TDR Targets

Basic information

Technical information

TDR Targets ID: 849245
Name: 4-tert-butyl-2-[(4-phenylpiperazin-1-yl)methy l]phenol
MW: 324.46 | Formula: C21H28N2O
H donors: 1 H acceptors: 1 LogP: 4.67 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(cc1CN1CCN(CC1)c1ccccc1)C(C)(C)C
InChi: 1S/C21H28N2O/c1-21(2,3)18-9-10-20(24)17(15-18)16-22-11-13-23(14-12-22)19-7-5-4-6-8-19/h4-10,15,24H,11-14,16H2,1-3H3
InChiKey: GZMVOOVKFHYGEQ-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-tert-butyl-2-[(4-phenyl-1-piperazinyl)methyl]phenol
ChemDiv3_000246
Oprea1_484097
IDI1_019564
MLS000084717
SMR000019063

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid stimulating hormone receptor	Starlite/ChEMBL	No references
Homo sapiens	arachidonate 15-lipoxygenase, type B	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Schistosoma japonicum	ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative	Get druggable targets OG5_127482	All targets in OG5_127482
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Schistosoma mansoni	lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Schistosoma japonicum	IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus multilocularis	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482
Echinococcus granulosus	arachidonate 5 lipoxygenase	Get druggable targets OG5_127482	All targets in OG5_127482

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
Leishmania major	cathepsin L-like protease	0.00256772	0.11749	0.321928
Onchocerca volvulus		0.00256772	0.11749	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0105295	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0105295	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Brugia malayi	calpain family protein 1	0.00332651	0.201597	0.201597
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00151667	0.000988248	0.00270784
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0018511	0.0380571	0.0380571
Loa Loa (eye worm)	hypothetical protein	0.0018511	0.0380571	0.0380571
Brugia malayi	Papain family cysteine protease containing protein	0.00151667	0.000988248	0.000988248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00256772	0.11749	0.320087
Trypanosoma cruzi	cysteine proteinase, putative	0.00151667	0.000988248	0.000988248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Echinococcus granulosus	cathepsin L cysteine protease	0.00151667	0.000988248	0.000988248
Echinococcus granulosus	cathepsin b	0.0105295	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00256772	0.11749	0.320087
Trypanosoma cruzi	cysteine peptidase, putative	0.00256772	0.11749	0.11749
Onchocerca volvulus		0.00256772	0.11749	1
Plasmodium vivax	vivapain-2	0.00256772	0.11749	1
Entamoeba histolytica	cysteine proteinase, putative	0.00256772	0.11749	1
Onchocerca volvulus	Cathepsin F homolog	0.00256772	0.11749	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00256772	0.11749	0.11749
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0105295	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00256772	0.11749	0.11749
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.00151667	0.000988248	0.000988248
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00256772	0.11749	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Echinococcus multilocularis	cysteine protease	0.00256772	0.11749	0.11749
Loa Loa (eye worm)	hypothetical protein	0.0018511	0.0380571	0.0380571
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Echinococcus multilocularis	cathepsin L cysteine protease	0.00256772	0.11749	0.11749
Leishmania major	cathepsin L-like protease	0.00256772	0.11749	0.321928
Loa Loa (eye worm)	cathepsin B	0.0048003	0.364958	0.364958
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.00339908	0.209642	0.209642
Loa Loa (eye worm)	hypothetical protein	0.00181875	0.0344718	0.0344718
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.00339908	0.209642	0.209642
Loa Loa (eye worm)	hypothetical protein	0.0018511	0.0380571	0.0380571
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0048003	0.364958	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0048003	0.364958	0.364958
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Toxoplasma gondii	cathepsin B	0.0048003	0.364958	1
Brugia malayi	Cathepsin L-like precursor	0.0018511	0.0380571	0.0380571
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00256772	0.11749	0.320087
Loa Loa (eye worm)	hypothetical protein	0.00332651	0.201597	0.201597
Echinococcus multilocularis	calpain family protein 1, d	0.00241879	0.100982	0.100982
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00256772	0.11749	0.11749
Giardia lamblia	Cathepsin B precursor	0.0048003	0.364958	0.5
Leishmania major	cathepsin L-like protease	0.00256772	0.11749	0.321928
Giardia lamblia	Cathepsin B precursor	0.0048003	0.364958	0.5
Echinococcus granulosus	calpain A	0.00339908	0.209642	0.209642
Echinococcus granulosus	cathepsin l1	0.0018511	0.0380571	0.0380571
Echinococcus granulosus	cysteine protease	0.00151667	0.000988248	0.000988248
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Leishmania major	cathepsin L-like protease	0.00256772	0.11749	0.321928
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00256772	0.11749	0.320087
Echinococcus multilocularis	cathepsin b	0.0105295	1	1
Echinococcus multilocularis	calpain A	0.00339908	0.209642	0.209642
Echinococcus multilocularis	cathepsin b	0.0105295	1	1
Brugia malayi	Cathepsin L-like precursor	0.00256772	0.11749	0.11749
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.00151667	0.000988248	0.000988248
Schistosoma mansoni	cathepsin F (C01 family)	0.00256772	0.11749	0.11749
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00256772	0.11749	0.320087
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.00256772	0.11749	0.11749
Leishmania major	cathepsin L-like protease	0.00256772	0.11749	0.321928
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.00332651	0.201597	0.201597
Loa Loa (eye worm)	calpain family protein 1	0.00241879	0.100982	0.100982
Onchocerca volvulus		0.00256772	0.11749	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018511	0.0380571	0.101846
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.00151667	0.000988248	0.000988248
Plasmodium vivax	vivapain-1	0.00151667	0.000988248	0.00841131
Onchocerca volvulus		0.00256772	0.11749	1
Loa Loa (eye worm)	calpain family protein 1	0.00332651	0.201597	0.201597
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Trypanosoma cruzi	cysteine proteinase, putative	0.00151667	0.000988248	0.000988248
Brugia malayi	Cathepsin L-like precursor	0.00256772	0.11749	0.11749
Brugia malayi	calpain family protein 1	0.00332651	0.201597	0.201597
Trypanosoma cruzi	cysteine peptidase, putative	0.00151667	0.000988248	0.000988248
Echinococcus granulosus	cathepsin b	0.0105295	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.00151667	0.000988248	0.000988248
Echinococcus granulosus	cathepsin l cysteine peptidase	0.00256772	0.11749	0.11749
Trypanosoma cruzi	cysteine peptidase, putative	0.00256772	0.11749	0.11749
Loa Loa (eye worm)	cysteine protease	0.00256772	0.11749	0.11749
Entamoeba histolytica	cysteine protease, putative	0.00256772	0.11749	1
Brugia malayi	Cathepsin L-like precursor	0.00256772	0.11749	0.11749
Echinococcus granulosus	cathepsin L	0.00151667	0.000988248	0.000988248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00256772	0.11749	0.320087
Echinococcus granulosus	cathepsin L cysteine proteinase	0.00256772	0.11749	0.11749
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00256772	0.11749	0.11749
Echinococcus granulosus	cathepsin l1	0.00256772	0.11749	0.11749
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00256772	0.11749	0.320087
Entamoeba histolytica	cysteine proteinase, putative	0.0018511	0.0380571	0.318182
Brugia malayi	Cathepsin L-like precursor	0.0018511	0.0380571	0.0380571
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00256772	0.11749	0.320087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00151667	0.000988248	0.00270784
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Loa Loa (eye worm)	hypothetical protein	0.00241879	0.100982	0.100982
Giardia lamblia	Cathepsin B precursor	0.0048003	0.364958	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.00256772	0.11749	1
Brugia malayi	Cathepsin L-like precursor	0.00256772	0.11749	0.11749
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.00256772	0.11749	0.11749
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018511	0.0380571	0.101846
Schistosoma mansoni	cathepsin F (C01 family)	0.00256772	0.11749	0.11749
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.00256772	0.11749	1
Onchocerca volvulus	Cathepsin L homolog	0.00256772	0.11749	1
Brugia malayi	Cathepsin L-like precursor	0.00256772	0.11749	0.11749
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0018511	0.0380571	0.0380571
Loa Loa (eye worm)	ctsf protein	0.00256772	0.11749	0.11749
Leishmania major	cathepsin L-like protease	0.00256772	0.11749	0.321928
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.00256772	0.11749	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Loa Loa (eye worm)	fibroinase	0.00256772	0.11749	0.11749
Leishmania major	cysteine peptidase A (CPA)	0.00256772	0.11749	0.321928
Loa Loa (eye worm)	hypothetical protein	0.0105295	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0105295	1	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0048003	0.364958	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00256772	0.11749	0.320087
Brugia malayi	Cathepsin L-like precursor	0.00256772	0.11749	0.11749
Onchocerca volvulus	Cathepsin L homolog	0.00256772	0.11749	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Entamoeba histolytica	cysteine proteinase, putative	0.00256772	0.11749	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0018511	0.0380571	0.0380571
Onchocerca volvulus		0.00256772	0.11749	1
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.00339908	0.209642	0.209642
Echinococcus multilocularis	cysteine protease	0.00256772	0.11749	0.11749
Onchocerca volvulus		0.00256772	0.11749	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.00339908	0.209642	0.209642
Echinococcus multilocularis	cathepsin L	0.00151667	0.000988248	0.000988248
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00256772	0.11749	0.321928
Brugia malayi	Papain family cysteine protease containing protein	0.00256772	0.11749	0.11749
Loa Loa (eye worm)	hypothetical protein	0.00272647	0.135087	0.135087
Leishmania major	cathepsin L-like protease	0.00256772	0.11749	0.321928
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00256772	0.11749	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00256772	0.11749	0.320087
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0048003	0.364958	1
Leishmania major	cathepsin L-like protease	0.00256772	0.11749	0.321928
Brugia malayi	Papain family cysteine protease containing protein	0.00151667	0.000988248	0.000988248
Plasmodium vivax	vivapain-3	0.00151667	0.000988248	0.00841131
Trypanosoma cruzi	cruzipain precursor, putative	0.00256772	0.11749	0.11749
Brugia malayi	cathepsin B-like cysteine proteinase	0.0105295	1	1
Onchocerca volvulus		0.00256772	0.11749	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.00256772	0.11749	0.11749
Trypanosoma cruzi	cysteine protease, putative	0.00151667	0.000988248	0.000988248
Plasmodium vivax	unspecified product	0.00151667	0.000988248	0.00841131
Brugia malayi	cathepsin L-like precursor	0.0018511	0.0380571	0.0380571
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0105295	1	1
Onchocerca volvulus		0.0018511	0.0380571	0.0431869
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0048003	0.364958	0.364958
Loa Loa (eye worm)	hypothetical protein	0.00256772	0.11749	0.11749
Plasmodium vivax	vivapain-2	0.00256772	0.11749	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	0.5098 uM	ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
EC50 (functional)	= 0.51 uM	Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
EC50 (functional)	= 1.1 uM	Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
EC50 (functional)	1.101 uM	ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
Percent growth inhibition (functional)	= 103.8 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye	Saint Jude.	20485428
Percent growth inhibition (functional)	= 103.9 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye	Saint Jude.	20485428
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 1 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.0787 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702]	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	84.9214 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	20485428

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: CHEMBL589439
Search by Saint Jude

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 849245