TDR Targets

Basic information

Technical information

TDR Targets ID: 165722
Name: 1-(dimethylamino)-3-[4-[[6-[2-fluoro-5-(trifl uoromethyl)anilino]pyrimidin-4-yl]amino]pheno xy]propan-2-ol
MW: 465.444 | Formula: C22H23F4N5O2
H donors: 3 H acceptors: 3 LogP: 4.33 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CN(CC(COc1ccc(cc1)Nc1ncnc(c1)Nc1cc(ccc1F)C(F)(F)F)O)C
InChi: 1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)
InChiKey: OSCWQKTUILTARV-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

1-(dimethylamino)-3-[4-[[6-[2-fluoro-5-(trifluoromethyl)anilino]-4-pyrimidinyl]amino]phenoxy]-2-propanol
1-(dimethylamino)-3-[4-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenoxy]propan-2-ol
1-dimethylamino-3-[4-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]phenoxy]propan-2-ol
1-dimethylamino-3-[4-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]-4-pyrimidinyl]amino]phenoxy]propan-2-ol
4,6-bis anilino pyrimidine deriv. 12

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cyclin-dependent kinase 4	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
Trypanosoma brucei	mitogen-activated protein kinase 5	cyclin-dependent kinase 4	303 aa	312 aa	29.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0207	0.5
Echinococcus granulosus	smad	0.0009	0.0348	0.0178
Echinococcus multilocularis	cpg binding protein	0.0035	0.2276	0.4131
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.3968	0.3948
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.1011	0.0981
Schistosoma mansoni	hypothetical protein	0.004	0.2599	0.5058
Plasmodium vivax	ataxin-2 like protein, putative	0.0029	0.1829	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.5138	1
Trichomonas vaginalis	helicase, putative	0.0008	0.0207	0.5
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0348	0.0678
Schistosoma mansoni	cpg binding protein	0.0033	0.2134	0.4154
Echinococcus multilocularis	smad	0.0009	0.0348	0.0178
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0404	0.0372
Loa Loa (eye worm)	transcription factor SMAD2	0.0138	1	1
Schistosoma mansoni	cpg binding protein	0.0035	0.2276	0.443
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.4928	0.959
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.1829	0.5
Echinococcus granulosus	cpg binding protein	0.0035	0.2276	0.4131
Onchocerca volvulus		0.0033	0.2134	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	0.5138	0.5122
Brugia malayi	hypothetical protein	0.0019	0.1054	0.1025
Schistosoma mansoni	smad	0.0009	0.0348	0.0678
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.1011	0.1537
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0348	0.0178
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.3968	0.3948
Schistosoma mansoni	hypothetical protein	0.0018	0.1011	0.1968
Loa Loa (eye worm)	hypothetical protein	0.0058	0.3968	0.3948
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Schistosoma mansoni	hypothetical protein	0.0013	0.0623	0.1213
Leishmania major	hypothetical protein, conserved	0.0029	0.1829	0.5
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.1011	0.0981
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0414	0.0311
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0262	0.0509
Echinococcus multilocularis	tar DNA binding protein	0.0073	0.5138	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.5138	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0207	0.5
Trypanosoma brucei	PAB1-binding protein , putative	0.0029	0.1829	0.5
Echinococcus multilocularis	GPCR, family 2	0.0018	0.1011	0.1537
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0073	0.5138	0.5122
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.1011	0.0981
Loa Loa (eye worm)	MH2 domain-containing protein	0.0138	1	1
Brugia malayi	TAR-binding protein	0.0073	0.5138	0.5122
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.2134	0.2108
Brugia malayi	RNA binding protein	0.0073	0.5138	0.5122
Plasmodium falciparum	ataxin-2 like protein, putative	0.0029	0.1829	0.5
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0414	0.0382
Echinococcus granulosus	Smad4	0.0009	0.0348	0.0178
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.1011	0.1537
Schistosoma mansoni	hypothetical protein	0.0018	0.1011	0.1968
Echinococcus granulosus	GPCR family 2	0.0018	0.1011	0.1537
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0414	0.0311
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.2599	0.2575
Loa Loa (eye worm)	RNA binding protein	0.0073	0.5138	0.5122
Schistosoma mansoni	hypothetical protein	0.0018	0.1011	0.1968
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0348	0.0678
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.2276	0.443
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0207	0.5
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0348	0.0678
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0348	0.0316
Schistosoma mansoni	hypothetical protein	0.0018	0.1011	0.1968
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.1829	0.5
Schistosoma mansoni	Smad4	0.0009	0.0348	0.0678
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.5138	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0348	0.0316
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0348	0.0178
Loa Loa (eye worm)	hypothetical protein	0.0018	0.1011	0.0981
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.4363	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.5138	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.1011	0.1537
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0348	0.0178
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.1011	0.1537
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0623	0.0742
Brugia malayi	Smad1	0.0009	0.0348	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1829	0.1802
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0207	0.5
Brugia malayi	hypothetical protein	0.0029	0.1829	0.1802
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.5138	1
Loa Loa (eye worm)	Smad1	0.0009	0.0348	0.0316
Brugia malayi	MH2 domain containing protein	0.0009	0.0348	0.0316
Brugia malayi	CXXC zinc finger family protein	0.0033	0.2134	0.2108
Loa Loa (eye worm)	hypothetical protein	0.004	0.2599	0.2575
Echinococcus multilocularis	Smad4	0.0009	0.0348	0.0178
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0348	0.0178
Trypanosoma cruzi	PAB1-binding protein , putative	0.0029	0.1829	0.5
Brugia malayi	MH1 domain containing protein	0.0009	0.0348	0.0316
Echinococcus granulosus	tar DNA binding protein	0.0073	0.5138	1
Brugia malayi	MH2 domain containing protein	0.0009	0.0348	0.0316
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0623	0.0742
Loa Loa (eye worm)	TAR-binding protein	0.0073	0.5138	0.5122
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.3968	0.3948
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0348	0.0678
Brugia malayi	MH1 domain containing protein	0.0009	0.0348	0.0316

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6 uM	Inhibitory concentration against cyclin-dependent kinase 4	ChEMBL.	12941312
IC50 (binding)	= 6 uM	In vitro inhihbition of Cyclin-dependent kinase 4 was determined.	ChEMBL.	12941311
IC50 (binding)	= 6 uM	Inhibitory concentration against cyclin-dependent kinase 4	ChEMBL.	12941312
IC50 (binding)	= 6 uM	In vitro inhihbition of Cyclin-dependent kinase 4 was determined.	ChEMBL.	12941311
IC50 (binding)	= 35 uM	Inhibitory concentration against cyclin-dependent kinase 2	ChEMBL.	12941312
IC50 (binding)	= 35 uM	In vitro inhibibition of Cyclin-dependent kinase 2 was determined.	ChEMBL.	12941311
IC50 (binding)	= 35 uM	Inhibitory concentration against cyclin-dependent kinase 2	ChEMBL.	12941312
IC50 (binding)	= 35 uM	In vitro inhibibition of Cyclin-dependent kinase 2 was determined.	ChEMBL.	12941311

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: CHEMBL101557
PubChem: 4469813

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 165722