TDR Targets

Basic information

Technical information

TDR Targets ID: 1416601
Name: tert-butyl 4-[2-(3,4-dimethylphenyl)-4-[(2,4- dimethylphenyl)carbamoyl]pyrazol-3-yl]piperid ine-1-carboxylate
MW: 502.648 | Formula: C30H38N4O3
H donors: 1 H acceptors: 3 LogP: 5.65 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(c(c1)C)NC(=O)c1cnn(c1C1CCN(CC1)C(=O)OC(C)(C)C)c1ccc(c(c1)C)C
InChi: 1S/C30H38N4O3/c1-19-8-11-26(22(4)16-19)32-28(35)25-18-31-34(24-10-9-20(2)21(3)17-24)27(25)23-12-14-33(15-13-23)29(36)37-30(5,6)7/h8-11,16-18,23H,12-15H2,1-7H3,(H,32,35)
InChiKey: GWLIWNSMMYWWEL-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-(3,4-dimethylphenyl)-4-[[(2,4-dimethylphenyl)amino]-oxomethyl]-3-pyrazolyl]-1-piperidinecarboxylic acid tert-butyl ester
4-[2-(3,4-dimethylphenyl)-4-[(2,4-dimethylphenyl)carbamoyl]pyrazol-3-yl]piperidine-1-carboxylic acid tert-butyl ester
C614-0829
NCGC00110736-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Homo sapiens	bromodomain adjacent to zinc finger domain, 2B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Cleft lip and palate transmembrane protein 1-like protein, putative	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	expressed protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	Conserved hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma japonicum	ko:K01549 ATP synthase [EC3.6.3.14], putative	Get druggable targets OG5_131570	All targets in OG5_131570
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131570	All targets in OG5_131570
Schistosoma mansoni	bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Brugia malayi	Bromodomain containing protein	Get druggable targets OG5_131570	All targets in OG5_131570
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	Get druggable targets OG5_131570	All targets in OG5_131570

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0246	0.1846	0.1846
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0278	0.2111	0.2111
Brugia malayi	latrophilin 2 splice variant baaae	0.0848	0.6783	0.676
Schistosoma mansoni	hypothetical protein	0.0393	0.3049	0.4495
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0393	0.3049	0.4579
Echinococcus multilocularis	Bcl 2 ous antagonist:killer	0.0056	0.0291	0.0437
Schistosoma mansoni	tar DNA-binding protein	0.0443	0.3462	0.5104
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1241	1	1
Brugia malayi	PHD-finger family protein	0.003	0.0078	0.0007
Schistosoma mansoni	isocitrate dehydrogenase	0.0034	0.0108	0.016
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0043	0.0187	0.0281
Entamoeba histolytica	hypothetical protein	0.0043	0.0187	1
Echinococcus granulosus	isocitrate dehydrogenase NAD subunit	0.0034	0.0108	0.0163
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0393	0.3049	0.4579
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0278	0.2111	0.3171
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0043	0.0187	0.0281
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0187	0.0281
Echinococcus granulosus	isocitrate dehydrogenase NAD	0.0034	0.0108	0.0163
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0278	0.2111	0.3171
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0278	0.2111	1
Echinococcus multilocularis	isocitrate dehydrogenase (NAD+)	0.0034	0.0108	0.0163
Schistosoma mansoni	zinc finger protein	0.0024	0.0025	0.0037
Brugia malayi	RNA recognition motif domain containing protein	0.0443	0.3462	0.3416
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0278	0.2111	0.3171
Trichomonas vaginalis	isocitrate dehydrogenase, putative	0.0034	0.0108	0.5
Echinococcus multilocularis	isocitrate dehydrogenase (NAD) subunit	0.0034	0.0108	0.0163
Schistosoma mansoni	hypothetical protein	0.0848	0.6783	1
Echinococcus multilocularis	GPCR, family 2	0.0393	0.3049	0.4579
Schistosoma mansoni	hypothetical protein	0.0393	0.3049	0.4495
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0321	0.0473
Schistosoma mansoni	hypothetical protein	0.0393	0.3049	0.4495
Schistosoma mansoni	hypothetical protein	0.0025	0.0035	0.0052
Schistosoma mansoni	hypothetical protein	0.0056	0.0291	0.0429
Brugia malayi	isocitrate dehydrogenase [NAD] subunit beta, mitochondrial	0.0034	0.0108	0.0038
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0278	0.2111	1
Echinococcus granulosus	GPCR family 2	0.0393	0.3049	0.4579
Wolbachia endosymbiont of Brugia malayi	isocitrate dehydrogenase	0.0034	0.0108	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0211	0.0211
Echinococcus granulosus	zinc finger protein	0.0024	0.0025	0.0037
Brugia malayi	RNA binding protein	0.0443	0.3462	0.3416
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0291	0.0291
Schistosoma mansoni	tar DNA-binding protein	0.0443	0.3462	0.5104
Entamoeba histolytica	hypothetical protein	0.0043	0.0187	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0393	0.3049	0.4579
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.6659	1
Schistosoma mansoni	apoptosis regulator bax	0.0056	0.0291	0.0429
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0187	0.1362	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0278	0.2111	0.3171
Brugia malayi	hypothetical protein	0.0043	0.0187	0.0118
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0072	0.0422	0.0634
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0531	0.0531
Loa Loa (eye worm)	bromodomain containing protein	0.0021	0.0006	0.0006
Brugia malayi	N-terminal motif family protein	0.0187	0.1362	0.1301
Brugia malayi	isocitrate dehydrogenase	0.0278	0.2111	0.2055
Echinococcus multilocularis	zinc finger protein	0.0024	0.0025	0.0037
Schistosoma mansoni	hypothetical protein	0.0393	0.3049	0.4495
Echinococcus granulosus	tumor protein p63	0.0408	0.3174	0.4767
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1241	1	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0027	0.0054	0.0082
Schistosoma mansoni	tar DNA-binding protein	0.0443	0.3462	0.5104
Loa Loa (eye worm)	RNA binding protein	0.0443	0.3462	0.3462
Brugia malayi	Apoptosis regulator proteins, Bcl-2 family protein	0.0056	0.0291	0.0222
Mycobacterium leprae	PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH)	0.0034	0.0108	0.5
Echinococcus multilocularis	isocitrate dehydrogenase	0.0278	0.2111	0.3171
Loa Loa (eye worm)	hypothetical protein	0.0029	0.007	0.007
Mycobacterium ulcerans	3-isopropylmalate dehydrogenase	0.0034	0.0108	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0443	0.3462	0.5104
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0278	0.2111	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0187	0.0281
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.6659	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0278	0.2111	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0278	0.2111	1
Leishmania major	isocitrate dehydrogenase, putative	0.0034	0.0108	0.0185
Echinococcus multilocularis	EGFP:Bcl2 fusion protein	0.0056	0.0291	0.0437
Schistosoma mansoni	tar DNA-binding protein	0.0443	0.3462	0.5104
Brugia malayi	Isocitrate dehydrogenase subunit gamma, mitochondrial precursor	0.0034	0.0108	0.0038
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0393	0.3049	0.3049
Brugia malayi	Probable isocitrate dehydrogenase	0.0034	0.0108	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0234	0.0234
Entamoeba histolytica	hypothetical protein	0.0043	0.0187	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0246	0.1846	0.1788
Echinococcus multilocularis	tumor protein p63	0.0408	0.3174	0.4767
Brugia malayi	Bromodomain containing protein	0.0046	0.021	0.0141
Echinococcus multilocularis	tar DNA binding protein	0.0443	0.3462	0.5199
Schistosoma mansoni	hypothetical protein	0.0043	0.0187	0.0276
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0443	0.3462	0.3462
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0278	0.2111	1
Loa Loa (eye worm)	PHD-finger family protein	0.0025	0.0035	0.0035
Schistosoma mansoni	hypothetical protein	0.0056	0.0291	0.0429
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0278	0.2111	1
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.6659	0.9817
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0072	0.0422	0.0634
Entamoeba histolytica	hypothetical protein	0.0043	0.0187	1
Loa Loa (eye worm)	apoptosis regulator protein	0.0056	0.0291	0.0291
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0187	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0253	0.0253
Brugia malayi	Latrophilin receptor protein 2	0.0393	0.3049	0.2999
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0278	0.2111	0.3171
Echinococcus granulosus	tar DNA binding protein	0.0443	0.3462	0.5199
Loa Loa (eye worm)	hypothetical protein	0.1241	1	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0027	0.0054	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0848	0.6783	0.6783
Toxoplasma gondii	isocitrate dehydrogenase	0.0278	0.2111	1
Brugia malayi	isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial	0.0034	0.0108	0.0038
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0027	0.0054	0.008
Loa Loa (eye worm)	hypothetical protein	0.0187	0.1362	0.1362
Schistosoma mansoni	hypothetical protein	0.0056	0.0291	0.0429
Echinococcus granulosus	Bcl 2 ous antagonist:killer	0.0056	0.0291	0.0437
Schistosoma mansoni	bromodomain containing protein	0.0076	0.0457	0.0674
Brugia malayi	Probable isocitrate dehydrogenase	0.0034	0.0108	0.0038
Brugia malayi	Isocitrate dehydrogenase	0.0278	0.2111	0.2055
Schistosoma mansoni	Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial	0.0034	0.0108	0.016
Echinococcus granulosus	EGFP:Bcl2 fusion protein	0.0056	0.0291	0.0437
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0278	0.2111	1
Brugia malayi	TAR-binding protein	0.0443	0.3462	0.3416
Loa Loa (eye worm)	hypothetical protein	0.006	0.0321	0.0321
Schistosoma mansoni	bcl-2 homologous antagonist/killer (bak)	0.0056	0.0291	0.0429
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0278	0.2111	0.3113
Loa Loa (eye worm)	TAR-binding protein	0.0443	0.3462	0.3462
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0393	0.3049	0.4579
Schistosoma mansoni	unc-13 (munc13)	0.0034	0.0108	0.016
Loa Loa (eye worm)	hypothetical protein	0.0393	0.3049	0.3049
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0393	0.3049	0.2999
Loa Loa (eye worm)	isocitrate dehydrogenase gamma subunit	0.0034	0.0108	0.0108
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0108	0.0108
Brugia malayi	Bromodomain containing protein	0.0091	0.0573	0.0506
Toxoplasma gondii	isocitrate dehydrogenase	0.0278	0.2111	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7079 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	= 0.7943 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (binding)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (binding)	= 7.0795 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1569103

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 1416601