TDR Targets

Basic information

Technical information

TDR Targets ID: 103162
Name: 1-(4-benzhydrylpiperazin-1-yl)-3-quinolin-5-y loxypropan-2-ol
MW: 453.575 | Formula: C29H31N3O2
H donors: 1 H acceptors: 2 LogP: 4.58 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(CN1CCN(CC1)C(c1ccccc1)c1ccccc1)COc1cccc2c1cccn2
InChi: 1S/C29H31N3O2/c33-25(22-34-28-15-7-14-27-26(28)13-8-16-30-27)21-31-17-19-32(20-18-31)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,33H,17-22H2
InChiKey: AHUJPTIVDGIZLP-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

1-(4-benzhydrylpiperazin-1-yl)-3-(5-quinolyloxy)propan-2-ol
1-(4-benzhydryl-1-piperazinyl)-3-(5-quinolyloxy)-2-propanol
1-(4-benzhydrylpiperazin-1-yl)-3-quinolin-5-yloxy-propan-2-ol
1-(4-benzhydrylpiperazino)-3-(5-quinolyloxy)propan-2-ol
1-[4-[di(phenyl)methyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
1-[4-[di(phenyl)methyl]piperazin-1-yl]-3-(5-quinolyloxy)propan-2-ol
1-[4-[di(phenyl)methyl]-1-piperazinyl]-3-(5-quinolyloxy)propan-2-ol
1-[4-[di(phenyl)methyl]piperazin-1-yl]-3-quinolin-5-yloxy-propan-2-ol

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 multilocularis	transmembrane protease serine 3	0.0029	0.0026	0.0026
Brugia malayi	Carboxylesterase family protein	0.0139	0.0298	1
Loa Loa (eye worm)	trypsin family protein	0.0029	0.0026	0.0873
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0298	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Entamoeba histolytica	hypothetical protein	0.0087	0.0168	0.596
Mycobacterium ulcerans	deoxycytidine triphosphate deaminase	0.0046	0.0068	0.0068
Echinococcus multilocularis	para nitrobenzyl esterase	0.0139	0.0298	0.0298
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0139	0.0298	0.0298
Plasmodium falciparum	deoxyuridine 5'-triphosphate nucleotidohydrolase	0.0133	0.0283	1
Brugia malayi	Carboxylesterase family protein	0.0139	0.0298	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0	0.5
Brugia malayi	Trypsin-like protease protein 5	0.0029	0.0026	0.0873
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0029	0.0026	0.0026
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0029	0.0026	0.0026
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0298	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0029	0.0026	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0026	0.0873
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0139	0.0298	0.1806
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.0133	0.0283	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0	0.5
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0029	0.0026	0.0026
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0139	0.0298	0.0298
Treponema pallidum	deoxyuridine 5'-triphosphate nucleotidohydrolase (dut)	0.0133	0.0283	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0139	0.0298	0.1806
Mycobacterium ulcerans	hypothetical protein	0.0029	0.0026	0.0026
Wolbachia endosymbiont of Brugia malayi	deoxycytidine triphosphate deaminase	0.0046	0.0068	0.2403
Echinococcus granulosus	acetylcholinesterase	0.0139	0.0298	0.0298
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Loa Loa (eye worm)	acetylcholinesterase 1	0.0139	0.0298	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Loa Loa (eye worm)	carboxylesterase	0.0139	0.0298	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0029	0.0026	0.0158
Brugia malayi	Trypsin family protein	0.0029	0.0026	0.0873
Trichomonas vaginalis	spcc417.12 protein, putative	0.0139	0.0298	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0026	0.0873
Loa Loa (eye worm)	carboxylesterase	0.0139	0.0298	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0298	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0026	0.0873
Chlamydia trachomatis	deoxyuridine 5'-triphosphate nucleotidohydrolase	0.0133	0.0283	1
Echinococcus multilocularis	acetylcholinesterase	0.0139	0.0298	0.0298
Echinococcus granulosus	enteropeptidase	0.0029	0.0026	0.0026
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0029	0.0026	0.0873
Toxoplasma gondii	deoxyuridine 5'-triphosphate nucleotidohydrolase, putative	0.0133	0.0283	1
Trichomonas vaginalis	deoxyuridine 5'-triphosphate nucleotidohydrolase, putative	0.0133	0.0283	0.9474
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0029	0.0026	0.0158
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0029	0.0026	0.0158
Brugia malayi	hypothetical protein	0.0139	0.0298	1
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase, putative	0.0046	0.0068	0.2403
Echinococcus multilocularis	glycoprotein Antigen 5	0.0029	0.0026	0.0026
Plasmodium vivax	deoxyuridine 5'-triphosphate nucleotidohydrolase, putative	0.0133	0.0283	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0	0.5
Schistosoma mansoni	deoxyuridine 5'-triphosphate nucleotidohydrolase	0.0133	0.0283	0.1711
Brugia malayi	Carboxylesterase family protein	0.0139	0.0298	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0139	0.0298	0.0298
Echinococcus multilocularis	dUTP pyrophosphatase	0.0133	0.0283	0.0283
Echinococcus multilocularis	carboxylesterase 5A	0.0139	0.0298	0.0298
Brugia malayi	dUTP diphosphatase	0.0133	0.0283	0.9474
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0298	1
Echinococcus multilocularis	enteropeptidase	0.0029	0.0026	0.0026
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0	0.5
Echinococcus multilocularis	acetylcholinesterase	0.0139	0.0298	0.0298
Brugia malayi	Trypsin family protein	0.0029	0.0026	0.0873
Echinococcus granulosus	para nitrobenzyl esterase	0.0139	0.0298	0.0298
Echinococcus multilocularis	microtubule associated protein 2	0.0685	0.1651	0.1651
Brugia malayi	hypothetical protein	0.0029	0.0026	0.0873
Brugia malayi	Carboxylesterase family protein	0.0139	0.0298	1
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative	0.0133	0.0283	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0139	0.0298	0.1806
Echinococcus granulosus	Mastin	0.0029	0.0026	0.0026
Entamoeba histolytica	hypothetical protein	0.0133	0.0283	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0029	0.0026	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0026	0.0873
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0029	0.0026	0.0158
Mycobacterium ulcerans	anthranilate phosphoribosyltransferase	0.1145	0.2789	0.2789
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative	0.0133	0.0283	1
Brugia malayi	Carboxylesterase family protein	0.0139	0.0298	1
Echinococcus granulosus	acetylcholinesterase	0.0139	0.0298	0.0298
Schistosoma mansoni	acetylcholinesterase	0.0139	0.0298	0.1806
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0139	0.0298	0.0298
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0	0.5
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0139	0.0298	0.0298
Mycobacterium ulcerans	thymidine phosphorylase	0.4057	1	1
Echinococcus granulosus	BC026374 protein S09 family	0.0139	0.0298	0.0298
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0139	0.0298	0.0298
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.0133	0.0283	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0298	1
Onchocerca volvulus		0.0139	0.0298	1
Loa Loa (eye worm)	dUTP diphosphatase	0.0133	0.0283	0.9474
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.0133	0.0283	1
Onchocerca volvulus		0.0139	0.0298	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0026	0.0873
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0139	0.0298	0.1806
Entamoeba histolytica	hypothetical protein	0.0087	0.0168	0.596
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0298	1
Brugia malayi	Trypsin family protein	0.0029	0.0026	0.0873
Echinococcus granulosus	transmembrane protease serine 3	0.0029	0.0026	0.0026
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0029	0.0026	0.0158
Wolbachia endosymbiont of Brugia malayi	dUTPase	0.0133	0.0283	1
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.0133	0.0283	1
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0029	0.0026	0.0026
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0298	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0026	0.0873
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Echinococcus granulosus	microtubule associated protein 2	0.0685	0.1651	0.1651
Brugia malayi	Trypsin family protein	0.0029	0.0026	0.0873
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0029	0.0026	0.0158
Echinococcus multilocularis	thymidine phosphorylase	0.4057	1	1
Schistosoma mansoni	microtubule-associated protein tau	0.0685	0.1651	1
Brugia malayi	Carboxylesterase family protein	0.0139	0.0298	1
Mycobacterium leprae	Probable anthranilate phosphoribosyltransferase TrpD	0.1145	0.2789	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0139	0.0298	0.0298
Echinococcus granulosus	carboxylesterase 5A	0.0139	0.0298	0.0298
Entamoeba histolytica	hypothetical protein	0.0046	0.0068	0.2403
Mycobacterium tuberculosis	Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase)	0.4057	1	1
Onchocerca volvulus		0.0139	0.0298	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0139	0.0298	0.1806
Mycobacterium ulcerans	deoxyuridine 5'-triphosphate nucleotidohydrolase	0.0046	0.0068	0.0068
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0139	0.0298	0.1806
Entamoeba histolytica	hypothetical protein	0.0133	0.0283	1
Echinococcus multilocularis	Mastin	0.0029	0.0026	0.0026
Schistosoma mansoni	gliotactin	0.0139	0.0298	0.1806
Mycobacterium tuberculosis	Probable anthranilate phosphoribosyltransferase TrpD	0.1145	0.2789	0.2789
Onchocerca volvulus		0.0139	0.0298	1
Entamoeba histolytica	deoxycytidine triphosphate deaminase, putative	0.0046	0.0068	0.2403
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0298	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0026	0.0873
Loa Loa (eye worm)	carboxylesterase	0.0139	0.0298	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0139	0.0298	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0029	0.0026	0.0158
Echinococcus granulosus	dUTP pyrophosphatase	0.0133	0.0283	0.0283
Onchocerca volvulus		0.0139	0.0298	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0298	1
Mycobacterium tuberculosis	Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase)	0.0046	0.0068	0.0068
Echinococcus granulosus	glycoprotein Antigen 5	0.0029	0.0026	0.0026
Schistosoma mansoni	hypothetical protein	0.0029	0.0026	0.0158
Schistosoma mansoni	hypothetical protein	0.0029	0.0026	0.0158
Echinococcus multilocularis	neuroligin	0.0139	0.0298	0.0298
Echinococcus granulosus	neuroligin	0.0139	0.0298	0.0298

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 358 %	MDR-reversing activity in K562/ADM cells at 1 microM concentration of [3H]-VCR (vincristine), activity expressed relative to verapamil.	ChEMBL.	9207946
Activity (functional)	= 358 %	MDR-reversing activity in K562/ADM cells at 1 microM concentration of [3H]-VCR (vincristine), activity expressed relative to verapamil.	ChEMBL.	9207946
EC25 (functional)	NA 0 uM	The compound was tested for its cardiovascular activity in rat heart model. producing a 25% increase (EC25) in LV dP/dtmax(measure of contractility); NA = not achieved	ChEMBL.	1447743
EC25 (functional)	= 0.8 uM	The compound was tested for its cardiovascular activity in rat heart model. producing a 25% increase (EC25) in CF(coronary flow).	ChEMBL.	1447743
EC50 (functional)	= 2 uM	The compound was tested for its cardiovascular activity in rat heart model. producing a 50% increase (EC50) in CF(coronary flow).	ChEMBL.	1447743

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: CHEMBL62487
PubChem: 9933633

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 103162