TDR Targets

Basic information

Technical information

TDR Targets ID: 1370262
Name: 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N -[4-(phenylmethoxy)phenyl]acetamide
MW: 355.414 | Formula: C17H17N5O2S
H donors: 3 H acceptors: 3 LogP: 2.85 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)OCc1ccccc1)CSc1[nH]nc(n1)N
InChi: 1S/C17H17N5O2S/c18-16-20-17(22-21-16)25-11-15(23)19-13-6-8-14(9-7-13)24-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,23)(H3,18,20,21,22)
InChiKey: VFYUIQRWYIRJRQ-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-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-[4-(phenylmethoxy)phenyl]acetamide
2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-N-[4-(benzyloxy)phenyl]acetamide
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(phenylmethoxy)phenyl]ethanamide
Oprea1_842387
MLS001007267
ZINC03225121
SMR000352551

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	breast cancer 1, early onset	Starlite/ChEMBL	No references
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206

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
Leishmania major	glycerol uptake protein, putative	0.0021	0.0286	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0071	0.2773	0.2709
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0021	0.0286	0.0286
Loa Loa (eye worm)	bromodomain containing protein	0.0018	0.0118	0.0031
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0362	0.0277
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0021	0.0286	0.0286
Loa Loa (eye worm)	membrane bound O-acyltransferase domain containing 1	0.0021	0.0286	0.02
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0021	0.0286	0.02
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.1765	0.1692
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0021	0.0286	0.0291
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.766	0.7639
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.513	0.5087
Brugia malayi	PHD-finger family protein	0.0025	0.0481	0.0681
Echinococcus multilocularis	sterol O acyltransferase 1	0.0217	1	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0021	0.0286	0.02
Brugia malayi	MBOAT family protein	0.0021	0.0286	0.0291
Schistosoma mansoni	hypothetical protein	0.0021	0.0286	0.0286
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0141	0.493
Loa Loa (eye worm)	hypothetical protein	0.0217	1	1
Toxoplasma gondii	hypothetical protein	0.0021	0.0286	0.0681
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0021	0.0286	0.02
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0021	0.0286	1
Schistosoma mansoni	bromodomain containing protein	0.0064	0.24	0.24
Echinococcus granulosus	zinc finger protein	0.002	0.0214	0.0127
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0141	0.0054
Brugia malayi	MBOAT family protein	0.0021	0.0286	0.0291
Trypanosoma cruzi	glycerol uptake protein, putative	0.0021	0.0286	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0062	0.2334	0.2266
Leishmania major	glycerol uptake protein, putative	0.0021	0.0286	0.1259
Brugia malayi	diacylglycerol acyltransferase	0.0021	0.0286	0.0291
Schistosoma mansoni	sterol O-acyltransferase 1	0.0217	1	1
Trichomonas vaginalis	porcupine, putative	0.0021	0.0286	0.0894
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.2272	0.2204
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2272	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0088	0.0088
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.1765	0.1692
Leishmania major	glycerol uptake protein, putative	0.0021	0.0286	0.1259
Loa Loa (eye worm)	hypothetical protein	0.0119	0.513	0.5087
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0088	0.0088
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0362	0.0277
Echinococcus multilocularis	expressed conserved protein	0.0112	0.4772	0.4726
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0021	0.0286	0.0291
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.766	0.7639
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0021	0.0286	0.02
Schistosoma mansoni	hypothetical protein	0.0049	0.1673	0.1673
Trichomonas vaginalis	conserved hypothetical protein	0.0021	0.0286	0.0894
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0021	0.0286	0.02
Trypanosoma cruzi	GUP1, putative	0.0021	0.0286	1
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0021	0.0286	0.0681
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.006	0.2221	0.2152
Loa Loa (eye worm)	hhat protein	0.0021	0.0286	0.02
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0021	0.0286	0.0286
Leishmania major	hypothetical protein, conserved	0.0021	0.0286	0.1259
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0267	0.0181
Echinococcus multilocularis	zinc finger protein	0.002	0.0214	0.0127
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0088	0.0088
Echinococcus granulosus	expressed conserved protein	0.0112	0.4772	0.4726
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0021	0.0286	0.02
Trichomonas vaginalis	transmembrane protein nessy, putative	0.0021	0.0286	0.0894
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0021	0.0286	0.0681
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.2272	0.2204
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0286	0.02
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0141	0.0621
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.0021	0.0286	0.02
Echinococcus multilocularis	protein dispatched 1	0.0058	0.2122	0.2052
Entamoeba histolytica	membrane-bound O-acyltransferase (MBOAT ) family protein	0.0021	0.0286	0.0291
Echinococcus granulosus	membrane bound acyltransferase:hhat	0.0021	0.0286	0.02
Schistosoma mansoni	hypothetical protein	0.0049	0.1673	0.1673
Loa Loa (eye worm)	hhat protein	0.0021	0.0286	0.02
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1154	0.1076
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.513	1
Trypanosoma cruzi	glycerol uptake protein, putative	0.0021	0.0286	1
Echinococcus multilocularis	geminin	0.0171	0.7712	0.7691
Brugia malayi	Hhat protein	0.0021	0.0286	0.0291
Schistosoma mansoni	patched 1	0.0051	0.1765	0.1765
Echinococcus granulosus	Membrane bound O acyl transferase MBOAT	0.0021	0.0286	0.02
Echinococcus multilocularis	protein patched	0.0051	0.1765	0.1692
Leishmania major	glycerol uptake protein, putative	0.0021	0.0286	0.1259
Treponema pallidum	alginate O-acetylation protein (algI)	0.0021	0.0286	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1765	0.1692
Trypanosoma cruzi	GUP1, putative	0.0021	0.0286	1
Brugia malayi	MBOAT family protein	0.0021	0.0286	0.0291
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0141	0.0054
Trypanosoma brucei	glycerol uptake protein, putative	0.0021	0.0286	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0141	0.0141
Schistosoma mansoni	hypothetical protein	0.0171	0.7712	0.7712
Leishmania major	glycerol uptake protein, putative	0.0021	0.0286	0.1259
Echinococcus multilocularis	Membrane bound O acyl transferase, MBOAT	0.0021	0.0286	0.02
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.2272	0.2272
Schistosoma mansoni	zinc finger protein	0.0021	0.0286	0.0286
Echinococcus granulosus	geminin	0.0171	0.7712	0.7691
Entamoeba histolytica	vacuolar protein sorting 26	0.0021	0.0286	0.0291
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.1765	0.1692
Brugia malayi	Bromodomain containing protein	0.0039	0.1151	0.2024
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.2272	1
Echinococcus granulosus	o acyltransferase membrane bound domain	0.0021	0.0286	0.02
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0021	0.0286	0.02
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2272	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0141	0.0054
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.006	0.2221	0.2152
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.513	1
Entamoeba histolytica	hypothetical protein, conserved	0.0021	0.0286	0.0291
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0286	0.02
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.1032	0.0953
Echinococcus multilocularis	o acyltransferase (membrane bound) domain	0.0021	0.0286	0.02
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0141	0.5
Brugia malayi	Bromodomain containing protein	0.0076	0.2987	0.5704
Brugia malayi	MBOAT family protein	0.0021	0.0286	0.0291
Schistosoma mansoni	hypothetical protein	0.0049	0.1673	0.1673
Entamoeba histolytica	hypothetical protein	0.0021	0.0286	0.0291
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1368	0.1292
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0362	0.0362
Echinococcus multilocularis	membrane bound acyltransferase:hhat	0.0021	0.0286	0.02
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0141	0.493
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0088	0.0088
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.5221	0.5221
Brugia malayi	CHE-14 protein	0.0051	0.1765	0.3254
Schistosoma mansoni	membrane-bound acyltransferase/hhat	0.0021	0.0286	0.0286
Schistosoma mansoni	o-acyltransferase (membrane bound) domain containing protein	0.0021	0.0286	0.0286
Schistosoma mansoni	leukocyte receptor cluster (lrc) member 4 protein	0.0021	0.0286	0.0286
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.2272	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.2272	1
Trichomonas vaginalis	conserved hypothetical protein	0.0021	0.0286	0.0894
Loa Loa (eye worm)	MBOAT family protein	0.0021	0.0286	0.02
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.1765	1
Schistosoma mansoni	hypothetical protein	0.0171	0.7712	0.7712
Loa Loa (eye worm)	MBOAT family protein	0.0021	0.0286	0.02
Loa Loa (eye worm)	MBOAT family protein	0.0021	0.0286	0.02
Loa Loa (eye worm)	hypothetical protein	0.0196	0.8949	0.8939
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.513	0.5087
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0141	0.493
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0141	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1273	0.1195
Trypanosoma cruzi	glycerol uptake protein, putative	0.0021	0.0286	1
Trichomonas vaginalis	conserved hypothetical protein	0.0021	0.0286	0.0894
Brugia malayi	MBOAT family protein	0.0021	0.0286	0.0291
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.1032	0.0953
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.2272	0.2272
Schistosoma mansoni	hypothetical protein	0.0021	0.0267	0.0267
Echinococcus multilocularis	lysophospholipid acyltransferase 7	0.0021	0.0286	0.02
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0286	0.02
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2272	1
Echinococcus granulosus	lysophospholipid acyltransferase 7	0.0021	0.0286	0.02
Trypanosoma brucei	glycerol uptake protein, putative	0.0021	0.0286	1
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0021	0.0286	1
Schistosoma mansoni	zinc finger protein	0.002	0.0214	0.0214
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.0021	0.0286	0.02
Schistosoma mansoni	hypothetical protein	0.0049	0.1673	0.1673
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.1765	0.1692
Onchocerca volvulus		0.0021	0.0286	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.0999 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	26.8545 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (binding)	= 70.7946 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	100 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	158.4893 uM	PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485290, AID485312, AID504464, AID504474]	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: CHEMBL1502173

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 1370262