TDR Targets

Basic information

Technical information

TDR Targets ID: 333611
Name: 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-et hyl-N-piperidin-1-ylpyrazole-3-carboxamide
MW: 522.265 | Formula: C23H23BrCl2N4O
H donors: 1 H acceptors: 2 LogP: 6.99 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CCc1c(nn(c1c1ccc(cc1)Br)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
InChi: 1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)
InChiKey: HMXDWDSNPRNUKI-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

5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(1-piperidyl)pyrazole-3-carboxamide
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(1-piperidyl)-3-pyrazolecarboxamide
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-pyrazole-3-carboxamide
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidino-pyrazole-3-carboxamide
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-(1-piperidinyl)-1H-pyrazole-3-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	androgen receptor	Starlite/ChEMBL	No references
Homo sapiens	cannabinoid receptor 1 (brain)	Starlite/ChEMBL	References
Homo sapiens	peroxisome proliferator-activated receptor delta	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	cannabinoid receptor 2 (macrophage)	Starlite/ChEMBL	References
Homo sapiens	nuclear factor of kappa light polypeptide gene enhancer in B-cells 1	Starlite/ChEMBL	No 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
Brugia malayi	ecdysteroid receptor	peroxisome proliferator-activated receptor delta	441 aa	369 aa	24.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0021	0.0558	0.1532
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0021	0.0558	0.1532
Schistosoma mansoni	hypothetical protein	0.0043	0.3645	1
Echinococcus granulosus	FTZ F1 alpha	0.0021	0.0558	0.0558
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0558	0.0558
Schistosoma mansoni	retinoic acid receptor RXR	0.0021	0.0558	0.1532
Entamoeba histolytica	hypothetical protein	0.0043	0.3645	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0021	0.0558	0.1532
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0021	0.0558	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0021	0.0558	0.0558
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0021	0.0558	0.0558
Onchocerca volvulus		0.0021	0.0558	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0021	0.0558	0.1532
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0021	0.0558	0.0558
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0021	0.0558	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0021	0.0558	0.0558
Brugia malayi	photoreceptor-specific nuclear receptor	0.0021	0.0558	0.1532
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.0558	0.0558
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0021	0.0558	0.1532
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0021	0.0558	0.1532
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0558	0.1532
Brugia malayi	Steroid receptor seven-up type 2	0.0021	0.0558	0.1532
Brugia malayi	hypothetical protein	0.0043	0.3645	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0021	0.0558	0.1532
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0021	0.0558	0.1532
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0558	0.1532
Onchocerca volvulus	Protein ultraspiracle homolog	0.0021	0.0558	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0558	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0021	0.0558	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0021	0.0558	0.1532
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0021	0.0369
Entamoeba histolytica	hypothetical protein	0.0043	0.3645	0.5
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0017	0.00000014065	0.00000014065
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0021	0.0558	0.0558
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0021	0.0558	0.1532
Schistosoma mansoni	nuclear hormone receptor	0.0021	0.0558	0.1532
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0021	0.0558	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0558	1
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0018	0.0021	0.0057
Brugia malayi	steroid hormone receptor	0.0021	0.0558	0.1532
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0021	0.0558	0.1532
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0021	0.0558	0.1532
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0558	0.1532
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0021	0.0558	0.1532
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0558	0.0558
Brugia malayi	nuclear receptor NHR-88	0.0021	0.0558	0.1532
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0021	0.0558	0.1532
Onchocerca volvulus	Bile acid receptor homolog	0.0021	0.0558	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0558	1
Entamoeba histolytica	hypothetical protein	0.0043	0.3645	0.5
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0089	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.3645	1
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0017	0.00000014065	0.00000014065
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0021	0.0558	0.1532
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0558	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.3645	0.3645
Brugia malayi	Death domain containing protein	0.0017	0.00000014065	0.00000038591
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0021	0.0558	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0558	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0021	0.0558	0.1532
Brugia malayi	Protein kinase domain containing protein	0.0017	0.00000014065	0.00000038591
Brugia malayi	ecdysteroid receptor	0.0021	0.0558	0.1532
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0558	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0021	0.0558	0.0558
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0021	0.0558	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0021	0.0558	0.0558
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0558	0.1532
Echinococcus multilocularis	Ankyrin	0.0018	0.0021	0.0021
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0021	0.0558	0.1532
Schistosoma mansoni	thyroid hormone receptor	0.0021	0.0558	0.1532
Loa Loa (eye worm)	steroid hormone receptor	0.0021	0.0558	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0558	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0021	0.0558	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0021	0.0558	0.0558
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0021	0.0558	1
Echinococcus multilocularis	FTZ F1 alpha	0.0021	0.0558	0.0558
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0021	0.0558	0.0558
Brugia malayi	nuclear hormone receptor	0.0021	0.0558	0.1532
Schistosoma mansoni	coup transcription factor	0.0021	0.0558	0.1532
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.3645	0.3645
Brugia malayi	Uncoordinated protein 44	0.0017	0.00000014065	0.00000038591
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0021	0.0558	0.0558
Brugia malayi	Nuclear hormone receptor-like 1	0.0021	0.0558	0.1532
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0021	0.0558	0.0558
Entamoeba histolytica	hypothetical protein	0.0043	0.3645	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0558	1
Schistosoma mansoni	ankyrin 23/unc44	0.0017	0.00000014065	0.00000038591
Echinococcus granulosus	Ankyrin	0.0018	0.0021	0.0021
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.0558	0.0558
Echinococcus granulosus	ecdysone induced protein 78C	0.0021	0.0558	0.0558
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0021	0.0558	0.1532

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 3.5 nM	Inhibition of [3H]-CP-55,940 binding to human cannabinoid receptor 1	ChEMBL.	16078824
Ki (binding)	= 3.5 nM	Inhibition of [3H]-CP-55,940 binding to human cannabinoid receptor 1	ChEMBL.	16078824
Ki (binding)	= 442 nM	Inhibition of [3H]-CP-55,940 binding to human cannabinoid receptor 2	ChEMBL.	16078824
Ki (binding)	= 442 nM	Inhibition of [3H]-CP-55,940 binding to human cannabinoid receptor 2	ChEMBL.	16078824
Potency (functional)	0.977 uM	PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.1972 uM	PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.8006 uM	PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.4938 uM	PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	21.8724 uM	PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	27.306 uM	PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory)	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: CHEMBL189676
PubChem: 9849616

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 333611