TDR Targets

Basic information

Technical information

TDR Targets ID: 1264481
Name: [2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxo ethyl] furan-2-carboxylate
MW: 319.328 | Formula: C17H18FNO4
H donors: 1 H acceptors: 2 LogP: 3.3 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccco1)OC(c1ccccc1F)C(=O)NC(C)(C)C
InChi: 1S/C17H18FNO4/c1-17(2,3)19-15(20)14(11-7-4-5-8-12(11)18)23-16(21)13-9-6-10-22-13/h4-10,14H,1-3H3,(H,19,20)
InChiKey: NRBUVUCBIJFLDN-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-(tert-butylamino)-1-(2-fluorophenyl)-2-oxo-ethyl] furan-2-carboxylate
2-furancarboxylic acid [2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl] ester
furan-2-carboxylic acid [2-(tert-butylamino)-1-(2-fluorophenyl)-2-keto-ethyl] ester
ASN 06396680
Furan-2-carboxylic acid tert-butylcarbamoyl-(2-fluoro-phenyl)-methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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
Loa Loa (eye worm)	phosphatidylinositol 3	0.0376	0.0003	0.0003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.165	0.2903	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0594	0.0499	0.1719
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.3047	0.6084	0.6728
Loa Loa (eye worm)	hypothetical protein	0.1091	0.163	0.1803
Treponema pallidum	alginate O-acetylation protein (algI)	0.0375	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.165	0.2903	0.999
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.165	0.2903	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1326	0.2165	0.7459
Echinococcus multilocularis	zinc finger protein	0.3972	0.8189	0.8189
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0376	0.0003	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0767	0.0893	0.3076
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Onchocerca volvulus		0.0375	0	0.5
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0376	0.0003	0.0009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Echinococcus granulosus	zinc finger protein	0.3972	0.8189	0.8189
Echinococcus granulosus	protein cysteine N palmitoyltransferase	0.4347	0.9042	0.9042
Brugia malayi	MBOAT family protein	0.4347	0.9042	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0376	0.0003	0.0009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.3047	0.6084	0.6084
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.165	0.2903	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.165	0.2903	0.321
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.1091	0.163	0.163
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0484	0.0248	0.0855
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0594	0.0499	0.0552
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Schistosoma mansoni	zinc finger protein	0.4347	0.9042	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0376	0.0003	0.0003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0594	0.0499	0.172
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0376	0.0003	0.0003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Loa Loa (eye worm)	phosphatidylinositol 3	0.0376	0.0003	0.0003
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1091	0.163	0.1803
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0376	0.0003	0.0003
Echinococcus multilocularis	protein cysteine N palmitoyltransferase	0.4347	0.9042	0.9042
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0594	0.0499	0.172
Entamoeba histolytica	hypothetical protein	0.1326	0.2165	0.7459
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0376	0.0003	0.001
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0376	0.0003	0.001
Loa Loa (eye worm)	phosphatidylinositol 3	0.0484	0.0248	0.0275
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0375	0	0.5
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.1091	0.163	0.163
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0376	0.0003	1
Loa Loa (eye worm)	hypothetical protein	0.0559	0.042	0.0464
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0376	0.0003	0.001
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0376	0.0003	0.0003
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0376	0.0003	0.0009
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0829	0.1034	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0376	0.0003	0.0009
Trypanosoma cruzi	hypothetical protein, conserved	0.1651	0.2906	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.1153	0.1772	0.6104
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0376	0.0003	0.0003
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0376	0.0003	0.0003
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0376	0.0003	0.001
Loa Loa (eye worm)	phosphatidylinositol 3	0.2723	0.5346	0.5912
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0594	0.0499	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Loa Loa (eye worm)	MBOAT family protein	0.4347	0.9042	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0376	0.0003	0.0003
Leishmania major	hypothetical protein, conserved	0.1761	0.3157	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0376	0.0003	0.0009
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0376	0.0003	0.0058
Trypanosoma cruzi	target of rapamycin kinase 3	0.0376	0.0003	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0594	0.0499	0.0552
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0376	0.0003	0.0058
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.1397	0.2328	0.2575
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0376	0.0003	0.0058
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.3047	0.6084	0.6084
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0376	0.0003	0.0058
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0375	0	0.5
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0434	0.0136	0.129
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.165	0.2903	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.4767	1	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0594	0.0499	0.172
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0594	0.0499	0.172
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0376	0.0003	0.0058
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0376	0.0003	0.001
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0376	0.0003	0.001
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.1153	0.1772	0.6104
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0376	0.0003	0.0003
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.165	0.2903	0.999
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0594	0.0499	0.172
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.154	0.2652	0.9135

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 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
Potency (functional)	2.6169 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)	79.4328 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	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: CHEMBL1339982

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 1264481