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0842	0.304	1
Leishmania major	hypothetical protein, conserved	0.0241	0.0073	0.0183
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0927	0.346	0.346
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0859	0.3124	0.7815
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0842	0.304	0.7603
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0859	0.3124	0.7815
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0859	0.3124	0.7815
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0543	0.1566	0.3917
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0859	0.3124	0.7815
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0859	0.3126	0.7818
Trichomonas vaginalis	conserved hypothetical protein	0.0452	0.1114	0.2786
Giardia lamblia	GTOR	0.0927	0.346	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0927	0.346	0.8654
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1036	0.3998	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.1036	0.3998	0.7234
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0298	0.0358	0.0358
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0374	0.073	0.1826
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0706	0.237	0.5928
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0407	0.0896	0.0896
Loa Loa (eye worm)	hypothetical protein	0.0452	0.1114	0.2016
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0706	0.237	0.5928
Loa Loa (eye worm)	phosphatidylinositol 3	0.1345	0.5526	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.5481 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

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: CHEMBL1607012

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1438181