TDR Targets

Basic information

Technical information

TDR Targets ID: 212108
Name: 5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphe nyl]sulfanyl-6-hydroxy-2-[2-(4-hydroxyphenyl) ethyl]-2-methyl-3H-pyran-4-one
MW: 456.594 | Formula: C26H32O5S
H donors: 3 H acceptors: 4 LogP: 5.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCc1cc(c(cc1C)SC1=C(O)OC(CC1=O)(C)CCc1ccc(cc1)O)C(C)(C)C
InChi: 1S/C26H32O5S/c1-16-12-22(20(25(2,3)4)13-18(16)15-27)32-23-21(29)14-26(5,31-24(23)30)11-10-17-6-8-19(28)9-7-17/h6-9,12-13,27-28,30H,10-11,14-15H2,1-5H3
InChiKey: RAPWSXXUUAQIRW-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-4-one
5-[[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]thio]-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-4-one
5-[(2-tert-butyl-5-methyl-4-methylol-phenyl)thio]-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-3H-pyran-4-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 protease	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	Get druggable targets OG5_131408	All targets in OG5_131408

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %
Mycobacterium leprae	Hypothetical protein	Human immunodeficiency virus type 1 protease	99 aa	86 aa	27.9 %
Echinococcus multilocularis	Chromobox protein 3	Human immunodeficiency virus type 1 protease	99 aa	95 aa	28.4 %
Entamoeba histolytica	retroviral aspartyl protease domain-containing protein	Human immunodeficiency virus type 1 protease	99 aa	103 aa	31.1 %
Trypanosoma brucei	variant surface glycoprotein (VSG), putative	Human immunodeficiency virus type 1 protease	99 aa	80 aa	27.5 %
Giardia lamblia	DNA-directed RNA polymerase subunit D	Human immunodeficiency virus type 1 protease	99 aa	90 aa	27.8 %
Candida albicans	dethiobiotin synthetase	Human immunodeficiency virus type 1 protease	99 aa	90 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	smad1 5 8 and	0.0004	0.0002	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0041	0.0042
Brugia malayi	conserved hypotetical protein	0.0005	0.0005	0.0003
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0041	0.0042
Echinococcus granulosus	Smad4	0.0004	0.0002	0.0014
Echinococcus granulosus	nuclear receptor nhr 48	0.0005	0.0005	0.0031
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0024	0.0129	0.0612
Schistosoma mansoni	smad1 5 8 and	0.0004	0.0002	0.0002
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0005	0.0009	0.0011
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0005	0.0005	0.0006
Loa Loa (eye worm)	RNA binding protein	0.0037	0.0219	0.0237
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.0005	0.0005
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0042
Brugia malayi	hypothetical protein	0.0005	0.0005	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0041	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Loa Loa (eye worm)	TAR-binding protein	0.0037	0.0219	0.0237
Schistosoma mansoni	hypothetical protein	0.0265	0.1711	0.1711
Brugia malayi	nuclear hormone receptor family member odr-7	0.0005	0.0005	0.0003
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.008	0.0497	0.4246
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0042
Brugia malayi	hypothetical protein	0.0005	0.0009	0.0007
Brugia malayi	MH2 domain containing protein	0.0064	0.0393	0.0427
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0024	0.0129	0.0612
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0041	0.0237
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0041	0.0041
Brugia malayi	ecdysone receptor	0.0005	0.0005	0.0003
Schistosoma mansoni	cpg binding protein	0.0016	0.0079	0.0079
Loa Loa (eye worm)	DR-78	0.0005	0.0005	0.0003
Schistosoma mansoni	tar DNA-binding protein	0.0037	0.0219	0.0219
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0041	0.0049
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.1399	0.9153	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0041	0.0042
Schistosoma mansoni	tar DNA-binding protein	0.0037	0.0219	0.0219
Brugia malayi	RNA recognition motif domain containing protein	0.0037	0.0219	0.0237
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0211	0.0211
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.1273	0.8328	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0034	0.0197	0.0197
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0211	0.1234
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0041	0.0042
Schistosoma mansoni	nuclear receptor	0.0005	0.0005	0.0005
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0041	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0067	0.0071
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0041	0.0042
Brugia malayi	ecdysteroid receptor	0.001	0.0041	0.0042
Echinococcus multilocularis	geminin	0.0265	0.1711	0.2055
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0041	0.0237
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0005	0.0005	0.0006
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0004	0.0002	0.0002
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0089	0.0556	0.5
Echinococcus granulosus	geminin	0.0265	0.1711	1
Loa Loa (eye worm)	hypothetical protein	0.1399	0.9153	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0014	0.0067	0.5
Echinococcus multilocularis	nuclear receptor nhr 48	0.0005	0.0005	0.0006
Loa Loa (eye worm)	hypothetical protein	0.1399	0.9153	1
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0009	0.0007
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0005	0.0005	0.0003
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0041	0.0042
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0041	0.0041
Brugia malayi	RNA binding protein	0.0037	0.0219	0.0237
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0004	0.0002	0.0003
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0041	0.4784
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0041	0.0237
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0041	0.0042
Brugia malayi	nuclear receptor NHR-88	0.0005	0.0005	0.0003
Loa Loa (eye worm)	nuclear hormone receptor	0.0005	0.0005	0.0003
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0041	0.0041
Entamoeba histolytica	hypothetical protein	0.0036	0.0211	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0041	0.0042
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0041	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0005	0.0005	0.0031
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0041	0.0041
Echinococcus granulosus	mothers against decapentaplegic 5	0.0004	0.0002	0.0014
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0041	0.0041
Schistosoma mansoni	tar DNA-binding protein	0.0037	0.0219	0.0219
Schistosoma mansoni	nuclear hormone receptor	0.0005	0.0005	0.0005
Onchocerca volvulus		0.001	0.0041	0.4784
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0016	0.0079	0.0084
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0005	0.0005	0.0006
Brugia malayi	NNMT/PNMT/TEMT family protein	0.1399	0.9153	1
Schistosoma mansoni	hypothetical protein	0.0036	0.0211	0.0211
Echinococcus granulosus	smad	0.0004	0.0002	0.0014
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0041	0.0237
Loa Loa (eye worm)	MH2 domain-containing protein	0.0064	0.0393	0.0427
Schistosoma mansoni	Smad4	0.0004	0.0002	0.0002
Brugia malayi	hypothetical protein	0.0036	0.0211	0.0228
Loa Loa (eye worm)	transcription factor SMAD2	0.0064	0.0393	0.0427
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0005	0.0005	0.0003
Plasmodium falciparum	ataxin-2 like protein, putative	0.0014	0.0067	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0029	0.0163	0.0948
Schistosoma mansoni	tar DNA-binding protein	0.0037	0.0219	0.0219
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0041	0.0049
Brugia malayi	hypothetical protein	0.0005	0.0009	0.0007
Toxoplasma gondii	histone lysine methyltransferase SET1	0.003	0.0173	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0004	0.0002	0.0003
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0005	0.0005	0.0003
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.008	0.0497	0.4246
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0041	0.0042
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0041	0.0237
Brugia malayi	hypothetical protein	0.0014	0.0067	0.0071
Plasmodium falciparum	ataxin-2 like protein, putative	0.0014	0.0067	0.5
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Brugia malayi	CXXC zinc finger family protein	0.0016	0.0079	0.0084
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0041	0.0041
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0041	0.0041
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0278	0.1797	0.1797
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Echinococcus granulosus	thyroid hormone receptor alpha	0.0005	0.0005	0.0031
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0006	0.0016	0.0092
Echinococcus granulosus	tar DNA binding protein	0.0037	0.0219	0.1282
Brugia malayi	nuclear hormone receptor	0.0005	0.0005	0.0003
Schistosoma mansoni	smad	0.0004	0.0002	0.0002
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0004	0.0002	0.0014
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0041	0.0237
Schistosoma mansoni	hypothetical protein	0.0006	0.0016	0.0016
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0041	0.0041
Schistosoma mansoni	cpg binding protein	0.0017	0.0085	0.0085
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0041	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0009	0.0007
Toxoplasma gondii	hypothetical protein	0.0027	0.0152	0.8026
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0009	0.0007
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.008	0.0497	0.4246
Brugia malayi	orphan nuclear receptor NR2E1	0.0005	0.0005	0.0003
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0041	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0042
Schistosoma mansoni	hypothetical protein	0.0265	0.1711	0.1711
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0005	0.0005	0.0031
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0024	0.0129	0.0612
Schistosoma mansoni	smad1 5 8 and	0.0004	0.0002	0.0002
Brugia malayi	Nuclear hormone receptor E75	0.0005	0.0005	0.0003
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0042
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0041	0.4784
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0041	0.0042
Brugia malayi	nuclear receptor NHR-67	0.0005	0.0005	0.0003
Brugia malayi	F/Y-rich N-terminus family protein	0.0005	0.0006	0.0004
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0041	0.0049
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0005	0.0005	0.0005
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0211	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0009	0.0007
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0041	0.0237
Brugia malayi	hypothetical protein	0.0009	0.0034	0.0035
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0041	0.0042
Echinococcus multilocularis	smad	0.0004	0.0002	0.0003
Schistosoma mansoni	coup transcription factor	0.001	0.0041	0.0041
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0005	0.0005	0.0031
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0006	0.0016	0.0019
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0042
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0041	0.0042
Schistosoma mansoni	zinc finger protein	0.0005	0.0005	0.0005
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0005	0.0005	0.0006
Entamoeba histolytica	hypothetical protein	0.0036	0.0211	0.5
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0024	0.0129	0.0612
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0041	0.0042
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0041	0.0042
Mycobacterium ulcerans	hypothetical protein	0.0089	0.0556	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0005	0.0009	0.0009
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0041	0.0042
Brugia malayi	nuclear receptor RXR	0.0005	0.0009	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Echinococcus multilocularis	tar DNA binding protein	0.0037	0.0219	0.0263
Echinococcus multilocularis	cpg binding protein	0.0017	0.0085	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Brugia malayi	Nuclear hormone receptor E75	0.0005	0.0005	0.0003
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0041	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0005	0.0009	0.0007
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0041	0.0237
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0041	0.0042
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0042
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0168	0.1079	1
Onchocerca volvulus		0.0016	0.0079	1
Brugia malayi	TAR-binding protein	0.0037	0.0219	0.0237
Brugia malayi	nuclear receptor NHR-88	0.001	0.0041	0.0042
Brugia malayi	tailless protein	0.0005	0.0005	0.0003
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0041	0.0042
Leishmania major	mitochondrial DNA polymerase beta	0.0168	0.1079	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0037	0.0219	0.0237
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0041	0.0042
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0041	0.0042
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0041	0.0041
Brugia malayi	Nuclear hormone receptor-like 1	0.0005	0.0009	0.0007
Schistosoma mansoni	nuclear receptor nhr-48	0.0005	0.0005	0.0005
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0005	0.0005	0.0031
Brugia malayi	nuclear receptor RXR	0.0005	0.0005	0.0003
Echinococcus granulosus	cpg binding protein	0.0017	0.0085	0.0496
Brugia malayi	nuclear hormone receptor	0.001	0.0041	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0005	0.0005	0.0005
Brugia malayi	hypothetical protein	0.0005	0.0005	0.0003
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0005	0.0006	0.0037
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0009	0.0007
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0041	0.0041
Entamoeba histolytica	hypothetical protein	0.0036	0.0211	0.5
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0005	0.0003
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0041	0.0042
Echinococcus multilocularis	Smad4	0.0004	0.0002	0.0003
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0041	0.0049
Schistosoma mansoni	cpg binding protein	0.0017	0.0085	0.0085
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0041	0.4784
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0005	0.0005	0.0003
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0005	0.0006	0.0008
Schistosoma mansoni	tar DNA-binding protein	0.0037	0.0219	0.0219
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0041	0.0042
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0005	0.0009	0.0009
Loa Loa (eye worm)	histone methyltransferase	0.0005	0.0006	0.0004
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0168	0.1079	1
Brugia malayi	steroid hormone receptor	0.001	0.0041	0.0042
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0042
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0041	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0009	0.0007
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0005	0.0009	0.0053
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0041	0.0041
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0168	0.1079	1
Schistosoma mansoni	nuclear receptor	0.0005	0.0005	0.0005
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0005	0.0005	0.0006
Loa Loa (eye worm)	hypothetical protein	0.001	0.0041	0.0042
Entamoeba histolytica	hypothetical protein	0.0036	0.0211	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0041	0.0042
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0041	0.0049

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 2.5 uM	Antiviral activity in HIV infected CEM cells.	ChEMBL.	9371233
EC50 (functional)	= 2.5 uM	Antiviral activity in HIV infected CEM cells.	ChEMBL.	9371233
IC50 (binding)	= 4.3 nM	In vitro inhibition activity against HIV-1 protease .	ChEMBL.	9371233
IC50 (binding)	= 4.3 nM	In vitro inhibition activity against HIV-1 protease .	ChEMBL.	9371233
TC50 (ADMET)	> 100 uM	Cytotoxicity in CEM cells in the absence of virus	ChEMBL.	9371233
TC50 (ADMET)	> 100 uM	Cytotoxicity in CEM cells in the absence of virus	ChEMBL.	9371233

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	9371233

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: CHEMBL122847
PubChem: 467721

Bibliographic References

1 literature reference was 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 212108