TDR Targets

Basic information

Technical information

TDR Targets ID: 1120263
Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-m ethylsulfanyl-N-piperidin-1-ylpyrazole-3-carb oxamide
MW: 495.852 | Formula: C22H21Cl3N4OS
H donors: 1 H acceptors: 2 LogP: 6.64 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CSc1c(nn(c1c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
InChi: 1S/C22H21Cl3N4OS/c1-31-21-19(22(30)27-28-11-3-2-4-12-28)26-29(18-10-9-16(24)13-17(18)25)20(21)14-5-7-15(23)8-6-14/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
InChiKey: MDNGVPOVESSODT-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-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-(1-piperidyl)pyrazole-3-carboxamide
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(methylthio)-N-(1-piperidyl)-3-pyrazolecarboxamide
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(methylthio)-N-piperidino-pyrazole-3-carboxamide
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-piperidin-1-yl-pyrazole-3-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cannabinoid receptor 2 (macrophage)	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 1 (brain)	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	FTZ F1 alpha	0.006	0.0317	0.0291
Brugia malayi	ecdysteroid receptor	0.006	0.0317	0.2276
Echinococcus multilocularis	tumor protein p63	0.034	0.3814	0.3953
Onchocerca volvulus		0.006	0.0317	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0027	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0194
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.006	0.0317	0.2276
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.006	0.0317	0.0291
Brugia malayi	beta-lactamase family protein	0.0036	0.0027	0.0194
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.006	0.0317	0.2276
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	0.0317	0.2276
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0027	0.5
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0043	0.0107	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0043	0.0107	1
Echinococcus multilocularis	FTZ F1 alpha	0.006	0.0317	0.0302
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.0317	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0194
Mycobacterium ulcerans	lipase LipD	0.0036	0.0027	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0043	0.0107	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0027	0.0194
Entamoeba histolytica	acetyltransferase, GNAT family	0.0039	0.0063	0.5
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0803	0.9607	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.006	0.0317	0.2276
Loa Loa (eye worm)	hypothetical protein	0.006	0.0317	0.2276
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	0.0317	0.2276
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.006	0.0317	0.0302
Echinococcus multilocularis	ecdysone induced protein 78C	0.006	0.0317	0.0302
Brugia malayi	steroid hormone receptor	0.006	0.0317	0.2276
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0233	0.2478	1
Brugia malayi	nuclear hormone receptor	0.006	0.0317	0.2276
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0027	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.006	0.0317	0.2276
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.006	0.0317	0.2276
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.006	0.0317	0.2276
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.006	0.0317	0.2276
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0043	0.0107	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0146	0.1392	0.1425
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.006	0.0317	0.0291
Echinococcus granulosus	ecdysone induced protein 78C	0.006	0.0317	0.0291
Loa Loa (eye worm)	hypothetical protein	0.005	0.0193	0.1387
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0142	0.1341	0.1317
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.0317	0.2276
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0194
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.006	0.0317	0.0302
Loa Loa (eye worm)	hypothetical protein	0.005	0.0198	0.1423
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0027	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0198	0.1423
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.006	0.0317	0.2276
Brugia malayi	Steroid receptor seven-up type 2	0.006	0.0317	0.2276
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0043	0.0107	0.008
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.006	0.0317	0.0302
Schistosoma mansoni	RAR-like nuclear receptor	0.006	0.0317	0.0317
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0146	0.1392	0.1392
Loa Loa (eye worm)	hypothetical protein	0.006	0.0317	0.2276
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.006	0.0317	0.2276
Giardia lamblia	Histone acetyltransferase GCN5	0.0039	0.0063	0.5
Schistosoma mansoni	thyroid hormone receptor	0.006	0.0317	0.0317
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0198	0.1423
Plasmodium falciparum	histone acetyltransferase GCN5	0.0039	0.0063	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.006	0.0317	0.2276
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.006	0.0317	0.0291
Echinococcus multilocularis	thyroid hormone receptor alpha	0.006	0.0317	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0194
Schistosoma mansoni	cellular tumor antigen P53	0.005	0.0193	0.0193
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.006	0.0317	0.0317
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0027	0.0194
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.006	0.0317	0.0317
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.006	0.0317	0.2276
Loa Loa (eye worm)	acetyltransferase	0.0146	0.1392	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0043	0.0107	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.006	0.0317	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0317	0.2276
Loa Loa (eye worm)	hypothetical protein	0.006	0.0317	0.2276
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0027	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0027	0.5
Loa Loa (eye worm)	hypothetical protein	0.006	0.0317	0.2276
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0027	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.006	0.0317	0.0317
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.006	0.0317	0.2276
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.0317	0.0291
Onchocerca volvulus	Bile acid receptor homolog	0.006	0.0317	1
Echinococcus granulosus	tumor protein p63	0.034	0.3814	0.3797
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.006	0.0317	0.0291
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.006	0.0317	0.2276
Loa Loa (eye worm)	hypothetical protein	0.006	0.0317	0.2276
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.006	0.0317	0.0317
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0027	0.0027
Brugia malayi	Nuclear hormone receptor-like 1	0.006	0.0317	0.2276
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0027	0.0194
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.006	0.0317	0.0302
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.006	0.0317	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0194
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.006	0.0317	0.0291
Loa Loa (eye worm)	steroid hormone receptor	0.006	0.0317	0.2276
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.006	0.0317	0.2276
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.006	0.0317	0.0317
Loa Loa (eye worm)	hypothetical protein	0.006	0.0317	0.2276
Schistosoma mansoni	thyroid hormone receptor	0.006	0.0317	0.0317
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.006	0.0317	0.0317
Schistosoma mansoni	steroid hormone receptor ad4bp	0.006	0.0317	0.0317
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0027	0.5
Brugia malayi	beta-lactamase	0.0036	0.0027	0.0194
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.006	0.0317	0.2276
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0198	0.1423
Schistosoma mansoni	nuclear hormone receptor	0.006	0.0317	0.0317
Brugia malayi	photoreceptor-specific nuclear receptor	0.006	0.0317	0.2276
Brugia malayi	acetyltransferase, GNAT family protein	0.0146	0.1392	1
Brugia malayi	nuclear receptor NHR-88	0.006	0.0317	0.2276
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0027	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.006	0.0317	0.2276
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0027	0.0194
Schistosoma mansoni	retinoic acid receptor RXR	0.0835	1	1
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0027	0.5
Schistosoma mansoni	coup transcription factor	0.006	0.0317	0.0317
Leishmania major	hypothetical protein, conserved	0.0036	0.0027	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.006	0.0317	1
Onchocerca volvulus		0.005	0.0193	0.5731
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.006	0.0317	0.2276
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.006	0.0317	0.2276

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (functional)	= 9	Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release	ChEMBL.	20363132
Ki (binding)	= 13 nM	Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells	ChEMBL.	20363132
Ki (binding)	= 804 nM	Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells	ChEMBL.	20363132
T1/2 (ADMET)	= 16 day	Terminal half life in obese human	ChEMBL.	20363132

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: CHEMBL1088245

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 1120263