TDR Targets

Basic information

Technical information

TDR Targets ID: 417721
Name: N-(2,6-diphenylpyrimidin-4-yl)-3,3-dimethylbu tanamide
MW: 345.438 | Formula: C22H23N3O
H donors: 1 H acceptors: 3 LogP: 4.7 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CC(C)(C)C)Nc1cc(nc(n1)c1ccccc1)c1ccccc1
InChi: 1S/C22H23N3O/c1-22(2,3)15-20(26)24-19-14-18(16-10-6-4-7-11-16)23-21(25-19)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,23,24,25,26)
InChiKey: HRLXAMBTUIRRBL-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

N-(2,6-diphenylpyrimidin-4-yl)-3,3-dimethyl-butanamide
N-(2,6-diphenyl-4-pyrimidinyl)-3,3-dimethylbutanamide
N-(2,6-diphenylpyrimidin-4-yl)-3,3-dimethyl-butyramide
N-[2,6-di(phenyl)pyrimidin-4-yl]-3,3-dimethylbutanamide
N-[2,6-di(phenyl)pyrimidin-4-yl]-3,3-dimethyl-butanamide
N-[2,6-di(phenyl)-4-pyrimidinyl]-3,3-dimethylbutanamide
N-[2,6-di(phenyl)pyrimidin-4-yl]-3,3-dimethyl-butyramide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Giardia lamblia	G2/mitotic-specific cyclin B	0.0287	0.0304	0.0718
Loa Loa (eye worm)	AUR protein kinase	0.0377	0.0521	0.0376
Plasmodium falciparum	plasmepsin III	0.028	0.0286	0.0675
Trypanosoma brucei	cdc2-related kinase 1	0.1291	0.2734	0.6176
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0612	0.1091	0.167
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.1291	0.2734	0.3918
Plasmodium vivax	plasmepsin IV, putative	0.0641	0.1161	0.2214
Echinococcus granulosus	cyclin dependent kinase 1	0.1291	0.2734	0.4184
Loa Loa (eye worm)	AUR protein kinase	0.0377	0.0521	0.0376
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.1912	0.4238	1
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.1912	0.4238	0.6486
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0377	0.0521	0.0594
Plasmodium vivax	protein kinase Crk2	0.1291	0.2734	0.6194
Onchocerca volvulus		0.028	0.0286	0.0438
Brugia malayi	Eukaryotic aspartyl protease family protein	0.028	0.0286	0.0451
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0518	0.0862	0.1844
Plasmodium falciparum	plasmepsin V	0.028	0.0286	0.0675
Plasmodium falciparum	plasmepsin I	0.0641	0.1161	0.274
Leishmania major	protein kinase, putative	0.0377	0.0521	0.055
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.1291	0.2734	0.6176
Plasmodium vivax	aspartyl proteinase, putative	0.0641	0.1161	0.2214
Trichomonas vaginalis	cyclins, putative	0.0287	0.0304	0.0718
Trichomonas vaginalis	cyclins, putative	0.0287	0.0304	0.0718
Echinococcus granulosus	cyclin B	0.0287	0.0304	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0641	0.1161	0.1401
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0641	0.1161	0.274
Echinococcus multilocularis	cyclin B	0.0287	0.0304	0.0466
Loa Loa (eye worm)	AUR protein kinase	0.0377	0.0521	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0518	0.0862	0.0922
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.1291	0.2734	0.6176
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.028	0.0286	0.0286
Entamoeba histolytica	cell division protein kinase 2, putative	0.1291	0.2734	0.6451
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0377	0.0521	0.1229
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0287	0.0304	0.0496
Giardia lamblia	Kinase, CMGC GSK	0.1912	0.4238	1
Loa Loa (eye worm)	hypothetical protein	0.137	0.2924	0.4222
Brugia malayi	serine/threonine protein kinase 6	0.0377	0.0521	0.1019
Brugia malayi	Protein kinase domain containing protein	0.1291	0.2734	0.6366
Onchocerca volvulus		0.028	0.0286	0.0438
Plasmodium falciparum	plasmepsin IV	0.0641	0.1161	0.274
Loa Loa (eye worm)	hypothetical protein	0.0589	0.1034	0.1198
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.1912	0.4238	0.6325
Trichomonas vaginalis	AGC family protein kinase	0.0377	0.0521	0.1229
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0612	0.1091	0.167
Trypanosoma cruzi	cdc2-related kinase 3	0.1291	0.2734	0.6176
Echinococcus multilocularis	cyclin dependent kinase 1	0.1291	0.2734	0.4184
Entamoeba histolytica	protein kinase, putative	0.0377	0.0521	0.1229
Trichomonas vaginalis	AGC family protein kinase	0.0377	0.0521	0.1229
Loa Loa (eye worm)	hypothetical protein	0.0287	0.0304	0.0029
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.1912	0.4238	0.6486
Trichomonas vaginalis	AGC family protein kinase	0.0377	0.0521	0.1229
Plasmodium vivax	glycogen synthase kinase 3, putative	0.1912	0.4238	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0641	0.1161	0.1401
Echinococcus multilocularis	cyclin dependent kinase	0.1291	0.2734	0.4184
Plasmodium falciparum	plasmepsin IX	0.028	0.0286	0.0675
Schistosoma mansoni	protein kinase	0.0377	0.0521	0.0521
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.028	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0287	0.0304	0.0029
Trichomonas vaginalis	AGC family protein kinase	0.0377	0.0521	0.1229
Echinococcus multilocularis	cyclin dependent kinase 5	0.1291	0.2734	0.4184
Plasmodium falciparum	plasmepsin VII	0.028	0.0286	0.0675
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.028	0.0286	0.0286
Plasmodium falciparum	plasmepsin X	0.028	0.0286	0.0675
Schistosoma mansoni	cathepsin D (A01 family)	0.1564	0.3394	0.3394
Toxoplasma gondii	aspartyl protease ASP1	0.0641	0.1161	0.2214
Brugia malayi	PAS domain containing protein	0.0274	0.0271	0.0416
Brugia malayi	cell division control protein 2 homolog	0.1291	0.2734	0.6366
Schistosoma mansoni	cyclin B3	0.0612	0.1091	0.1091
Echinococcus granulosus	aurora kinase A	0.0377	0.0521	0.0797
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.028	0.0286	0.0286
Entamoeba histolytica	protein kinase , putative	0.0377	0.0521	0.1229
Brugia malayi	intracellular kinase	0.1912	0.4238	1
Trichomonas vaginalis	cyclin B, putative	0.0287	0.0304	0.0718
Trypanosoma cruzi	aurora B kinase, putative	0.0377	0.0521	0.055
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.1912	0.4238	0.6325
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0287	0.0304	0.0496
Brugia malayi	serine/threonine-protein kinase 6	0.0377	0.0521	0.1019
Trypanosoma brucei	cdc2-related kinase 3	0.1291	0.2734	0.6176
Mycobacterium ulcerans	putative regulatory protein	0.0203	0.0099	0.5
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0612	0.1091	0.2397
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0377	0.0521	0.1229
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0377	0.0521	0.1229
Entamoeba histolytica	cyclin, putative	0.0287	0.0304	0.0718
Trypanosoma brucei	protein kinase, putative	0.1912	0.4238	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.1291	0.2734	0.6451
Brugia malayi	aspartic protease BmAsp-1, identical	0.028	0.0286	0.0451
Brugia malayi	aspartic protease BmAsp-2, identical	0.028	0.0286	0.0451
Toxoplasma gondii	aurora kinase	0.0377	0.0521	0.0594
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.1912	0.4238	1
Schistosoma mansoni	cathepsin D (A01 family)	0.1564	0.3394	0.3394
Trichomonas vaginalis	cyclin A, putative	0.0287	0.0304	0.0718
Entamoeba histolytica	protein kinase domain containing protein	0.1912	0.4238	1
Echinococcus multilocularis	transfer RNA-Lys	0.0203	0.0099	0.0152
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.028	0.0286	0.0286
Loa Loa (eye worm)	hypothetical protein	0.052	0.0868	0.0931
Echinococcus multilocularis	protein kinase shaggy	0.1912	0.4238	0.6486
Trypanosoma cruzi	cdc2-related kinase 1	0.1291	0.2734	0.6176
Plasmodium falciparum	plasmepsin II	0.0641	0.1161	0.274
Schistosoma mansoni	cyclin B	0.0287	0.0304	0.0304
Loa Loa (eye worm)	hypothetical protein	0.137	0.2924	0.4222
Echinococcus granulosus	aryl hydrocarbon receptor	0.0591	0.104	0.1592
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.1291	0.2734	0.3918
Brugia malayi	hypothetical protein	0.028	0.0286	0.0451
Plasmodium falciparum	protein kinase 5	0.1291	0.2734	0.6451
Loa Loa (eye worm)	hypothetical protein	0.2861	0.6534	1
Giardia lamblia	Kinase, CMGC CDK	0.1291	0.2734	0.6451
Onchocerca volvulus		0.0589	0.1034	0.2249
Plasmodium falciparum	glycogen synthase kinase 3	0.1912	0.4238	1
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0591	0.104	0.1592
Schistosoma mansoni	serine/threonine protein kinase	0.1291	0.2734	0.2734
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.1912	0.4238	0.4238
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.1291	0.2734	0.4184
Echinococcus multilocularis	aurora kinase A	0.0377	0.0521	0.0797
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.1291	0.2734	0.3918
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.1912	0.4238	1
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0377	0.0521	0.0797
Giardia lamblia	Aurora kinase	0.0377	0.0521	0.1229
Onchocerca volvulus		0.0287	0.0304	0.0483
Onchocerca volvulus		0.1912	0.4238	1
Schistosoma mansoni	single-minded	0.0274	0.0271	0.0271
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.1291	0.2734	0.6194
Echinococcus granulosus	single minded 2	0.0203	0.0099	0.0152
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.2861	0.6534	1
Trichomonas vaginalis	CMGC family protein kinase	0.1912	0.4238	1
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.2861	0.6534	1
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.028	0.0286	0.0286
Entamoeba histolytica	protein kinase domain containing protein	0.0377	0.0521	0.1229
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0377	0.0521	0.1229
Trypanosoma brucei	aurora B kinase	0.0377	0.0521	0.055
Giardia lamblia	Kinase, CMGC CDK	0.1291	0.2734	0.6451
Schistosoma mansoni	serine/threonine protein kinase	0.0377	0.0521	0.0521
Brugia malayi	hypothetical protein	0.028	0.0286	0.0451
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0641	0.1161	0.1777
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0641	0.1161	0.2214
Trichomonas vaginalis	cyclin B, putative	0.0287	0.0304	0.0718
Echinococcus multilocularis	cyclin dependent kinase 1	0.1291	0.2734	0.4184
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0641	0.1161	0.1777
Brugia malayi	serine/threonine kinase 12	0.0377	0.0521	0.1019
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0377	0.0521	0.0797
Loa Loa (eye worm)	cyclin domain-containing protein	0.0612	0.1091	0.1289
Entamoeba histolytica	protein kinase, putative	0.0377	0.0521	0.1229
Brugia malayi	hypothetical protein	0.137	0.2924	0.6825
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.028	0.0286	0.0286
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.2861	0.6534	0.6534
Trypanosoma cruzi	cdc2-related kinase 3	0.1291	0.2734	0.6176
Plasmodium falciparum	plasmepsin VIII, putative	0.028	0.0286	0.0675
Schistosoma mansoni	serine/threonine protein kinase	0.1291	0.2734	0.2734
Giardia lamblia	Kinase, CMGC GSK	0.1912	0.4238	1
Entamoeba histolytica	protein kinase, putative	0.1912	0.4238	1
Trichomonas vaginalis	CMGC family protein kinase	0.1291	0.2734	0.6451
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0641	0.1161	0.1161
Loa Loa (eye worm)	hypothetical protein	0.1257	0.265	0.3784
Echinococcus granulosus	cyclin dependent kinase 5	0.1291	0.2734	0.4184
Trichomonas vaginalis	cyclins, putative	0.0165	0.0007	0.0017
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.028	0.0286	0.0286
Entamoeba histolytica	protein kinase domain containing protein	0.1912	0.4238	1
Echinococcus granulosus	cyclin dependent kinase	0.1291	0.2734	0.4184
Plasmodium falciparum	plasmepsin VI	0.0641	0.1161	0.274
Echinococcus granulosus	protein kinase shaggy	0.1912	0.4238	0.6486
Schistosoma mansoni	aryl hydrocarbon receptor	0.0794	0.1531	0.1531
Trichomonas vaginalis	cyclins, putative	0.0287	0.0304	0.0718
Trypanosoma cruzi	cdc2-related kinase 1	0.1291	0.2734	0.6176
Trichomonas vaginalis	CMGC family protein kinase	0.1291	0.2734	0.6451
Trichomonas vaginalis	CMGC family protein kinase	0.1291	0.2734	0.6451
Trichomonas vaginalis	CMGC family protein kinase	0.1912	0.4238	1
Trichomonas vaginalis	cyclins, putative	0.0287	0.0304	0.0718
Trichomonas vaginalis	cyclin B, putative	0.0287	0.0304	0.0718
Trichomonas vaginalis	cyclin B, putative	0.0287	0.0304	0.0718
Brugia malayi	Pepsin A precursor	0.028	0.0286	0.0451

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 4 %	Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cells at 1 uM	ChEMBL.	15588088
Activity (binding)	= 4 %	Displacement of [3H]MRS1754 from human adenosine A2B receptor expressed in CHO cells at 1 uM	ChEMBL.	15588088
Activity (binding)	= 32 %	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells at 1 uM	ChEMBL.	15588088
Activity (binding)	= 32 %	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells at 1 uM	ChEMBL.	15588088
Activity (binding)	= 39 %	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells at 1 uM	ChEMBL.	15588088
Activity (binding)	= 39 %	Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells at 1 uM	ChEMBL.	15588088
Inhibition (binding)	= 4 %	Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells at 1 uM by liquid scintillation counting	ChEMBL.	21186795
Inhibition (binding)	= 32 %	Displacement of [3H]ZM2413853 from human adenosine A2A receptor expressed in human HeLa cells at 1 uM by liquid scintillation counting	ChEMBL.	21186795
Inhibition (binding)	= 39 %	Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells at 1 uM by liquid scintillation counting	ChEMBL.	21186795
Ki (binding)	= 8.75 nM	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	15588088
Ki (binding)	= 8.75 nM	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by liquid scintillation counting	ChEMBL.	21186795

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: CHEMBL222504
PubChem: 11462102

Bibliographic References

2 literature references were 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 417721