TDR Targets

Basic information

Technical information

TDR Targets ID: 177020
Name: [4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl] -4-methylpiperidin-1-yl]-(2,6-dimethylphenyl) methanone
MW: 439.033 | Formula: C27H35ClN2O
H donors: 0 H acceptors: 1 LogP: 6.22 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)CC1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChi: 1S/C27H35ClN2O/c1-20-5-4-6-21(2)25(20)26(31)29-17-13-27(3,14-18-29)30-15-11-23(12-16-30)19-22-7-9-24(28)10-8-22/h4-10,23H,11-19H2,1-3H3
InChiKey: CHLLENYTSNHZGS-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-[4-[(4-chlorophenyl)methyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
[4-[4-[(4-chlorophenyl)methyl]-1-piperidinyl]-4-methyl-1-piperidinyl]-(2,6-dimethylphenyl)methanone
[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-methyl-piperidin-1-yl]-(2,6-dimethylphenyl)methanone
[4-[4-(4-chlorobenzyl)piperidino]-4-methyl-piperidino]-(2,6-dimethylphenyl)methanone
[4-[4-(4-chlorobenzyl)-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
1,4'-Bipiperidine, 4-[(4-chlorophenyl)methyl]-1'-(2,6-dimethylbenzoyl)-4'-methyl-
AIDS-185408
AIDS185408

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	chemokine (C-C motif) receptor 5	Starlite/ChEMBL	References
Homo sapiens	chemokine (C-C motif) receptor 2	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	chemokine (C-C motif) receptor 5	354 aa	379 aa	20.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0451	0.1086	0.1086
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0233	0.0474	0.0448
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0233	0.0474	0.5
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1213	0.3232	0.3213
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3617	1	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.1502	0.4047	0.375
Loa Loa (eye worm)	phosphatidylinositol 3	0.0233	0.0474	0.0474
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1213	0.3232	0.32
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0684	0.1743	0.1732
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0233	0.0474	0.0429
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0529	0.1306	0.1282
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0233	0.0474	0.0429
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0233	0.0474	0.0448
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0233	0.0474	0.0461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3617	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1213	0.3232	0.3223
Entamoeba histolytica	protein kinase rad3, putative	0.0684	0.1743	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.1213	0.3232	0.3232
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0684	0.1743	0.172
Echinococcus granulosus	phosphatidylinositol 4 kinase beta	0.0233	0.0474	0.0448
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.3617	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.195	0.5307	0.5301
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1953	0.5316	0.5309
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2877	0.7917	0.7914
Echinococcus multilocularis	Zinc finger, PHD finger	0.0233	0.0474	0.0448
Echinococcus multilocularis	serine protein kinase ATM	0.0684	0.1743	0.172
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0233	0.0474	0.0461
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0233	0.0474	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0233	0.0474	0.0461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.269	0.7391	0.7387
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0684	0.1743	0.1332
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0233	0.0474	0.0461
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0233	0.0474	0.0448
Echinococcus multilocularis		0.0233	0.0474	0.0448
Trichomonas vaginalis	PIKK family atypical protein kinase	0.269	0.7391	0.7387
Trypanosoma cruzi	target of rapamycin kinase 3	0.288	0.7925	0.7822
Trichomonas vaginalis	conserved hypothetical protein	0.0529	0.1306	0.1294
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0684	0.1743	0.1332
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2426	0.6648	0.6643
Trichomonas vaginalis	PIKK family atypical protein kinase	0.269	0.7391	0.7387
Brugia malayi	FAT domain containing protein	0.0529	0.1306	0.1282
Loa Loa (eye worm)	hypothetical protein	0.0762	0.1963	0.1963
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.3617	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0684	0.1743	0.1732
Onchocerca volvulus		0.0233	0.0474	0.5
Onchocerca volvulus		0.0233	0.0474	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0233	0.0474	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0233	0.0474	0.0474
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.3617	1	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.3617	1	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0451	0.1086	0.0642
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0233	0.0474	0.0461
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0684	0.1743	0.1332
Loa Loa (eye worm)	phosphatidylinositol 3	0.0233	0.0474	0.0474
Trichomonas vaginalis	conserved hypothetical protein	0.0762	0.1963	0.1952
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.3617	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.288	0.7925	0.7822
Trichomonas vaginalis	PIKK family atypical protein kinase	0.195	0.5307	0.5301
Trichomonas vaginalis	PIKK family atypical protein kinase	0.269	0.7391	0.7387
Echinococcus granulosus	DNA dependent protein kinase catalytic subunit	0.0233	0.0474	0.0448
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2161	0.5902	0.5896
Trichomonas vaginalis	PIKK family atypical protein kinase	0.269	0.7391	0.7387
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0233	0.0474	0.0461
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0233	0.0474	0.0448
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0684	0.1743	0.172
Toxoplasma gondii	target of rapamycin (TOR), putative	0.269	0.7391	1
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0233	0.0474	0.0448
Schistosoma mansoni	phosphatidylinositol 3-kinase class	0.0233	0.0474	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1213	0.3232	0.3223
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.3617	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0233	0.0474	0.5
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0233	0.0474	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0684	0.1743	0.1743
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2877	0.7917	0.7914
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3617	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1213	0.3232	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0684	0.1743	0.172
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1213	0.3232	0.2895
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0233	0.0474	0.0448
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1213	0.3232	0.2895
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0233	0.0474	0.0448
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1213	0.3232	0.2895
Loa Loa (eye worm)	hypothetical protein	0.0529	0.1306	0.1306
Loa Loa (eye worm)	phosphatidylinositol 3	0.0233	0.0474	0.0474
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0233	0.0474	0.0448
Loa Loa (eye worm)	phosphatidylinositol 3	0.0233	0.0474	0.0474
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0762	0.1963	0.2153
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.3617	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1213	0.3232	0.3213
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2161	0.5902	0.5896
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1213	0.3232	0.2895
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1213	0.3232	0.2895
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.3617	1	1
Schistosoma mansoni	phosphatidylinositol 4-kinase type-II	0.0233	0.0474	0.0429
Plasmodium vivax	hypothetical protein	0.0233	0.0474	0.5
Toxoplasma gondii	FATC domain-containing protein	0.0684	0.1743	0.1835
Trichomonas vaginalis	PIKK family atypical protein kinase	0.214	0.5841	0.5836
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0233	0.0474	0.0429
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0233	0.0474	0.0461
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0233	0.0474	0.0448
Trichomonas vaginalis	PIKK family atypical protein kinase	0.195	0.5307	0.5301
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0451	0.1086	0.1074
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0233	0.0474	0.0461
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0233	0.0474	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2161	0.5902	0.5896
Schistosoma mansoni	hypothetical protein	0.0529	0.1306	0.1265
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0233	0.0474	0.0474
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.288	0.7925	0.7822
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0684	0.1743	0.172
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2877	0.7917	0.7914
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0684	0.1743	0.1704
Plasmodium vivax	phosphatidylinositol 4-kinase, putative	0.0233	0.0474	0.5
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0233	0.0474	0.0474
Mycobacterium leprae	conserved hypothetical protein	0.0233	0.0474	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1953	0.5316	0.5309
Entamoeba histolytica	hypothetical protein	0.0684	0.1743	0.1332
Loa Loa (eye worm)	hypothetical protein	0.0233	0.0474	0.0474
Trichomonas vaginalis	PIKK family atypical protein kinase	0.269	0.7391	0.7387
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.3617	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0233	0.0474	0.0448
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0684	0.1743	0.1332
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0233	0.0474	0.0448
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0684	0.1743	0.1704
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0233	0.0474	0.0448
Plasmodium vivax	phosphatidylinositol 3- and 4-kinase, putative	0.0233	0.0474	0.5
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.3617	1	1
Echinococcus granulosus	Phosphatidylinositol 4 kinase type 2 beta	0.0233	0.0474	0.0448
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0233	0.0474	0.0448
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1953	0.5316	0.5309
Trichomonas vaginalis	PIKK family atypical protein kinase	0.269	0.7391	0.7387
Echinococcus granulosus	serine protein kinase ATM	0.0684	0.1743	0.172
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1213	0.3232	0.3213
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1953	0.5316	0.5309
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0233	0.0474	0.0461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2877	0.7917	0.7914
Schistosoma mansoni	hypothetical protein	0.0233	0.0474	0.0429
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0529	0.1306	0.1282
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1213	0.3232	0.3223
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0233	0.0474	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0233	0.0474	0.0448
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.3617	1	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0233	0.0474	0.0461
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0233	0.0474	0.0429
Trichomonas vaginalis	PIKK family atypical protein kinase	0.3088	0.8511	0.8509
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0233	0.0474	0.0461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2877	0.7917	0.7914
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0233	0.0474	0.0448
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.1711	0.4633	0.4366
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0075	0.0028	0.0028
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0233	0.0474	0.0448
Loa Loa (eye worm)	phosphatidylinositol 3	0.0233	0.0474	0.0474
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1213	0.3232	0.3223
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0233	0.0474	0.5
Loa Loa (eye worm)	phosphatidylinositol 3	0.3617	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0684	0.1743	0.1732
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0233	0.0474	0.0429
Giardia lamblia	GTOR	0.3617	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.214	0.5841	0.5836
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0971	0.2549	0.2539
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0233	0.0474	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0451	0.1086	0.1074
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0233	0.0474	0.0461
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0233	0.0474	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0737	0.1892	0.1892
Trichomonas vaginalis	PIKK family atypical protein kinase	0.2348	0.6428	0.6423
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0233	0.0474	0.0448
Echinococcus multilocularis	Phosphatidylinositol 4 kinase type 2 beta	0.0233	0.0474	0.0448
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1213	0.3232	0.3223

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 23 nM	Concentration required to inhibit the entry of HIV-1 reporter virus (ADA) into U-87 cells by 50%	ChEMBL.	12086500
IC50 (functional)	= 23 nM	Concentration required to inhibit the entry of HIV-1 reporter virus (ADA) into U-87 cells by 50%	ChEMBL.	12086500
Ki (binding)	= 68 nM	Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells	ChEMBL.	12086500
Ki (binding)	= 68 nM	Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)	ChEMBL.	14521412
Ki (binding)	= 68 nM	Inhibition of RANTES binding to Chemokine receptor type 5 receptor from NIH 3T3 cells	ChEMBL.	12086500
Ki (binding)	= 68 nM	Inhibition of RANTES binding to the human C-C chemokine receptor type 5 (CCR5)	ChEMBL.	14521412

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	12086500

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: CHEMBL106299
PubChem: 511294

Bibliographic References

2 literature references were 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 177020