TDR Targets

Basic information

Technical information

TDR Targets ID: 1053027
Name: 2-amino-N-[(2-fluorophenyl)methyl]-6-furan-2- ylpyrimidine-4-carboxamide
MW: 312.298 | Formula: C16H13FN4O2
H donors: 2 H acceptors: 3 LogP: 1.82 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Nc1nc(cc(n1)c1ccco1)C(=O)NCc1ccccc1F
InChi: 1S/C16H13FN4O2/c17-11-5-2-1-4-10(11)9-19-15(22)13-8-12(20-16(18)21-13)14-6-3-7-23-14/h1-8H,9H2,(H,19,22)(H2,18,20,21)
InChiKey: ZDZMRYFYFIQSFZ-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-amino-N-[(2-fluorophenyl)methyl]-6-(2-furyl)pyrimidine-4-carboxamide
2-amino-N-[(2-fluorophenyl)methyl]-6-(2-furyl)-4-pyrimidinecarboxamide
2-amino-N-(2-fluorobenzyl)-6-(2-furyl)pyrimidine-4-carboxamide
2-amino-N-[(2-fluorophenyl)methyl]-6-furan-2-yl-pyrimidine-4-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	adenosine A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0079	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0079	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0079	0.086	0.086
Loa Loa (eye worm)	ctsf protein	0.0079	0.086	0.0603
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0079	0.086	0.3201
Onchocerca volvulus		0.0079	0.086	0.6528
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0079	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0079	0.086	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0079	0.086	1
Onchocerca volvulus	Cathepsin F homolog	0.0079	0.086	0.6528
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0079	0.086	0.3201
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0148	0.2688	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0057	0.0274	0.0274
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0091	0.1172	0.1172
Brugia malayi	Cathepsin L-like precursor	0.0079	0.086	0.086
Onchocerca volvulus		0.0079	0.086	0.6528
Entamoeba histolytica	cysteine proteinase, putative	0.0079	0.086	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Onchocerca volvulus		0.0079	0.086	0.6528
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0079	0.086	1
Onchocerca volvulus		0.0079	0.086	0.6528
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0079	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0079	0.086	0.3201
Loa Loa (eye worm)	ShTK domain-containing protein	0.0091	0.1172	0.0924
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0079	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0424	1	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1172	0.0924
Brugia malayi	Cathepsin L-like precursor	0.0079	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0274	0.0274
Onchocerca volvulus		0.0079	0.086	0.6528
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Onchocerca volvulus	Cathepsin L homolog	0.0079	0.086	0.6528
Loa Loa (eye worm)	hypothetical protein	0.0424	1	1
Brugia malayi	Cathepsin L-like precursor	0.0079	0.086	0.086
Brugia malayi	cathepsin L-like precursor	0.0057	0.0274	0.0274
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0079	0.086	0.086
Giardia lamblia	Cathepsin B precursor	0.0148	0.2688	0.5
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0424	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0079	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0091	0.1172	0.1172
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0057	0.0274	0.0274
Onchocerca volvulus		0.0079	0.086	0.6528
Plasmodium vivax	vivapain-2	0.0079	0.086	1
Loa Loa (eye worm)	cathepsin B	0.0148	0.2688	0.2482
Echinococcus multilocularis	cathepsin L cysteine protease	0.0079	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0091	0.1172	0.1172
Onchocerca volvulus		0.0091	0.1172	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0079	0.086	0.0603
Onchocerca volvulus		0.0091	0.1172	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0079	0.086	1
Echinococcus granulosus	cathepsin b	0.0424	1	1
Echinococcus granulosus	cathepsin b	0.0424	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0079	0.086	0.086
Onchocerca volvulus		0.0079	0.086	0.6528
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0274	0.1018
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0148	0.2688	0.2688
Onchocerca volvulus		0.0091	0.1172	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0079	0.086	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0148	0.2688	1
Giardia lamblia	Cathepsin B precursor	0.0148	0.2688	0.5
Schistosoma mansoni	tyrosinase precursor	0.0091	0.1172	0.1172
Entamoeba histolytica	cysteine protease, putative	0.0079	0.086	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0079	0.086	0.0603
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Trypanosoma cruzi	cruzipain precursor, putative	0.0079	0.086	0.086
Echinococcus multilocularis	cathepsin b	0.0424	1	1
Brugia malayi	Cathepsin L-like precursor	0.0079	0.086	0.086
Brugia malayi	Common central domain of tyrosinase family protein	0.0091	0.1172	0.1172
Brugia malayi	Papain family cysteine protease containing protein	0.0079	0.086	0.086
Loa Loa (eye worm)	cysteine protease	0.0079	0.086	0.0603
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Loa Loa (eye worm)	hypothetical protein	0.0079	0.086	0.0603
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0079	0.086	0.3201
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Entamoeba histolytica	cysteine proteinase, putative	0.0057	0.0274	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0079	0.086	0.3201
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0091	0.1172	0.1172
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0057	0.0274	0.1018
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0079	0.086	0.3201
Schistosoma mansoni	cathepsin F (C01 family)	0.0079	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0148	0.2688	0.2688
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0424	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Plasmodium vivax	vivapain-2	0.0079	0.086	1
Echinococcus multilocularis	cysteine protease	0.0079	0.086	0.086
Loa Loa (eye worm)	tyrosinase 1	0.0091	0.1172	0.0924
Echinococcus multilocularis	cathepsin b	0.0424	1	1
Brugia malayi	ShTK domain containing protein	0.0091	0.1172	0.1172
Onchocerca volvulus	Cathepsin L homolog	0.0079	0.086	0.6528
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.086	0.3201
Brugia malayi	Cathepsin L-like precursor	0.0057	0.0274	0.0274
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0079	0.086	0.3201
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0057	0.0274	0.0274
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1172	0.0924
Trypanosoma cruzi	cysteine peptidase, putative	0.0079	0.086	0.086
Brugia malayi	Cathepsin L-like precursor	0.0079	0.086	0.086
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0424	1	1
Onchocerca volvulus		0.0091	0.1172	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0424	1	1
Echinococcus multilocularis	cysteine protease	0.0079	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0079	0.086	0.086
Trypanosoma cruzi	cysteine peptidase, putative	0.0079	0.086	0.086
Schistosoma mansoni	tyrosinase precursor	0.0091	0.1172	0.1172
Giardia lamblia	Cathepsin B precursor	0.0148	0.2688	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0079	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Toxoplasma gondii	cathepsin B	0.0148	0.2688	1
Echinococcus granulosus	cathepsin l1	0.0057	0.0274	0.0274
Loa Loa (eye worm)	fibroinase	0.0079	0.086	0.0603
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Echinococcus granulosus	cathepsin l1	0.0079	0.086	0.086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0079	0.086	0.3201
Loa Loa (eye worm)	ShTK domain-containing protein	0.0091	0.1172	0.0924
Echinococcus multilocularis	cathepsin L cysteine protease	0.0079	0.086	0.086
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0148	0.2688	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antagonist activity against human adenosine A2A receptor assessed as effect on agonist-induced calcium mobilization by FLIPR assay	ChEMBL.	19362836
EC50 (functional)	>= 10 uM	Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay	ChEMBL.	19362836
Ki (binding)	= 3.5 nM	Displacement of [3H]CGS21680 from human adenosine A2A receptor	ChEMBL.	19362836
Ki (binding)	= 54 nM	Displacement of [3H]CGS21680 from human adenosine A1 receptor	ChEMBL.	19362836
Ki (binding)	= 67 nM	Binding affinity to adenosine A2B receptor	ChEMBL.	19362836
Ki (binding)	= 335 nM	Binding affinity to adenosine A3 receptor	ChEMBL.	19362836
MED (functional)	= 30 mg kg-1	Reversal of haloperidol-induced locomotor movement deficit in po dosed mouse assessed as minimum effective dose administered 15 mins before haloperidol challenge	ChEMBL.	19362836

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: CHEMBL557084

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1053027