TDR Targets

Basic information

Technical information

TDR Targets ID: 1352534
Name: 2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4- yl]methylsulfonyl]-1-(4-phenylpiperazin-1-yl) ethanone
MW: 457.518 | Formula: C23H24FN3O4S
H donors: 0 H acceptors: 4 LogP: 2.83 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN(CC1)c1ccccc1)CS(=O)(=O)Cc1nc(oc1C)c1ccccc1F
InChi: 1S/C23H24FN3O4S/c1-17-21(25-23(31-17)19-9-5-6-10-20(19)24)15-32(29,30)16-22(28)27-13-11-26(12-14-27)18-7-3-2-4-8-18/h2-10H,11-16H2,1H3
InChiKey: RSVMZNVZCLPKSE-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-[[2-(2-fluorophenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-1-(4-phenylpiperazin-1-yl)ethanone
2-[[2-(2-fluorophenyl)-5-methyl-4-oxazolyl]methylsulfonyl]-1-(4-phenyl-1-piperazinyl)ethanone
C528-1492
NCGC00109428-01
MLS000522503
SMR000127770

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	huntingtin	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Onchocerca volvulus		0.0184	0.0425	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.004	0.004
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0184	0.0425	0.5
Brugia malayi	hypothetical protein	0.0184	0.0425	0.0425
Brugia malayi	Carboxylesterase family protein	0.1092	1	1
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0425	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0425	0.0425
Loa Loa (eye worm)	carboxylesterase	0.0184	0.0425	0.0425
Echinococcus granulosus	acetylcholinesterase	0.1092	1	1
Brugia malayi	Carboxylesterase family protein	0.0184	0.0425	0.0425
Brugia malayi	Carboxylesterase family protein	0.0184	0.0425	0.0425
Loa Loa (eye worm)	carboxylesterase	0.0184	0.0425	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0425	0.0425
Echinococcus multilocularis	acetylcholinesterase	0.1092	1	1
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0425	0.0425
Loa Loa (eye worm)	hypothetical protein	0.1092	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1092	1	1
Echinococcus multilocularis	acetylcholinesterase	0.1092	1	1
Echinococcus granulosus	carboxylesterase 5A	0.1092	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.1092	1	1
Onchocerca volvulus		0.0184	0.0425	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0184	0.0425	0.5
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0425	0.0425
Brugia malayi	Carboxylesterase family protein	0.0184	0.0425	0.0425
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0184	0.0425	0.5
Echinococcus granulosus	acetylcholinesterase	0.1092	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.1092	1	1
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0425	0.0425
Mycobacterium ulcerans	carboxylesterase, LipT	0.0184	0.0425	0.5
Onchocerca volvulus		0.0184	0.0425	1
Loa Loa (eye worm)	carboxylesterase	0.1092	1	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.004	0.004
Trichomonas vaginalis	spcc417.12 protein, putative	0.0184	0.0425	0.5
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0184	0.0425	0.5
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0425	0.0425
Loa Loa (eye worm)	hypothetical protein	0.1092	1	1
Brugia malayi	hypothetical protein	0.0148	0.004	0.004
Onchocerca volvulus		0.0184	0.0425	1
Brugia malayi	Carboxylesterase family protein	0.0184	0.0425	0.0425
Onchocerca volvulus		0.0184	0.0425	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0891 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	21.1923 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 22.3872 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)	23.1093 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)	25.1189 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 35.4813 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)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	35.4813 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 Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 79.4328 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	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: CHEMBL1445800

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 1352534