TDR Targets

Basic information

Technical information

TDR Targets ID: 1517076
Name: 2-[3-[(4-fluorophenyl)methyl]-2-oxoimidazolid in-1-yl]acetic acid
MW: 252.242 | Formula: C12H13FN2O3
H donors: 1 H acceptors: 3 LogP: 0.7 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)CN1CCN(C1=O)Cc1ccc(cc1)F
InChi: 1S/C12H13FN2O3/c13-10-3-1-9(2-4-10)7-14-5-6-15(12(14)18)8-11(16)17/h1-4H,5-8H2,(H,16,17)
InChiKey: QCBBSJBGKKOQAZ-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-[3-[(4-fluorophenyl)methyl]-2-oxo-imidazolidin-1-yl]acetic acid
2-[3-[(4-fluorophenyl)methyl]-2-oxo-1-imidazolidinyl]acetic acid
2-[3-(4-fluorobenzyl)-2-keto-imidazolidin-1-yl]acetic acid
2-[3-[(4-fluorophenyl)methyl]-2-oxo-imidazolidin-1-yl]ethanoic acid
EU-0029354

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
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
Echinococcus granulosus	guanine nucleotide binding protein Gs 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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	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 multilocularis	guanine nucleotide binding protein G(s) subunit	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
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Loa Loa (eye worm)	hypothetical protein	0.001	0.0064	0.0064
Brugia malayi	Carboxylesterase family protein	0.0331	0.4449	0.4449
Entamoeba histolytica	P-glyco protein 6, putative	0.001	0.0066	0.5
Entamoeba histolytica	P-glycoprotein 5, putative	0.001	0.0066	0.5
Brugia malayi	hypothetical protein	0.0056	0.069	0.069
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0056	0.069	1
Brugia malayi	Smad1	0.001	0.006	0.006
Brugia malayi	MH2 domain containing protein	0.001	0.006	0.006
Brugia malayi	Carboxylesterase family protein	0.0056	0.069	0.069
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0066	0.0634
Entamoeba histolytica	P-glycoprotein-2	0.001	0.0066	0.5
Brugia malayi	multidrug resistance protein 3	0.001	0.0066	0.0066
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0066	0.0634
Schistosoma mansoni	acetylcholinesterase	0.0056	0.069	0.1436
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0066	0.0634
Plasmodium vivax	multidrug resistance protein 1, putative	0.001	0.0066	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1894	0.1894
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0066	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0056	0.069	0.069
Trichomonas vaginalis	spcc417.12 protein, putative	0.0056	0.069	1
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0066	0.0095
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0066	0.0634
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0066	0.0095
Echinococcus multilocularis	para nitrobenzyl esterase	0.0056	0.069	0.1506
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.068	0.1413
Entamoeba histolytica	P-glycoprotein-2, putative	0.001	0.0066	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.0066
Entamoeba histolytica	P-glycoprotein-5	0.001	0.0066	0.5
Onchocerca volvulus		0.0056	0.069	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.069	0.069
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0056	0.069	0.1436
Brugia malayi	Carboxylesterase family protein	0.0056	0.069	0.069
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.006	0.006
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0066	0.0634
Echinococcus multilocularis	acetylcholinesterase	0.0331	0.4449	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.006	0.0082
Onchocerca volvulus		0.0056	0.069	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.069	0.069
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0066	0.0634
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0066	0.0634
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0056	0.069	0.1436
Trichomonas vaginalis	abcb9, putative	0.001	0.0066	0.0634
Loa Loa (eye worm)	multidrug resistance protein 3	0.001	0.0066	0.0066
Echinococcus multilocularis	acetylcholinesterase	0.0331	0.4449	1
Loa Loa (eye worm)	carboxylesterase	0.0331	0.4449	0.4449
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0056	0.069	0.1506
Brugia malayi	Carboxylesterase family protein	0.0056	0.069	0.069
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.006	0.006
Onchocerca volvulus		0.0056	0.069	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0066	0.0634
Echinococcus multilocularis	carboxylesterase 5A	0.0331	0.4449	1
Echinococcus granulosus	smad	0.001	0.006	0.0082
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0066	0.0634
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0056	0.069	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.068	0.1413
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0066	0.0634
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0056	0.069	0.1506
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0066	0.0095
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.068	0.068
Echinococcus multilocularis	neuroligin	0.0056	0.069	0.1506
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.006	0.0082
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0066	0.0634
Loa Loa (eye worm)	hypothetical protein	0.001	0.0066	0.0066
Brugia malayi	Carboxylesterase family protein	0.0056	0.069	0.069
Onchocerca volvulus		0.0056	0.069	1
Entamoeba histolytica	P-glycoprotein-2	0.001	0.0066	0.5
Loa Loa (eye worm)	carboxylesterase	0.0056	0.069	0.069
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0066	0.0634
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0066	0.0095
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.068	0.1484
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0066	0.0095
Loa Loa (eye worm)	Smad1	0.001	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4449	0.4449
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0066	0.0634
Brugia malayi	ABC transporter family protein	0.001	0.0066	0.0066
Schistosoma mansoni	gliotactin	0.0056	0.069	0.1436
Entamoeba histolytica	P-glycoprotein-1	0.001	0.0066	0.5
Trichomonas vaginalis	abcb9, putative	0.001	0.0066	0.0634
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0066	0.0634
Schistosoma mansoni	multidrug resistance protein	0.001	0.0066	0.0013
Echinococcus granulosus	carboxylesterase 5A	0.0331	0.4449	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.069	0.069
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0066	0.0095
Echinococcus granulosus	Smad4	0.001	0.006	0.0082
Schistosoma mansoni	smdr2	0.001	0.0066	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0377	0.5075	0.5075
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0066	0.0634
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.068	0.068
Trichomonas vaginalis	abcb9, putative	0.001	0.0066	0.0634
Schistosoma mansoni	multidrug resistance protein	0.001	0.0066	0.0013
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0056	0.069	0.1506
Echinococcus multilocularis	ATP binding cassette sub family B	0.001	0.0064	0.0092
Echinococcus granulosus	para nitrobenzyl esterase	0.0056	0.069	0.1506
Echinococcus granulosus	acetylcholinesterase	0.0331	0.4449	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1894	0.1894
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0066	0.0634
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.068	0.1484
Echinococcus multilocularis	Smad4	0.001	0.006	0.0082
Loa Loa (eye worm)	carboxylesterase	0.0056	0.069	0.069
Trichomonas vaginalis	ABC transporter, putative	0.001	0.0066	0.0634
Plasmodium falciparum	multidrug resistance protein 1	0.001	0.0066	0.5
Echinococcus granulosus	acetylcholinesterase	0.0331	0.4449	1
Echinococcus granulosus	BC026374 protein S09 family	0.0056	0.069	0.1506
Loa Loa (eye worm)	hypothetical protein	0.0056	0.069	0.069
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0066	0.0634
Loa Loa (eye worm)	hypothetical protein	0.0056	0.069	0.069
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0056	0.069	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0066	0.0634
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0066	0.0095
Trichomonas vaginalis	taga, putative	0.001	0.0066	0.0634
Echinococcus granulosus	multidrug resistance protein 1	0.001	0.0066	0.0095
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.068	0.1484
Brugia malayi	Carboxylesterase family protein	0.0331	0.4449	0.4449
Echinococcus multilocularis	smad	0.001	0.006	0.0082
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.001	0.0064	0.0092
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0066	0.0634
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0066	0.0095
Mycobacterium ulcerans	carboxylesterase, LipT	0.0056	0.069	0.5
Brugia malayi	MH1 domain containing protein	0.001	0.006	0.006
Echinococcus multilocularis	multidrug resistance protein 1	0.001	0.0066	0.0095
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0066	0.0095
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.001	0.0066	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0066	0.0634
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0066	0.0634
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.001	0.0066	0.0066
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.068	0.1413
Echinococcus granulosus	neuroligin	0.0056	0.069	0.1506
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0331	0.4449	1
Brugia malayi	MH2 domain containing protein	0.0144	0.1894	0.1894
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.001	0.0066	0.0634
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.006	0.0082
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.001	0.0066	0.0634
Brugia malayi	MH1 domain containing protein	0.001	0.006	0.006
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0056	0.069	0.1436
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.001	0.0066	0.0634
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.001	0.0066	0.5
Schistosoma mansoni	BC026374 protein (S09 family)	0.0056	0.069	0.1436
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4449	0.4449
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.001	0.0066	0.0095
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0056	0.069	0.1436
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0056	0.069	1
Schistosoma mansoni	multidrug resistance protein	0.001	0.0066	0.0013
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.001	0.0066	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0331	0.4449	0.4449
Brugia malayi	MH2 domain containing protein	0.001	0.006	0.006
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.001	0.0066	0.0095
Loa Loa (eye worm)	hypothetical protein	0.0056	0.069	0.069
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.001	0.0066	0.0634
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.006	0.0082
Onchocerca volvulus		0.0056	0.069	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.068	0.1484

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.7783 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)	14.1254 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)	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 (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

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: CHEMBL1706184

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 1517076