TDR Targets

Basic information

Technical information

TDR Targets ID: 1484356
Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2, 4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphen yl)ethanone
MW: 423.528 | Formula: C23H25N3O3S
H donors: 2 H acceptors: 5 LogP: 5.05 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: C=CCn1c(SCC(=O)c2ccc(c(c2)O)O)nnc1c1ccc(cc1)C(C)(C)C
InChi: 1S/C23H25N3O3S/c1-5-12-26-21(15-6-9-17(10-7-15)23(2,3)4)24-25-22(26)30-14-20(29)16-8-11-18(27)19(28)13-16/h5-11,13,27-28H,1,12,14H2,2-4H3
InChiKey: VPPRCNJUIFKUHS-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

2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
2-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]-1-(3,4-dihydroxyphenyl)ethanone
ST5414667
ZINC01287744

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
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0384	0.1904
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0384	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0384	0.0039
Trypanosoma cruzi	DNA polymerase eta, putative	0.0038	0.1163	0.0902
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0384	0.5
Schistosoma mansoni	hypothetical protein	0.0205	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Trypanosoma brucei	DNA polymerase eta, putative	0.0054	0.2015	1
Schistosoma mansoni	alkaline phosphatase	0.0196	0.9563	0.9547
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0186	0.9021	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0384	0.1904
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0026	0.0525	0.0185
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0029	0.0699	0.3469
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0029	0.0699	0.0365
Brugia malayi	hypothetical protein	0.0026	0.0525	0.0206
Trypanosoma cruzi	hypothetical protein, conserved	0.0186	0.9021	1
Leishmania major	DNA polymerase eta, putative	0.0038	0.1163	0.0902
Trypanosoma cruzi	DNA polymerase eta, putative	0.0054	0.2015	0.1889
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0026	0.0525	0.0185
Schistosoma mansoni	alkaline phosphatase	0.0196	0.9563	0.9547
Leishmania major	hypothetical protein, conserved	0.0186	0.9021	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0055	0.2052	1
Echinococcus multilocularis	glycoprotein Antigen 5	0.0026	0.0525	0.0185
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0026	0.0525	0.0185
Trichomonas vaginalis	DNA helicase recq, putative	0.0029	0.0699	0.1891
Echinococcus multilocularis	geminin	0.0205	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Loa Loa (eye worm)	TK/ROR protein kinase	0.0186	0.9021	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Loa Loa (eye worm)	hypothetical protein	0.0186	0.9021	1
Echinococcus granulosus	transmembrane protease serine 3	0.0026	0.0525	0.0185
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0026	0.0525	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Brugia malayi	Kringle domain containing protein	0.0186	0.9021	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0525	0.0206
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0029	0.0699	0.0365
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0525	0.0206
Echinococcus multilocularis	transmembrane protease serine 3	0.0026	0.0525	0.0185
Trypanosoma brucei	unspecified product	0.0023	0.0384	0.1904
Echinococcus granulosus	glycoprotein Antigen 5	0.0026	0.0525	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Schistosoma mansoni	hypothetical protein	0.0026	0.0525	0.0185
Echinococcus multilocularis	bloom syndrome protein	0.0055	0.2052	0.1766
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0384	0.0039
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.1452	0.1145
Brugia malayi	Trypsin family protein	0.0026	0.0525	0.0206
Echinococcus multilocularis	alkaline phosphatase, intestinal, gene 2	0.0196	0.9563	0.9547
Schistosoma mansoni	hypothetical protein	0.0186	0.9021	0.8986
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0525	1
Echinococcus granulosus	intestinal type alkaline phosphatase 1	0.0196	0.9563	0.9547
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0384	0.0039
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0026	0.0525	0.0185
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.1452	0.1145
Echinococcus multilocularis	intestinal type alkaline phosphatase 1	0.0196	0.9563	0.9547
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Entamoeba histolytica	hypothetical protein	0.0043	0.1452	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0384	0.1904
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0525	0.0206
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Entamoeba histolytica	recQ family helicase, putative	0.0029	0.0699	0.2953
Echinococcus multilocularis	dna polymerase eta	0.0054	0.2015	0.1729
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Echinococcus granulosus	bloom syndrome protein	0.0055	0.2052	0.1766
Echinococcus multilocularis	alkaline phosphatase	0.0196	0.9563	0.9547
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0026	0.0525	0.0185
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0048	0.1699	0.1559
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0026	0.0525	0.0185
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0026	0.0525	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Schistosoma mansoni	blooms syndrome DNA helicase	0.0043	0.1441	0.1133
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0384	0.0039
Brugia malayi	ImpB/MucB/SamB family protein	0.0054	0.2015	0.1924
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0026	0.0525	0.0185
Toxoplasma gondii	kringle domain-containing protein	0.0186	0.9021	1
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0026	0.0525	0.0185
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0038	0.1163	0.0941
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0026	0.0525	0.0206
Brugia malayi	Bloom's syndrome protein homolog	0.0055	0.2052	0.1966
Brugia malayi	Protein kinase domain containing protein	0.0186	0.9021	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Loa Loa (eye worm)	hypothetical protein	0.0166	0.7977	0.8796
Schistosoma mansoni	hypothetical protein	0.0026	0.0525	0.0185
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0023	0.0346	0.00000000062935
Loa Loa (eye worm)	RecQ helicase	0.0055	0.2052	0.1966
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Echinococcus granulosus	alkaline phosphatase intestinal gene 2	0.0196	0.9563	0.9547
Echinococcus granulosus	dna polymerase eta	0.0054	0.2015	0.1729
Brugia malayi	hypothetical protein	0.0043	0.1452	0.1274
Echinococcus multilocularis	tissue type plasminogen activator	0.0186	0.9021	0.8986
Brugia malayi	Trypsin-like protease protein 5	0.0026	0.0525	0.0206
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0026	0.0525	0.0185
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0525	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0525	0.0206
Echinococcus granulosus	alkaline phosphatase	0.0196	0.9563	0.9547
Echinococcus granulosus	intestinal type alkaline phosphatase	0.0196	0.9563	0.9547
Loa Loa (eye worm)	trypsin family protein	0.0026	0.0525	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0054	0.2015	0.1924
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0384	0.0039
Onchocerca volvulus		0.0186	0.9021	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0055	0.2052	1
Echinococcus multilocularis	enteropeptidase	0.0026	0.0525	0.0185
Echinococcus multilocularis	intestinal type alkaline phosphatase	0.0196	0.9563	0.9547
Schistosoma mansoni	DNA polymerase eta	0.0054	0.2015	0.1729
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0384	0.0043
Echinococcus granulosus	Mastin	0.0026	0.0525	0.0185
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0037	0.1088	0.0855
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0525	0.0206
Entamoeba histolytica	hypothetical protein	0.0043	0.1452	1
Schistosoma mansoni	hypothetical protein	0.0043	0.1452	0.1145
Echinococcus granulosus	enteropeptidase	0.0026	0.0525	0.0185
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0384	0.1904
Entamoeba histolytica	hypothetical protein	0.0043	0.1452	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0384	0.0039
Brugia malayi	Trypsin family protein	0.0026	0.0525	0.0206
Leishmania major	DNA polymerase eta, putative	0.0054	0.2015	0.1889
Brugia malayi	Trypsin family protein	0.0026	0.0525	0.0206
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0525	0.0206
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0384	0.0043
Schistosoma mansoni	hypothetical protein	0.0102	0.4559	0.4364
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0026	0.0525	0.0185
Echinococcus granulosus	tissue type plasminogen activator	0.0186	0.9021	0.8986
Brugia malayi	Trypsin family protein	0.0026	0.0525	0.0206
Echinococcus multilocularis	Mastin	0.0026	0.0525	0.0185
Schistosoma mansoni	cercarial elastase (S01 family)	0.0026	0.0525	0.0185
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.1452	0.1145
Entamoeba histolytica	hypothetical protein	0.0043	0.1452	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0384	0.5
Plasmodium falciparum	cysteine repeat modular protein 1	0.0186	0.9021	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 97.5 uM	PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]	ChEMBL.	No reference
IC50 (binding)	> 100 uM	PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]	ChEMBL.	No reference

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: CHEMBL1726777

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 1484356