TDR Targets

Basic information

Technical information

TDR Targets ID: 1417782
Name: [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
MW: 305.276 | Formula: C16H13F2NO3
H donors: 1 H acceptors: 2 LogP: 2.81 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(COC(=O)c1ccc(cc1)F)NCc1ccc(cc1)F
InChi: 1S/C16H13F2NO3/c17-13-5-1-11(2-6-13)9-19-15(20)10-22-16(21)12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,20)
InChiKey: DLTPGDGUQWPCNZ-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-[(4-fluorophenyl)methylamino]-2-oxo-ethyl] 4-fluorobenzoate
4-fluorobenzoic acid [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] ester
4-fluorobenzoic acid [2-[(4-fluorobenzyl)amino]-2-keto-ethyl] ester
IDI1_007384
ZINC03248446
Enamine_003741
T0509-7938

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0045	0.0161	0.1792
Plasmodium falciparum	ataxin-2 like protein, putative	0.0131	0.0705	0.783
Echinococcus granulosus	ornithine aminotransferase	0.0045	0.0161	0.0601
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0162	0.09	1
Brugia malayi	MH1 domain containing protein	0.006	0.0258	0.0258
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0045	0.0161	0.1792
Loa Loa (eye worm)	hypothetical protein	0.006	0.0258	0.0258
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0317	0.1883	1
Brugia malayi	Smad1	0.0109	0.0566	0.0566
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0162	0.09	0.4782
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0226	0.084
Plasmodium falciparum	ataxin-2 like protein, putative	0.0131	0.0705	0.783
Schistosoma mansoni	smad1 5 8 and	0.0109	0.0566	0.2107
Echinococcus multilocularis	Aminotransferase class III	0.0045	0.0161	0.0601
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0444	0.2686	0.2686
Mycobacterium leprae	Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM	0.0045	0.0161	0.0857
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0049	0.0184	0.0686
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0565	0.0565
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0045	0.0161	0.0857
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0162	0.09	0.3353
Loa Loa (eye worm)	hypothetical protein	0.0199	0.1138	0.1138
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0162	0.09	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0049	0.0184	0.0184
Echinococcus multilocularis	smad	0.0109	0.0566	0.2107
Mycobacterium ulcerans	L-lysine aminotransferase	0.0045	0.0161	0.0857
Echinococcus granulosus	mothers against decapentaplegic 6	0.0049	0.0184	0.0686
Brugia malayi	Probable ClpP-like protease	0.0162	0.09	0.09
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0056	0.0229	0.2543
Schistosoma mansoni	Smad4	0.0049	0.0184	0.0686
Echinococcus granulosus	GPCR family 2	0.0109	0.0565	0.2105
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0226	0.084
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0705	0.0705
Brugia malayi	Latrophilin receptor protein 2	0.0109	0.0565	0.0565
Loa Loa (eye worm)	Smad1	0.0109	0.0566	0.0566
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0106	0.0548	0.2243
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0109	0.0565	0.2105
Schistosoma mansoni	tar DNA-binding protein	0.0444	0.2686	1
Brugia malayi	MH1 domain containing protein	0.0109	0.0566	0.0566
Brugia malayi	hypothetical protein	0.0085	0.0411	0.0411
Toxoplasma gondii	LsmAD domain-containing protein	0.0131	0.0705	0.783
Toxoplasma gondii	hypothetical protein	0.0056	0.0229	0.2543
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0109	0.0565	0.2105
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0049	0.0184	0.0686
Brugia malayi	hypothetical protein	0.0152	0.0837	0.0837
Entamoeba histolytica	Activator 1 140 kDa subunit, putative	0.002	0	0.5
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0059	0.0248	0.0923
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0056	0.0229	0.1216
Loa Loa (eye worm)	TAR-binding protein	0.0444	0.2686	0.2686
Loa Loa (eye worm)	transcription factor SMAD2	0.16	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0109	0.0566	0.0566
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1365	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0162	0.09	0.09
Brugia malayi	MH1 domain containing protein	0.0109	0.0566	0.0566
Onchocerca volvulus	Mothers against decapentaplegic homolog	0.0049	0.0184	0.162
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0162	0.09	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0109	0.0565	0.2105
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0056	0.0229	0.2543
Brugia malayi	MH2 domain containing protein	0.0109	0.0566	0.0566
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0226	0.0226
Mycobacterium ulcerans	ornithine aminotransferase RocD1 and RocD2	0.0045	0.0161	0.0857
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0059	0.0248	0.0923
Loa Loa (eye worm)	MH1 domain-containing protein	0.0109	0.0566	0.0566
Schistosoma mansoni	hypothetical protein	0.0235	0.1365	0.5083
Schistosoma mansoni	hypothetical protein	0.0109	0.0565	0.2105
Schistosoma mansoni	tar DNA-binding protein	0.0444	0.2686	1
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0045	0.0161	0.0857
Echinococcus multilocularis	ornithine aminotransferase	0.0045	0.0161	0.0601
Schistosoma mansoni	smad1 5 8 and	0.0109	0.0566	0.2107
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0045	0.0161	0.0161
Brugia malayi	MH2 domain containing protein	0.0049	0.0184	0.0184
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0109	0.0565	0.0565
Brugia malayi	N-terminal motif family protein	0.0199	0.1138	0.1138
Loa Loa (eye worm)	MH2 domain-containing protein	0.0049	0.0184	0.0184
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0317	0.1883	1
Schistosoma mansoni	hypothetical protein	0.0109	0.0565	0.2105
Mycobacterium tuberculosis	Probable aminotransferase	0.0317	0.1883	1
Brugia malayi	MH2 domain containing protein	0.0109	0.0566	0.0566
Plasmodium falciparum	ornithine aminotransferase	0.0045	0.0161	0.1792
Schistosoma mansoni	hypothetical protein	0.0109	0.0565	0.2105
Schistosoma mansoni	hypothetical protein	0.0059	0.0248	0.0923
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0109	0.0565	0.0565
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0109	0.0566	0.2107
Mycobacterium ulcerans	glutamate-1-semialdehyde aminotransferase	0.0045	0.0161	0.0857
Loa Loa (eye worm)	RNA binding protein	0.0444	0.2686	0.2686
Echinococcus multilocularis	GPCR, family 2	0.0109	0.0565	0.2105
Entamoeba histolytica	hypothetical protein	0.002	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0444	0.2686	1
Schistosoma mansoni	tar DNA-binding protein	0.0444	0.2686	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0344	0.2054	0.2054
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0226	0.084
Mycobacterium ulcerans	hypothetical protein	0.0317	0.1883	1
Brugia malayi	RNA binding protein	0.0444	0.2686	0.2686
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0317	0.1883	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0184	0.0184
Onchocerca volvulus		0.0152	0.0837	0.7357
Brugia malayi	mothers against decapentaplegic homolog 3	0.0049	0.0184	0.0184
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0109	0.0565	0.2105
Loa Loa (eye worm)	hypothetical protein	0.0152	0.0837	0.0837
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0162	0.09	1
Schistosoma mansoni	Smad4	0.0109	0.0566	0.2107
Schistosoma mansoni	peptidase Clp (S14 family)	0.0162	0.09	0.3353
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0344	0.2054	0.2054
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0226	0.084
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0226	0.084
Echinococcus granulosus	peptidase Clp S14 family	0.0106	0.0548	0.2039
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0056	0.0229	0.2543
Echinococcus granulosus	tar DNA binding protein	0.0444	0.2686	1
Leishmania major	hypothetical protein, conserved	0.0131	0.0705	0.5
Schistosoma mansoni	smad	0.0049	0.0184	0.0686
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0109	0.0566	0.2107
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0106	0.0548	0.2243
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0162	0.09	1
Brugia malayi	hypothetical protein	0.0131	0.0705	0.0705
Brugia malayi	TAR-binding protein	0.0444	0.2686	0.2686
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0106	0.0548	0.2907
Mycobacterium leprae	Probable Acetylornithine aminotransferase ArgD	0.0045	0.0161	0.0857
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0226	0.0226
Loa Loa (eye worm)	MH2 domain-containing protein	0.16	1	1
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0317	0.1883	1
Echinococcus granulosus	Aminotransferase class III	0.0045	0.0161	0.0601
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0045	0.0161	0.0601
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0162	0.09	0.4782
Plasmodium vivax	ornithine aminotransferase, putative	0.0045	0.0161	0.1792
Trypanosoma cruzi	PAB1-binding protein , putative	0.0131	0.0705	1
Echinococcus granulosus	mothers against decapentaplegic 2	0.0049	0.0184	0.0686
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0109	0.0566	0.2107
Schistosoma mansoni	hypothetical protein	0.0109	0.0565	0.2105
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0162	0.09	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0344	0.2054	0.2054
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0106	0.0548	0.2039
Trypanosoma brucei	PAB1-binding protein , putative	0.0131	0.0705	1
Echinococcus multilocularis	Smad4	0.0109	0.0566	0.2107
Brugia malayi	latrophilin 2 splice variant baaae	0.0235	0.1365	0.1365
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0162	0.09	0.4782
Schistosoma mansoni	tar DNA-binding protein	0.0444	0.2686	1
Mycobacterium leprae	PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT)	0.0045	0.0161	0.0857
Mycobacterium ulcerans	acetylornithine aminotransferase	0.0045	0.0161	0.0857
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0162	0.09	0.3353
Echinococcus multilocularis	tar DNA binding protein	0.0444	0.2686	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0131	0.0705	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0226	0.084
Schistosoma mansoni	smad1 5 8 and	0.0109	0.0566	0.2107
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0162	0.09	1
Schistosoma mansoni	Smad4	0.0049	0.0184	0.0686
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0162	0.09	1
Echinococcus granulosus	smad	0.0109	0.0566	0.2107
Giardia lamblia	Replication factor C, subunit 1	0.002	0	0.5
Echinococcus multilocularis	ornithine aminotransferase	0.0045	0.0161	0.0601
Echinococcus granulosus	Smad4	0.0109	0.0566	0.2107
Echinococcus granulosus	mothers against decapentaplegic 5	0.0109	0.0566	0.2107
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0109	0.0566	0.2107
Loa Loa (eye worm)	nuclear factor I	0.006	0.0258	0.0258
Schistosoma mansoni	smad	0.0109	0.0566	0.2107
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0226	0.084
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0199	0.1138	1
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0045	0.0161	0.1792
Loa Loa (eye worm)	hypothetical protein	0.0344	0.2054	0.2054
Brugia malayi	RNA recognition motif domain containing protein	0.0444	0.2686	0.2686
Plasmodium vivax	ataxin-2 like protein, putative	0.0131	0.0705	0.783
Brugia malayi	MH1 domain containing protein	0.006	0.0258	0.0258

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 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)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	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: CHEMBL1567735

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 1417782