TDR Targets

Basic information

Technical information

TDR Targets ID: 1351873
Name: 2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-tr iazol-3-yl]sulfanyl]acetic acid
MW: 340.4 | Formula: C17H16N4O2S
H donors: 1 H acceptors: 5 LogP: 2.35 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CSc1nnc(n1CCc1ccccc1)c1ccncc1
InChi: 1S/C17H16N4O2S/c22-15(23)12-24-17-20-19-16(14-6-9-18-10-7-14)21(17)11-8-13-4-2-1-3-5-13/h1-7,9-10H,8,11-12H2,(H,22,23)
InChiKey: WCUVNCSJFVQDAC-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-(2-phenylethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
2-[[4-(2-phenylethyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]acetic acid
2-[[4-(2-phenylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid
(4-Phenethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
ASN 04023717
SMR000002813
MLS000033364

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	beta-lactamase	0.008	0.0383	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.008	0.0383	0.0877
Loa Loa (eye worm)	hypothetical protein	0.008	0.0383	0.0877
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.0334	0.0766
Plasmodium vivax	glycylpeptide N-tetradecanoyltransferase, putative	0.0534	0.3282	1
Trypanosoma brucei	N-myristoyltransferase	0.0534	0.3282	1
Brugia malayi	Ets-domain containing protein	0.0071	0.0326	0.0747
Echinococcus granulosus	tumor protein p63	0.033	0.1983	0.4547
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0087	0.0199
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0071	0.0326	0.0747
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0053	0.0211	0.0483
Schistosoma mansoni	ets-related	0.0215	0.1246	0.3798
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.0547	0.1255
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.008	0.0383	0.0877
Brugia malayi	Intermediate filament tail domain containing protein	0.0053	0.0211	0.0483
Echinococcus multilocularis	beta LACTamase domain containing family member	0.008	0.0383	0.0383
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0107	0.0554	0.1271
Echinococcus multilocularis	tumor protein p63	0.033	0.1983	0.1983
Toxoplasma gondii	ABC1 family protein	0.008	0.0383	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0087	0.0265
Echinococcus granulosus	intermediate filament protein	0.0053	0.0211	0.0483
Loa Loa (eye worm)	hypothetical protein	0.0024	0.003	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0815	0.1869
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0087	0.0087
Giardia lamblia	CDC72	0.0534	0.3282	0.5
Echinococcus multilocularis	musashi	0.0053	0.0211	0.0211
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0183	0.0419
Echinococcus granulosus	lamin	0.0053	0.0211	0.0483
Schistosoma mansoni	survival motor neuron protein	0.0143	0.0789	0.2405
Echinococcus granulosus	GA binding protein alpha chain	0.0071	0.0326	0.0747
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0087	0.0087
Entamoeba histolytica	glycylpeptide N-tetradecanoyltransferase, putative	0.0534	0.3282	1
Echinococcus granulosus	lamin dm0	0.0053	0.0211	0.0483
Plasmodium vivax	hypothetical protein, conserved	0.008	0.0383	0.1025
Loa Loa (eye worm)	hypothetical protein	0.008	0.0383	0.0877
Brugia malayi	hypothetical protein	0.0107	0.0554	0.1271
Brugia malayi	hypothetical protein	0.0121	0.0646	0.1481
Brugia malayi	Fli-1 protein	0.0215	0.1246	0.2858
Mycobacterium leprae	Probable lipase LipE	0.008	0.0383	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0051	0.0118
Echinococcus multilocularis	lamin	0.0053	0.0211	0.0211
Schistosoma mansoni	hypothetical protein	0.0107	0.0554	0.1689
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0534	0.3282	1
Brugia malayi	Ets-domain containing protein	0.0071	0.0326	0.0747
Loa Loa (eye worm)	hypothetical protein	0.0061	0.026	0.0597
Echinococcus granulosus	glycylpeptide N tetradecanoyltransferase	0.0534	0.3282	0.7524
Onchocerca volvulus		0.0053	0.0211	0.2668
Mycobacterium leprae	conserved hypothetical protein	0.008	0.0383	0.5
Schistosoma mansoni	hypothetical protein	0.0072	0.0334	0.1018
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0036	0.0083
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.0383	0.1166
Brugia malayi	Muscleblind-like protein	0.0147	0.0815	0.1869
Mycobacterium ulcerans	esterase/lipase LipP	0.008	0.0383	0.5
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0211	0.0483
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0025	0.0036	0.0036
Onchocerca volvulus		0.008	0.0383	0.4848
Brugia malayi	cytoplasmic intermediate filament protein	0.0028	0.0054	0.0124
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0087	0.0199
Echinococcus granulosus	muscleblind protein	0.0147	0.0815	0.1869
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0334	0.0766
Schistosoma mansoni	intermediate filament proteins	0.0053	0.0211	0.0642
Echinococcus granulosus	zinc finger transcription factor gli2	0.0311	0.1861	0.4268
Brugia malayi	intermediate filament protein	0.0053	0.0211	0.0483
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0107	0.0554	0.0554
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0028	0.0054	0.0124
Leishmania major	N-myristoyl transferase, putative	0.0534	0.3282	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.0383	0.0877
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.0547	0.1255
Loa Loa (eye worm)	fli-1 protein	0.0215	0.1246	0.2858
Echinococcus multilocularis	lamin dm0	0.0053	0.0211	0.0211
Schistosoma mansoni	hypothetical protein	0.0033	0.0087	0.0265
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0087	0.0199
Brugia malayi	beta-lactamase family protein	0.008	0.0383	0.0877
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.0383	0.1025
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0087	0.0199
Schistosoma mansoni	gabp alpha	0.0071	0.0326	0.0993
Loa Loa (eye worm)	hypothetical protein	0.008	0.0383	0.0877
Onchocerca volvulus		0.0143	0.0789	1
Schistosoma mansoni	lamin	0.0053	0.0211	0.0642
Loa Loa (eye worm)	zinc finger protein	0.0311	0.1861	0.4268
Onchocerca volvulus		0.008	0.0383	0.4848
Schistosoma mansoni	lamin	0.0053	0.0211	0.0642
Echinococcus multilocularis	muscleblind protein	0.0147	0.0815	0.0815
Leishmania major	hypothetical protein, conserved	0.008	0.0383	0.1025
Schistosoma mansoni	hypothetical protein	0.05	0.3068	0.9349
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0143	0.0789	0.1809
Echinococcus multilocularis	geminin	0.05	0.3068	0.3068
Loa Loa (eye worm)	hypothetical protein	0.0024	0.003	0.0069
Loa Loa (eye worm)	hypothetical protein	0.0105	0.0547	0.1255
Echinococcus multilocularis	survival motor neuron protein 1	0.0703	0.4362	0.4362
Schistosoma mansoni	hypothetical protein	0.05	0.3068	0.9349
Trypanosoma cruzi	hypothetical protein, conserved	0.008	0.0383	0.1025
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0646	0.1481
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0646	0.1481
Trypanosoma cruzi	N-myristoyl transferase, putative	0.0534	0.3282	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.008	0.0383	0.5
Loa Loa (eye worm)	beta-lactamase	0.008	0.0383	0.0877
Loa Loa (eye worm)	hypothetical protein	0.008	0.0383	0.0877
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.0547	0.1255
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0087	0.0199
Mycobacterium ulcerans	lipase LipD	0.008	0.0383	0.5
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0025	0.0036	0.0083
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0087	0.0087
Schistosoma mansoni	hypothetical protein	0.0033	0.0087	0.0265
Plasmodium falciparum	glycylpeptide N-tetradecanoyltransferase	0.0534	0.3282	1
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0183	0.0556
Schistosoma mansoni	hypothetical protein	0.0033	0.0087	0.0265
Echinococcus multilocularis	GA binding protein alpha chain	0.0071	0.0326	0.0326
Schistosoma mansoni	transcription factor LCR-F1	0.0107	0.0554	0.1689
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0351	0.2113	0.5968
Loa Loa (eye worm)	N-myristoyltransferase 2	0.0534	0.3282	0.7524
Brugia malayi	hypothetical protein	0.0028	0.0051	0.0118
Brugia malayi	N-myristoyltransferase 2	0.0534	0.3282	0.7524
Brugia malayi	Zinc finger, C2H2 type family protein	0.0311	0.1861	0.4268
Brugia malayi	beta-lactamase family protein	0.008	0.0383	0.0877
Onchocerca volvulus	Huntingtin homolog	0.0121	0.0646	0.8186
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0087	0.0199
Onchocerca volvulus		0.008	0.0383	0.4848
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0509	0.3124	1
Brugia malayi	hypothetical protein	0.0703	0.4362	1
Echinococcus granulosus	geminin	0.05	0.3068	0.7034
Mycobacterium ulcerans	hypothetical protein	0.008	0.0383	0.5
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0815	0.1869
Schistosoma mansoni	hypothetical protein	0.0143	0.0789	0.2405
Loa Loa (eye worm)	hypothetical protein	0.008	0.0383	0.0877
Echinococcus multilocularis	zinc finger transcription factor gli2	0.0311	0.1861	0.1861
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.008	0.0383	0.1166
Loa Loa (eye worm)	intermediate filament protein	0.0053	0.0211	0.0483
Brugia malayi	beta-lactamase	0.008	0.0383	0.0877
Onchocerca volvulus	Huntingtin homolog	0.0121	0.0646	0.8186
Echinococcus multilocularis	muscleblind protein 1	0.0147	0.0815	0.0815
Trypanosoma brucei	N-myristoyl transferase, putative	0.0534	0.3282	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.008	0.0383	0.0877
Schistosoma mansoni	N-myristoyltransferase	0.0534	0.3282	1
Onchocerca volvulus		0.0048	0.0183	0.2313
Echinococcus granulosus	GPCR family 2	0.0033	0.0087	0.0199
Echinococcus multilocularis	glycylpeptide N tetradecanoyltransferase	0.0534	0.3282	0.3282
Onchocerca volvulus		0.0053	0.0211	0.2668
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0204	0.0469
Trichomonas vaginalis	N-myristoyl transferase, putative	0.0534	0.3282	1
Echinococcus granulosus	survival motor neuron protein 1	0.0703	0.4362	1
Loa Loa (eye worm)	hypothetical protein	0.0703	0.4362	1
Trypanosoma brucei	hypothetical protein, conserved	0.008	0.0383	0.1025

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 2.5119 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.2213 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)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory)	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: CHEMBL1439594

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1351873