TDR Targets

Basic information

Technical information

TDR Targets ID: 1365381
Name: [(4S,6S)-4-tert-butyl-6-(4-hydroxybutoxy)-5,6 -dihydro-4H-pyran-2-yl]-[4-(phenylmethyl)pipe razin-1-yl]methanone
MW: 430.58 | Formula: C25H38N2O4
H donors: 1 H acceptors: 2 LogP: 3.7 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: OCCCCO[C@H]1OC(=C[C@H](C1)C(C)(C)C)C(=O)N1CCN(CC1)Cc1ccccc1
InChi: 1S/C25H38N2O4/c1-25(2,3)21-17-22(31-23(18-21)30-16-8-7-15-28)24(29)27-13-11-26(12-14-27)19-20-9-5-4-6-10-20/h4-6,9-10,17,21,23,28H,7-8,11-16,18-19H2,1-3H3/t21-,23+/m1/s1
InChiKey: DLKYZMUVAPYQRL-GGAORHGYSA-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

[(4S,6S)-4-tert-butyl-6-(4-hydroxybutoxy)-5,6-dihydro-4H-pyran-2-yl]-[4-(phenylmethyl)-1-piperazinyl]methanone
[4-(benzyl)piperazin-1-yl]-[(4S,6S)-4-tert-butyl-6-(4-hydroxybutoxy)-5,6-dihydro-4H-pyran-2-yl]methanone
MLS000766449
SMR000389637
(4-benzylpiperazin-1-yl)((2S,4S)-4-tert-butyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl)methanone

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
Brugia malayi	aspartic protease BmAsp-2, identical	0.0134	0.0197	0.0196
Echinococcus granulosus	cpg binding protein	0.0037	0.0048	0.0043
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0006	0.0006
Brugia malayi	MH2 domain containing protein	0.001	0.0007	0.0007
Echinococcus granulosus	Smad4	0.001	0.0007	0.0002
Loa Loa (eye worm)	Smad1	0.001	0.0007	0.0007
Loa Loa (eye worm)	aspartyl protease 6	0.0134	0.0197	0.0196
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0213	0.0212
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0134	0.0197	0.0196
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0134	0.0197	0.1144
Toxoplasma gondii	aspartyl protease ASP3	0.0134	0.0197	1
Plasmodium falciparum	plasmepsin I	0.0134	0.0197	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.1107	0.1683	1
Echinococcus multilocularis	cpg binding protein	0.0037	0.0048	0.0043
Brugia malayi	hypothetical protein	0.1107	0.1683	0.1683
Onchocerca volvulus		0.1107	0.1683	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0134	0.0197	0.0197
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0007	0.0002
Schistosoma mansoni	cpg binding protein	0.0035	0.0045	0.0045
Schistosoma mansoni	smad1 5 8 and	0.001	0.0007	0.0007
Plasmodium falciparum	plasmepsin VII	0.0134	0.0197	0.5
Brugia malayi	Carboxylesterase family protein	0.6549	1	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0048	0.0048
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0009	0.0008
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.1107	0.1683	0.1679
Mycobacterium tuberculosis	Carboxylesterase LipT	0.1107	0.1683	0.5
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0045	0.0045
Plasmodium falciparum	plasmepsin VIII, putative	0.0134	0.0197	0.5
Schistosoma mansoni	smad	0.001	0.0007	0.0007
Schistosoma mansoni	neuroligin 3 (S09 family)	0.1107	0.1683	0.1683
Echinococcus multilocularis	neuroligin	0.1107	0.1683	0.1679
Loa Loa (eye worm)	hypothetical protein	0.1107	0.1683	0.1683
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0134	0.0197	0.0197
Brugia malayi	aspartic protease BmAsp-1, identical	0.0134	0.0197	0.0196
Plasmodium vivax	plasmepsin V, putative	0.0134	0.0197	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1107	0.1683	0.1683
Echinococcus granulosus	neuroligin	0.1107	0.1683	0.1679
Schistosoma mansoni	BC026374 protein (S09 family)	0.1107	0.1683	0.1683
Plasmodium falciparum	plasmepsin IX	0.0134	0.0197	0.5
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0134	0.0197	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.1107	0.1683	1
Loa Loa (eye worm)	hypothetical protein	0.6549	1	1
Loa Loa (eye worm)	hypothetical protein	0.1107	0.1683	0.1683
Toxoplasma gondii	aspartyl protease ASP1	0.0134	0.0197	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.6549	1	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0134	0.0197	0.0191
Brugia malayi	MH2 domain containing protein	0.001	0.0007	0.0007
Brugia malayi	Carboxylesterase family protein	0.1107	0.1683	0.1683
Schistosoma mansoni	hypothetical protein	0.0494	0.0747	0.0747
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.1107	0.1683	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.1107	0.1683	0.1679
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0134	0.0197	0.0197
Plasmodium falciparum	plasmepsin III	0.0134	0.0197	0.5
Echinococcus multilocularis	dnaJ subfamily B	0.0494	0.0747	0.0742
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0197	0.0196
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0134	0.0197	0.0196
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0007	0.0002
Echinococcus multilocularis	carboxylesterase 5A	0.6549	1	1
Echinococcus granulosus	acetylcholinesterase	0.6549	1	1
Brugia malayi	Carboxylesterase family protein	0.1107	0.1683	0.1683
Loa Loa (eye worm)	hypothetical protein	0.1107	0.1683	0.1683
Loa Loa (eye worm)	carboxylesterase	0.6549	1	1
Loa Loa (eye worm)	hypothetical protein	0.1107	0.1683	0.1683
Echinococcus multilocularis	BC026374 protein (S09 family)	0.1107	0.1683	0.1679
Schistosoma mansoni	smad1 5 8 and	0.001	0.0007	0.0007
Plasmodium falciparum	plasmepsin VI	0.0134	0.0197	0.5
Schistosoma mansoni	cathepsin D (A01 family)	0.0134	0.0197	0.0197
Brugia malayi	MH1 domain containing protein	0.001	0.0007	0.0007
Onchocerca volvulus		0.0169	0.0251	0.1253
Brugia malayi	Pepsin A precursor	0.0134	0.0197	0.0196
Brugia malayi	MH2 domain containing protein	0.0144	0.0213	0.0212
Brugia malayi	hypothetical protein	0.0134	0.0197	0.0196
Schistosoma mansoni	gliotactin	0.1107	0.1683	0.1683
Echinococcus granulosus	smad	0.001	0.0007	0.0002
Echinococcus multilocularis	smad	0.001	0.0007	0.0002
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0007	0.0007
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0009	0.0008
Toxoplasma gondii	aspartyl protease	0.0134	0.0197	1
Loa Loa (eye worm)	hypothetical protein	0.6549	1	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0009	0.0003
Loa Loa (eye worm)	carboxylesterase	0.1107	0.1683	0.1683
Onchocerca volvulus		0.1107	0.1683	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0007	0.0007
Plasmodium falciparum	plasmepsin V	0.0134	0.0197	0.5
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0134	0.0197	0.0196
Plasmodium vivax	aspartyl protease, putative	0.0134	0.0197	0.5
Echinococcus multilocularis	para nitrobenzyl esterase	0.1107	0.1683	0.1679
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0134	0.0197	0.0191
Schistosoma mansoni	cathepsin D (A01 family)	0.0134	0.0197	0.0197
Onchocerca volvulus		0.1107	0.1683	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0197	0.0196
Echinococcus granulosus	acetylcholinesterase	0.6549	1	1
Brugia malayi	Carboxylesterase family protein	0.1107	0.1683	0.1683
Loa Loa (eye worm)	acetylcholinesterase 1	0.6549	1	1
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0134	0.0197	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0007	0.0002
Echinococcus multilocularis	Smad4	0.001	0.0007	0.0002
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.1107	0.1683	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0134	0.0197	0.0197
Plasmodium vivax	aspartyl proteinase, putative	0.0134	0.0197	0.5
Onchocerca volvulus		0.1107	0.1683	1
Plasmodium falciparum	plasmepsin X	0.0134	0.0197	0.5
Plasmodium vivax	aspartyl protease, putative	0.0134	0.0197	0.5
Brugia malayi	Carboxylesterase family protein	0.1107	0.1683	0.1683
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0251	0.025
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0009	0.0003
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0134	0.0197	0.0197
Brugia malayi	MH1 domain containing protein	0.001	0.0007	0.0007
Brugia malayi	Smad1	0.001	0.0007	0.0007
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0134	0.0197	0.0197
Plasmodium falciparum	plasmepsin II	0.0134	0.0197	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0105	0.0105
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0197	0.0196
Plasmodium vivax	aspartyl proteinase, putative	0.0134	0.0197	0.5
Loa Loa (eye worm)	hypothetical protein	0.1107	0.1683	0.1683
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0007	0.0007
Onchocerca volvulus		0.0134	0.0197	0.0923
Schistosoma mansoni	smad1 5 8 and	0.001	0.0007	0.0007
Plasmodium falciparum	plasmepsin IV	0.0134	0.0197	0.5
Loa Loa (eye worm)	carboxylesterase	0.1107	0.1683	0.1683
Schistosoma mansoni	Smad4	0.001	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.1107	0.1683	0.1683
Plasmodium vivax	aspartyl protease, putative	0.0134	0.0197	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0134	0.0197	0.0197
Echinococcus granulosus	dnaJ subfamily B	0.0494	0.0747	0.0742
Loa Loa (eye worm)	hypothetical protein	0.1107	0.1683	0.1683
Echinococcus granulosus	carboxylesterase 5A	0.6549	1	1
Echinococcus multilocularis	acetylcholinesterase	0.6549	1	1
Brugia malayi	hypothetical protein	0.0169	0.0251	0.025
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.1107	0.1683	0.1679
Plasmodium vivax	plasmepsin IV, putative	0.0134	0.0197	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1107	0.1683	0.1683
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0045	0.0045
Brugia malayi	hypothetical protein	0.0134	0.0197	0.0196
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0134	0.0197	0.0197
Schistosoma mansoni	memapsin-2 (A01 family)	0.3326	0.5075	0.5075
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0007	0.0002
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1107	0.1683	0.1683
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0213	0.0212
Onchocerca volvulus		0.0134	0.0197	0.0923
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0134	0.0197	0.0197
Echinococcus multilocularis	acetylcholinesterase	0.6549	1	1
Echinococcus granulosus	para nitrobenzyl esterase	0.1107	0.1683	0.1679
Schistosoma mansoni	acetylcholinesterase	0.1107	0.1683	0.1683
Mycobacterium ulcerans	carboxylesterase, LipT	0.1107	0.1683	0.5
Onchocerca volvulus		0.1107	0.1683	1
Schistosoma mansoni	cpg binding protein	0.0037	0.0048	0.0048

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.5733 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1490636

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1365381