TDR Targets

Basic information

Technical information

TDR Targets ID: 1451569
Name: Oprea1_376834
MW: 391.483 | Formula: C23H21NO3S
H donors: 1 H acceptors: 2 LogP: 4.45 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)OCc1ccccc1Sc1ccccc1C(=O)NCc1ccccc1
InChi: 1S/C23H21NO3S/c1-17(25)27-16-19-11-5-7-13-21(19)28-22-14-8-6-12-20(22)23(26)24-15-18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,24,26)
InChiKey: VYYKUBMIOMUXOO-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

ZINC01039005
2-({2-[(benzylamino)carbonyl]phenyl}thio)benzyl acetate
MLS000851121
SMR000457364
Maybridge4_000675
IDI1_031257

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0041	0.2112	0.5072
Echinococcus granulosus	tar DNA binding protein	0.0063	0.4164	1
Brugia malayi	TAR-binding protein	0.0063	0.4164	0.4164
Loa Loa (eye worm)	hypothetical protein	0.006	0.3933	0.3933
Loa Loa (eye worm)	hypothetical protein	0.0041	0.2112	0.2112
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.4164	1
Loa Loa (eye worm)	RNA binding protein	0.0063	0.4164	0.4164
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.4164	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.4164	0.4164
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.2112	0.2112
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	1	1
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.4164	1
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.4164	0.4164
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.4164	0.4164
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3933	0.3933
Brugia malayi	RNA binding protein	0.0063	0.4164	0.4164
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.4164	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3933	0.3933
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.4164	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.4164	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3933	0.3933

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.6511 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	5.6234 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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 (binding)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]	ChEMBL.	No reference
Potency (functional)	89.1251 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1589286

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 1451569