TDR Targets

Basic information

Technical information

TDR Targets ID: 344348
Name: 4-(4-chlorophenyl)-1-[4-(2-methylphenyl)-4-ph enylbutyl]piperidin-4-ol
MW: 434.013 | Formula: C28H32ClNO
H donors: 1 H acceptors: 1 LogP: 6.53 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(c1ccccc1C)c1ccccc1
InChi: 1S/C28H32ClNO/c1-22-8-5-6-11-26(22)27(23-9-3-2-4-10-23)12-7-19-30-20-17-28(31,18-21-30)24-13-15-25(29)16-14-24/h2-6,8-11,13-16,27,31H,7,12,17-21H2,1H3
InChiKey: YSSUEOYNEQTLNV-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-chlorophenyl)-1-[4-(o-tolyl)-4-phenyl-butyl]piperidin-4-ol
4-(4-chlorophenyl)-1-[4-(o-tolyl)-4-phenylbutyl]-4-piperidinol
4-(4-chlorophenyl)-1-[4-(2-methylphenyl)-4-phenyl-butyl]piperidin-4-ol
4-(4-chlorophenyl)-1-[4-(2-methylphenyl)-4-phenylbutyl]-4-piperidinol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)	Human herpesvirus 5 chemokine receptor	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 multilocularis	thyrotropin releasing hormone receptor	Human herpesvirus 5 chemokine receptor	354 aa	339 aa	19.5 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Human herpesvirus 5 chemokine receptor	354 aa	327 aa	20.5 %
Echinococcus granulosus	allatostatin A receptor	Human herpesvirus 5 chemokine receptor	354 aa	337 aa	24.0 %
Onchocerca volvulus		Human herpesvirus 5 chemokine receptor	354 aa	293 aa	23.5 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Human herpesvirus 5 chemokine receptor	354 aa	339 aa	19.8 %
Onchocerca volvulus		Human herpesvirus 5 chemokine receptor	354 aa	286 aa	23.4 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Human herpesvirus 5 chemokine receptor	354 aa	307 aa	24.4 %
Onchocerca volvulus		Human herpesvirus 5 chemokine receptor	354 aa	294 aa	25.5 %
Echinococcus granulosus	neuropeptide receptor	Human herpesvirus 5 chemokine receptor	354 aa	304 aa	24.7 %
Onchocerca volvulus		Human herpesvirus 5 chemokine receptor	354 aa	299 aa	20.7 %
Echinococcus multilocularis	allatostatin A receptor	Human herpesvirus 5 chemokine receptor	354 aa	334 aa	24.3 %
Onchocerca volvulus	Phospholipase d-related homolog	Human herpesvirus 5 chemokine receptor	354 aa	310 aa	22.9 %
Onchocerca volvulus		Human herpesvirus 5 chemokine receptor	354 aa	320 aa	22.2 %
Echinococcus multilocularis	neuropeptide receptor	Human herpesvirus 5 chemokine receptor	354 aa	304 aa	24.3 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Human herpesvirus 5 chemokine receptor	354 aa	330 aa	27.0 %
Loa Loa (eye worm)	neuropeptide F receptor	Human herpesvirus 5 chemokine receptor	354 aa	318 aa	22.6 %
Schistosoma mansoni	adenoreceptor	Human herpesvirus 5 chemokine receptor	354 aa	329 aa	23.4 %
Schistosoma mansoni	opsin-like receptor	Human herpesvirus 5 chemokine receptor	354 aa	328 aa	24.1 %
Loa Loa (eye worm)	hypothetical protein	Human herpesvirus 5 chemokine receptor	354 aa	295 aa	24.4 %
Onchocerca volvulus		Human herpesvirus 5 chemokine receptor	354 aa	306 aa	25.8 %
Onchocerca volvulus		Human herpesvirus 5 chemokine receptor	354 aa	324 aa	25.0 %
Brugia malayi	putative neuropeptide receptor NPR1	Human herpesvirus 5 chemokine receptor	354 aa	294 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	polycystin 1-related	0.038	0.0691	0.1774
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.1445	0.2724	0.7022
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0082	0.0121	0.0161
Loa Loa (eye worm)	hypothetical protein	0.176	0.3326	0.501
Schistosoma mansoni	hypothetical protein	0.2049	0.3878	1
Brugia malayi	Bromodomain containing protein	0.0041	0.0042	0.0041
Loa Loa (eye worm)	matrixin family protein	0.3494	0.6638	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0082	0.0121	0.0161
Schistosoma mansoni	carbonic anhydrase-related	0.0082	0.0121	0.0303
Brugia malayi	Hemopexin family protein	0.2049	0.3878	0.5833
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.4329	0.8234	0.5
Echinococcus multilocularis	lamin	0.0029	0.0019	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0121	0.0182
Brugia malayi	Matrixin family protein	0.3494	0.6638	1
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0175	0.0298	0.076
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0018	0.0027
Brugia malayi	Matrixin family protein	0.1445	0.2724	0.4091
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0175	0.0298	0.076
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0019	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0047	0.007
Schistosoma mansoni	carbonic anhydrase-related	0.0082	0.0121	0.0303
Schistosoma mansoni	hypothetical protein	0.0082	0.0121	0.0303
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0175	0.0298	0.0428
Schistosoma mansoni	intermediate filament proteins	0.0029	0.0019	0.0039
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0024	0.001	0.0006
Onchocerca volvulus	Matrix metalloproteinase homolog	0.3205	0.6086	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0121	0.0182
Loa Loa (eye worm)	carbonic anhydrase 3	0.0175	0.0298	0.0449
Echinococcus granulosus	fetal alzheimer antigen falz	0.0024	0.001	0.0006
Onchocerca volvulus	Matrilysin homolog	0.1445	0.2724	0.4459
Echinococcus granulosus	intermediate filament protein	0.0029	0.0019	0.0015
Onchocerca volvulus		0.2049	0.3878	0.636
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0859	0.1605	0.1602
Echinococcus granulosus	carbonic anhydrase	0.0082	0.0121	0.0117
Schistosoma mansoni	lamin	0.0029	0.0019	0.0039
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0175	0.0298	0.0428
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0024	0.001	0.0015
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0038	0.0037	0.0033
Loa Loa (eye worm)	hypothetical protein	0.1445	0.2724	0.4104
Plasmodium falciparum	carbonic anhydrase	0.0082	0.0121	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0042	0.0063
Echinococcus multilocularis	carbonic anhydrase	0.0082	0.0121	0.0117
Leishmania major	carbonic anhydrase-like protein	0.0175	0.0298	0.5
Echinococcus granulosus	lamin dm0	0.0029	0.0019	0.0015
Schistosoma mansoni	carbonic anhydrase-related	0.0082	0.0121	0.0303
Loa Loa (eye worm)	PHD-finger family protein	0.0022	0.0006	0.0009
Brugia malayi	Matrixin family protein	0.1445	0.2724	0.4091
Loa Loa (eye worm)	matrixin family protein	0.3205	0.6086	0.9169
Loa Loa (eye worm)	hypothetical protein	0.1445	0.2724	0.4104
Toxoplasma gondii	hypothetical protein	0.0082	0.0121	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0082	0.0121	0.0161
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0175	0.0298	0.0449
Brugia malayi	Bromodomain containing protein	0.0079	0.0116	0.0153
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0082	0.0121	0.0161
Mycobacterium ulcerans	hydrolase	0.176	0.3326	0.5
Schistosoma mansoni	bromodomain containing protein	0.0067	0.0092	0.0228
Onchocerca volvulus	Matrilysin homolog	0.3205	0.6086	1
Schistosoma mansoni	lamin	0.0029	0.0019	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0121	0.0182
Loa Loa (eye worm)	hypothetical protein	0.1445	0.2724	0.4104
Brugia malayi	Matrixin family protein	0.1445	0.2724	0.4091
Echinococcus multilocularis	musashi	0.0029	0.0019	0.0015
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.1175	0.2209	0.5692
Echinococcus granulosus	carbonic anhydrase II	0.0175	0.0298	0.0294
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0019	0.0028
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0063	0.0085	0.0081
Schistosoma mansoni	carbonic anhydrase	0.0082	0.0121	0.0303
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.5254	1	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0175	0.0298	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0082	0.0121	0.0161
Echinococcus multilocularis	carbonic anhydrase	0.0082	0.0121	0.0117
Loa Loa (eye worm)	matrix metalloproteinase	0.1445	0.2724	0.4104
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.176	0.3326	0.4999
Onchocerca volvulus		0.1445	0.2724	0.4459
Echinococcus multilocularis	carbonic anhydrase	0.0082	0.0121	0.0117
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0063	0.0085	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0107	0.0162
Echinococcus granulosus	lamin	0.0029	0.0019	0.0015
Echinococcus granulosus	carbonic anhydrase	0.0082	0.0121	0.0117
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0082	0.0121	0.0182
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0038	0.0037	0.0033
Echinococcus multilocularis	lamin dm0	0.0029	0.0019	0.0015
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0175	0.0298	0.5
Echinococcus multilocularis	carbonic anhydrase II	0.0175	0.0298	0.0294
Echinococcus granulosus	carbonic anhydrase	0.0082	0.0121	0.0117
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0019	0.0028
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.176	0.3326	0.5
Schistosoma mansoni	hypothetical protein	0.0022	0.0006	0.0006
Brugia malayi	Intermediate filament tail domain containing protein	0.0029	0.0019	0.0006
Mycobacterium leprae	PROBABLE HYDROLASE	0.176	0.3326	0.5
Brugia malayi	Matrixin family protein	0.1445	0.2724	0.4091
Brugia malayi	intermediate filament protein	0.0029	0.0019	0.0006
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0175	0.0298	0.5
Loa Loa (eye worm)	hypothetical protein	0.0045	0.0051	0.0076

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 9.8 uM	Effective concentration against US28-mediated inositol phosphate production in COS-7 cells	ChEMBL.	16190772
EC50 (functional)	= 9.8 uM	Effective concentration against US28-mediated inositol phosphate production in COS-7 cells	ChEMBL.	16190772
IC50 (binding)	= 5.5 uM	Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5	ChEMBL.	16190772
IC50 (binding)	= 5.5 uM	Inhibitory concentration against chemokine receptor US28 expressed in COS-7 cells using [125I]-CCL5	ChEMBL.	16190772

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: CHEMBL198553
PubChem: 11719018

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 344348