TDR Targets

Basic information

Technical information

TDR Targets ID: 1420726
Name: 2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl] sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]ace tamide
MW: 432.924 | Formula: C20H21ClN4O3S
H donors: 2 H acceptors: 3 LogP: 3.85 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(CCNC(=O)CSc2nnc([nH]2)c2ccccc2Cl)ccc1OC
InChi: 1S/C20H21ClN4O3S/c1-27-16-8-7-13(11-17(16)28-2)9-10-22-18(26)12-29-20-23-19(24-25-20)14-5-3-4-6-15(14)21/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)(H,23,24,25)
InChiKey: VKKZMWKATGVPMA-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-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]thio]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]ethanamide
G731-0163
NCGC00133548-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references

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
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.0568	0.1919
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0169	0.2241	1
Echinococcus multilocularis	protein patched	0.0041	0.0314	0.1059
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.175	0.175
Trichomonas vaginalis	protein kinase inhibitor, putative	0.0059	0.0591	0.1438
Schistosoma mansoni	bromodomain containing protein	0.0061	0.062	0.2095
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1711	1
Echinococcus multilocularis	short transient receptor potential channel 6	0.0062	0.0634	0.2141
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.1134	0.1134
Plasmodium falciparum	ornithine aminotransferase	0.0024	0.0059	0.5
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0024	0.0059	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0159	0.2095	0.933
Brugia malayi	Bromodomain containing protein	0.0073	0.0791	0.6982
Schistosoma mansoni	transient receptor potential channel	0.0062	0.0634	0.2141
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0365	0.1231
Echinococcus granulosus	expressed conserved protein	0.009	0.1046	0.1046
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0365	0.1231
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0425	0.3745
Echinococcus multilocularis	expressed conserved protein	0.0088	0.1022	0.3452
Echinococcus granulosus	hypothetical protein	0.0189	0.2539	0.2539
Mycobacterium ulcerans	hypothetical protein	0.0169	0.2241	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0041	0.0322	0.1205
Echinococcus multilocularis	transient receptor potential gamma protein	0.0094	0.1113	0.376
Echinococcus granulosus	biogenic amine 5HT receptor	0.0134	0.1711	0.1711
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0026	0.0088
Echinococcus multilocularis	dnaJ subfamily C 6	0.0059	0.0591	0.1996
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.1134	0.3828
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0026	0.0026
Echinococcus multilocularis	short transient receptor potential channel 6	0.0062	0.0634	0.2141
Echinococcus granulosus	TRP transient receptor potential channel	0.0035	0.0224	0.0224
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.1156	0.3903
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0169	0.2241	1
Mycobacterium tuberculosis	Conserved alanine and leucine rich protein	0.0041	0.0322	0.1205
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0401	0.1353
Echinococcus multilocularis	ornithine aminotransferase	0.0024	0.0059	0.0199
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0194	0.1715
Echinococcus granulosus	dnaJ subfamily C 6	0.0059	0.0591	0.0591
Echinococcus granulosus	Aminotransferase class III	0.0024	0.0059	0.0059
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0024	0.0059	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0221	0.0748
Schistosoma mansoni	hypothetical protein	0.0189	0.2539	0.8576
Echinococcus granulosus	transient receptor potential ion channel A	0.0091	0.1066	0.1066
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0302	0.4249	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0302	0.4249	1
Schistosoma mansoni	transient receptor potential channel 4	0.0094	0.1113	0.376
Schistosoma mansoni	hypothetical protein	0.0217	0.2961	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0314	0.0314
Echinococcus granulosus	ornithine aminotransferase	0.0024	0.0059	0.0059
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0143	0.1852	0.3871
Echinococcus multilocularis	proteasome assembly chaperone 2	0.0132	0.1689	0.5702
Schistosoma mansoni	patched 1	0.0041	0.0314	0.1059
Schistosoma mansoni	beta-catenin	0.0078	0.0865	0.292
Plasmodium vivax	ornithine aminotransferase, putative	0.0024	0.0059	0.5
Schistosoma mansoni	hypothetical protein	0.0039	0.0291	0.0984
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0322	0.1205
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0169	0.2241	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0177	0.1033
Loa Loa (eye worm)	HMP-2 protein	0.0078	0.0865	0.5055
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.175	0.591
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0319	0.1867
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0024	0.0059	0.052
Echinococcus granulosus	short transient receptor potential channel 6	0.0062	0.0634	0.0634
Mycobacterium ulcerans	hypothetical protein	0.0159	0.2095	0.933
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0314	0.1833
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0314	0.1833
Echinococcus multilocularis	protein pangolin J	0.0192	0.2585	0.873
Loa Loa (eye worm)	hypothetical protein	0.0095	0.1134	0.6626
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0425	0.3745
Echinococcus multilocularis	Aminotransferase class III	0.0024	0.0059	0.0199
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.1134	1
Loa Loa (eye worm)	hypothetical protein	0.0134	0.1711	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0365	0.0365
Echinococcus multilocularis	serotonin receptor	0.0134	0.1711	0.5777
Echinococcus multilocularis	expressed conserved protein	0.0217	0.2961	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.0568	0.0568
Schistosoma mansoni	hypothetical protein	0.0039	0.0291	0.0984
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0365	0.3216
Schistosoma mansoni	hypothetical protein	0.0132	0.1689	0.5702
Echinococcus multilocularis	transient receptor potential ion channel A	0.0091	0.1066	0.36
Leishmania major	mitochondrial DNA polymerase beta	0.0302	0.4249	1
Echinococcus granulosus	proteasome assembly chaperone 2	0.0132	0.1689	0.1689
Echinococcus multilocularis	beta catenin	0.0078	0.0865	0.292
Brugia malayi	PHD-finger family protein	0.0024	0.0061	0.0535
Schistosoma mansoni	hypothetical protein	0.017	0.2251	0.7603
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0365	0.1231
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0365	0.1231
Schistosoma mansoni	hypothetical protein	0.0041	0.0322	0.1087
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0224	0.1309
Echinococcus granulosus	short transient receptor potential channel 6	0.0062	0.0634	0.0634
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0322	0.1205
Onchocerca volvulus	Cirhin homolog	0.0077	0.0857	1
Echinococcus granulosus	geminin	0.017	0.2251	0.2251
Echinococcus multilocularis	serotonin receptor	0.0134	0.1711	0.5777
Loa Loa (eye worm)	hypothetical protein	0.0094	0.1113	0.6508
Echinococcus granulosus	expressed conserved protein	0.0088	0.1022	0.1022
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0026	0.0088
Brugia malayi	Transient-receptor-potential like protein	0.0035	0.0224	0.1975
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0365	0.0365
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0365	0.1231
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0134	0.1711	0.5777
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0729	0.4262
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0221	0.0221
Entamoeba histolytica	hypothetical protein	0.0132	0.1689	1
Toxoplasma gondii	hypothetical protein	0.0088	0.1022	1
Echinococcus multilocularis	geminin	0.017	0.2251	0.7603
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0587	0.3429
Schistosoma mansoni	transient receptor potential channel	0.0062	0.0634	0.2141
Brugia malayi	DnaJ domain containing protein	0.0059	0.0591	0.5213
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.0322	0.1205
Loa Loa (eye worm)	DnaJ domain-containing protein	0.0059	0.0591	0.3454
Schistosoma mansoni	hypothetical protein	0.0059	0.0591	0.1996
Trichomonas vaginalis	hypothetical protein	0.0132	0.1689	0.7132
Schistosoma mansoni	hypothetical protein	0.0039	0.0291	0.0984
Echinococcus multilocularis	expressed conserved protein	0.009	0.1046	0.3534
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0143	0.1852	0.3871
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0194	0.1137
Loa Loa (eye worm)	hypothetical protein	0.005	0.0452	0.2644
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0302	0.4249	1
Toxoplasma gondii	hypothetical protein	0.0049	0.0431	0.3867
Schistosoma mansoni	transient receptor potential channel	0.0094	0.1113	0.376
Echinococcus granulosus	protein pangolin J	0.0192	0.2585	0.2585
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0425	0.2482
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0257	0.1503
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0365	0.2131
Brugia malayi	Bromodomain containing protein	0.0037	0.0256	0.2258
Brugia malayi	hypothetical protein	0.0088	0.1022	0.9018
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0425	0.2482
Schistosoma mansoni	hypothetical protein	0.017	0.2251	0.7603
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0292	0.1704
Mycobacterium tuberculosis	Probable aminotransferase	0.0169	0.2241	1
Mycobacterium ulcerans	hypothetical protein	0.0041	0.0322	0.1205
Trypanosoma cruzi	hypothetical protein, conserved	0.0088	0.1022	0.1751
Brugia malayi	Armadillo/beta-catenin-like repeat family protein	0.0078	0.0865	0.7628
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0169	0.2241	1
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0024	0.0059	0.0199
Echinococcus granulosus	transient receptor potential gamma protein	0.0094	0.1113	0.1113
Brugia malayi	CHE-14 protein	0.0041	0.0314	0.2767
Echinococcus multilocularis	ornithine aminotransferase	0.0024	0.0059	0.0199
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0035	0.0224	0.0756
Schistosoma mansoni	hypothetical protein	0.0039	0.0291	0.0984
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0314	0.0314
Schistosoma mansoni	hypothetical protein	0.0033	0.0194	0.0657
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0052	0.0477	0.0358
Echinococcus granulosus	beta catenin	0.0078	0.0865	0.0865
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0314	0.1059

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.2589 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	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: CHEMBL1572310

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1420726