TDR Targets

Basic information

Technical information

TDR Targets ID: 1352087
Name: 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl] -2-phenylethanone
MW: 340.391 | Formula: C20H21FN2O2
H donors: 0 H acceptors: 2 LogP: 2.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCN(CC1)c1ccc(cc1F)C(=O)C)Cc1ccccc1
InChi: 1S/C20H21FN2O2/c1-15(24)17-7-8-19(18(21)14-17)22-9-11-23(12-10-22)20(25)13-16-5-3-2-4-6-16/h2-8,14H,9-13H2,1H3
InChiKey: MMAMQUBQHDKYBQ-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

1-[4-(4-acetyl-2-fluoro-phenyl)piperazin-1-yl]-2-phenyl-ethanone
1-[4-(4-acetyl-2-fluorophenyl)-1-piperazinyl]-2-phenylethanone
1-[4-(4-ethanoyl-2-fluoro-phenyl)piperazin-1-yl]-2-phenyl-ethanone
ZINC01424395
A3548/0150420

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_128068	All targets in OG5_128068
Trichomonas vaginalis	acetylornithine aminotransferase, putative	Get druggable targets OG5_128068	All targets in OG5_128068
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	Get druggable targets OG5_128068	All targets in OG5_128068
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Candida albicans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria	Get druggable targets OG5_128068	All targets in OG5_128068
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium tuberculosis	Probable aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Candida albicans	second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	Get druggable targets OG5_128068	All targets in OG5_128068

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	437 aa	397 aa	28.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.1999	0.4293
Trypanosoma brucei	aldo-keto reductase, putative	0.0129	0.4656	1
Echinococcus multilocularis	aldo keto reductase	0.0129	0.4656	0.9789
Entamoeba histolytica	aldose reductase, putative	0.0129	0.4656	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.1999	0.4203
Loa Loa (eye worm)	oxidoreductase	0.0129	0.4656	1
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0184	0.7455	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0129	0.4656	0.6246
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0129	0.4656	0.9789
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1999	0.4293
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0131	0.4756	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Mycobacterium ulcerans	hypothetical protein	0.0184	0.7455	1
Leishmania major	aldo-keto reductase-like protein	0.0129	0.4656	1
Schistosoma mansoni	aldo-keto reductase	0.0129	0.4656	1
Onchocerca volvulus		0.0129	0.4656	1
Toxoplasma gondii	aldose reductase, putative	0.0129	0.4656	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0184	0.7455	0.7455
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0129	0.4656	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0129	0.4656	1
Schistosoma mansoni	hypothetical protein	0.0051	0.0697	0.1496
Echinococcus granulosus	aldo keto reductase	0.0129	0.4656	0.9789
Mycobacterium leprae	Conserved hypothetical protein	0.0091	0.2758	0.3699
Entamoeba histolytica	aldose reductase, putative	0.0129	0.4656	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1999	0.4293
Mycobacterium tuberculosis	Probable oxidoreductase	0.0129	0.4656	0.4656
Plasmodium falciparum	aldehyde reductase, putative	0.0037	0	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0129	0.4656	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1999	0.4293
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Schistosoma mansoni	pol-related	0.0129	0.4656	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0184	0.7455	1
Echinococcus multilocularis	aldo keto reductase	0.0129	0.4656	0.9789
Loa Loa (eye worm)	hypothetical protein	0.0129	0.4656	1
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0184	0.7455	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0129	0.4656	0.9789
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Loa Loa (eye worm)	oxidoreductase	0.0129	0.4656	1
Onchocerca volvulus		0.0129	0.4656	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0129	0.4656	0.6246
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1999	0.4293
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0129	0.4656	0.6246
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0129	0.4656	1
Echinococcus granulosus	aldo keto reductase	0.0129	0.4656	0.9789
Entamoeba histolytica	aldose reductase, putative	0.0129	0.4656	1
Onchocerca volvulus		0.0129	0.4656	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0129	0.4656	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0129	0.4656	0.9789
Onchocerca volvulus		0.0129	0.4656	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Onchocerca volvulus		0.0129	0.4656	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Echinococcus multilocularis	aldo keto reductase	0.0129	0.4656	0.9789
Plasmodium falciparum	aldo-keto reductase, putative	0.0037	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0331	0.071
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1999	0.4293
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0037	0	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.1999	0.4203
Loa Loa (eye worm)	RNA binding protein	0.0076	0.1999	0.4293
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Trypanosoma brucei	prostaglandin f synthase	0.0129	0.4656	1
Brugia malayi	TAR-binding protein	0.0076	0.1999	0.4293
Brugia malayi	Matrixin family protein	0.0087	0.2527	0.5427
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0129	0.4656	0.9789
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Onchocerca volvulus		0.0051	0.0697	0.1496
Schistosoma mansoni	aldo-keto reductase	0.0129	0.4656	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0085	0.2449	0.5259
Brugia malayi	Hemopexin family protein	0.0051	0.0697	0.1496
Trichomonas vaginalis	aldo/keto reductase, putative	0.0129	0.4656	0.6246
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Onchocerca volvulus	Matrilysin homolog	0.008	0.2161	0.4641
Echinococcus multilocularis	aldehyde reductase	0.0091	0.2758	0.5797
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0129	0.4656	0.6246
Mycobacterium ulcerans	hydrolase	0.0044	0.0331	0.0444
Plasmodium vivax	aldehyde reductase, putative	0.0037	0	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.1999	0.4293
Echinococcus granulosus	hypothetical protein	0.0129	0.4656	0.9789
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.1999	0.4293
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0044	0.0331	0.071
Echinococcus granulosus	aldo keto reductase	0.0129	0.4656	0.9789
Trichomonas vaginalis	aldo/keto reductase, putative	0.0129	0.4656	0.6246
Giardia lamblia	Aldose reductase	0.0129	0.4656	0.5
Brugia malayi	RNA binding protein	0.0076	0.1999	0.4293
Loa Loa (eye worm)	oxidoreductase	0.0129	0.4656	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0129	0.4656	0.9789
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0129	0.4656	0.9789
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Echinococcus granulosus	aldehyde reductase	0.0091	0.2758	0.5797
Loa Loa (eye worm)	matrixin family protein	0.0087	0.2527	0.5427
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0129	0.4656	1
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0044	0.0331	0.0331
Onchocerca volvulus	Matrix metalloproteinase homolog	0.008	0.2161	0.4641
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0129	0.4656	0.9789
Trichomonas vaginalis	aldo-keto reductase, putative	0.0129	0.4656	0.6246
Giardia lamblia	Aldose reductase	0.0129	0.4656	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0129	0.4656	0.6246
Echinococcus multilocularis	aldo keto reductase	0.0129	0.4656	0.9789
Loa Loa (eye worm)	oxidoreductase	0.0129	0.4656	1
Mycobacterium leprae	PROBABLE HYDROLASE	0.0044	0.0331	0.0444
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0129	0.4656	0.9789
Mycobacterium tuberculosis	Probable aminotransferase	0.0184	0.7455	0.7455
Leishmania major	prostaglandin f synthase, putative	0.0129	0.4656	1
Trypanosoma cruzi	aldo-keto reductase	0.0129	0.4656	1
Loa Loa (eye worm)	oxidoreductase	0.0129	0.4656	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0129	0.4656	0.9789
Loa Loa (eye worm)	matrixin family protein	0.008	0.2161	0.4641
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0129	0.4656	1
Mycobacterium ulcerans	oxidoreductase	0.0129	0.4656	0.6246
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0131	0.4756	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0129	0.4656	0.9789
Onchocerca volvulus		0.0129	0.4656	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	4.97 uM	PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.4147 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)	7.9433 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	32.6427 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	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: CHEMBL1457455

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 1352087