TDR Targets

Basic information

Technical information

TDR Targets ID: 165760
Name: 1-[4-[[4-(4-chloroanilino)pyrimidin-2-yl]amin o]phenoxy]-3-(dimethylamino)propan-2-ol
MW: 413.901 | Formula: C21H24ClN5O2
H donors: 3 H acceptors: 3 LogP: 3.97 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CN(CC(COc1ccc(cc1)Nc1nccc(n1)Nc1ccc(cc1)Cl)O)C
InChi: 1S/C21H24ClN5O2/c1-27(2)13-18(28)14-29-19-9-7-17(8-10-19)25-21-23-12-11-20(26-21)24-16-5-3-15(22)4-6-16/h3-12,18,28H,13-14H2,1-2H3,(H2,23,24,25,26)
InChiKey: NSBUFSWCDJEGDQ-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-[4-[[4-(4-chloroanilino)-2-pyrimidinyl]amino]phenoxy]-3-(dimethylamino)-2-propanol
1-[4-[[4-[(4-chlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
1-[4-[[4-[(4-chlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylaminopropan-2-ol
1-[4-[[4-[(4-chlorophenyl)amino]pyrimidin-2-yl]amino]phenoxy]-3-dimethylamino-propan-2-ol
1-[4-[[4-[(4-chlorophenyl)amino]-2-pyrimidinyl]amino]phenoxy]-3-dimethylaminopropan-2-ol
2,4-bis anilino pyrimidine deriv. 8

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cyclin-dependent kinase 3	Starlite/ChEMBL	References
Homo sapiens	cyclin-dependent kinase 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei gambiense	cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Giardia lamblia	Kinase, CMGC CDK	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 3	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Babesia bovis	cell division control protein 2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma congolense	cdc2-related kinase 3, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Cryptosporidium hominis	cdc2-like protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium vivax	protein kinase Crk2	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania donovani	cdc2-related kinase 3, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei gambiense	cell division related protein kinase 2, putative,CDC2-related protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Neospora caninum	CMGC kinase, CDK family TgPK2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium falciparum	protein kinase 5	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania mexicana	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Cryptosporidium parvum	Cdc2-like CDK2/CDC28 like protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Entamoeba histolytica	cell division protein kinase 2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei	cdc2-related kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma japonicum	ko:K02087 cyclin-dependent kinase 1, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	cyclin dependent kinase 5	Get druggable targets OG5_126712	All targets in OG5_126712
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium berghei	cdc2-related kinase 2	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania donovani	cell division protein kinase 2	Get druggable targets OG5_126712	All targets in OG5_126712
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania infantum	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania mexicana	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Giardia lamblia	Kinase, CMGC CDK	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase 1	Get druggable targets OG5_126712	All targets in OG5_126712
Brugia malayi	cell division control protein 2 homolog	Get druggable targets OG5_126712	All targets in OG5_126712
Candida albicans	Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma brucei	cdc2-related kinase 3	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium yoelii	cdc2-related kinase 2	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus granulosus	cyclin dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania major	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Schistosoma japonicum	ko:K02090 cyclin-dependent kinase 5, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Candida albicans	Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Echinococcus multilocularis	cyclin dependent kinase 5	Get druggable targets OG5_126712	All targets in OG5_126712
Plasmodium knowlesi	Cell division control protein 2 homolog	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma cruzi	cdc2-related kinase 3	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania infantum	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Entamoeba histolytica	cell division protein kinase 2, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Theileria parva	cell division control protein 2 related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania braziliensis	cell division protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trichomonas vaginalis	CMGC family protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Trypanosoma congolense	cdc2-related kinase 1, putative	Get druggable targets OG5_126712	All targets in OG5_126712
Leishmania braziliensis	cell division related protein kinase 2,cdc2-related kinase	Get druggable targets OG5_126712	All targets in OG5_126712
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	Get druggable targets OG5_126712	All targets in OG5_126712

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 %
Trypanosoma brucei	mitogen-activated protein kinase 5	cyclin-dependent kinase 3	305 aa	303 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Giardia lamblia	Deoxynucleoside kinase	0.044	0.7791	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.0837	0.0837
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0374	0.0878
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.022	0.2304
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0053	0.0035	0.027
Loa Loa (eye worm)	RNA binding protein	0.0062	0.022	0.2512
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.022	0.2512
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.0837	0.0806
Trichomonas vaginalis	thymidine kinase, putative	0.0246	0.3899	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.0837	0.0806
Brugia malayi	Deoxynucleoside kinase family protein	0.007	0.0374	0.4227
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1661	0.1661
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.007	0.0374	0.0878
Echinococcus granulosus	NADH ubiquinone oxidoreductase 42 kDa subunit	0.007	0.0374	0.0341
Schistosoma mansoni	thyroid hormone receptor	0.0134	0.1661	0.1661
Entamoeba histolytica	hypothetical protein	0.007	0.0374	0.0878
Entamoeba histolytica	hypothetical protein	0.007	0.0374	0.0878
Echinococcus multilocularis	thymidine kinase	0.0551	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.022	0.022
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0093	0.0837	1
Giardia lamblia	Hypothetical protein	0.007	0.0374	0.0438
Schistosoma mansoni	thymidine kinase	0.0551	1	1
Echinococcus multilocularis	NADH ubiquinone oxidoreductase 42 kDa subunit	0.007	0.0374	0.0341
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.022	0.022
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0551	1	1
Leishmania major	thymidine kinase, putative	0.0246	0.3899	1
Plasmodium vivax	protein kinase Crk2	0.0053	0.0035	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0093	0.0837	1
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.007	0.0374	0.0878
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0374	0.0878
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0374	0.0878
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.0035	0.0035
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.0837	0.0837
Trypanosoma cruzi	thymidine kinase, putative	0.0246	0.3899	1
Giardia lamblia	Deoxyguanosine kinase/deoxyadenosine kinase subunit, putative	0.007	0.0374	0.0438
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.007	0.0374	0.0878
Entamoeba histolytica	hypothetical protein	0.007	0.0374	0.0878
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.022	0.022
Schistosoma mansoni	hypothetical protein	0.0124	0.1462	0.1462
Entamoeba histolytica	hypothetical protein	0.007	0.0374	0.0878
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0374	0.0878
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0053	0.0035	0.027
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.022	0.0186
Echinococcus multilocularis	thymidine kinase	0.0551	1	1
Entamoeba histolytica	hypothetical protein	0.007	0.0374	0.0878
Echinococcus multilocularis	transfer RNA-Ile	0.0551	1	1
Entamoeba histolytica	hypothetical protein	0.007	0.0374	0.0878
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0053	0.0035	0.027
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.022	0.022
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.022	0.2512
Trypanosoma cruzi	thymidine kinase, putative	0.0246	0.3899	1
Entamoeba histolytica	hypothetical protein	0.007	0.0374	0.0878
Giardia lamblia	Hypothetical protein	0.007	0.0374	0.0438
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0053	0.0035	0.5
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0124	0.1462	0.1432
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0124	0.1462	0.1432
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0093	0.0837	0.0837
Brugia malayi	TAR-binding protein	0.0062	0.022	0.2304
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.022	0.022
Giardia lamblia	Thymidine kinase	0.0246	0.3899	0.4982
Echinococcus granulosus	tar DNA binding protein	0.0062	0.022	0.0186
Entamoeba histolytica	thymidine kinase, putative	0.0246	0.3899	1
Schistosoma mansoni	serine/threonine protein kinase	0.0053	0.0035	0.0035
Trichomonas vaginalis	conserved hypothetical protein	0.007	0.0374	0.0878
Entamoeba histolytica	deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein	0.007	0.0374	0.0878
Brugia malayi	RNA binding protein	0.0062	0.022	0.2304
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0134	0.1661	0.1632
Trypanosoma brucei	thymidine kinase	0.0246	0.3899	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0093	0.0837	0.0806
Echinococcus granulosus	thymidine kinase	0.0551	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0093	0.0837	0.0806
Plasmodium falciparum	protein kinase 5	0.0053	0.0035	0.5
Entamoeba histolytica	hypothetical protein	0.007	0.0374	0.0878
Entamoeba histolytica	hypothetical protein	0.007	0.0374	0.0878
Loa Loa (eye worm)	deoxynucleoside kinase	0.007	0.0374	0.4383
Trichomonas vaginalis	thymidine kinase, putative	0.0246	0.3899	1
Schistosoma mansoni	NADH-ubiquinone oxidoreductase	0.007	0.0374	0.0374
Trichomonas vaginalis	thymidine kinase, putative	0.0246	0.3899	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1 uM	Inhibitory concentration against cyclin-dependent kinase 4	ChEMBL.	12941312
IC50 (binding)	= 1 uM	Inhibitory concentration against cyclin-dependent kinase 4	ChEMBL.	12941312
IC50 (binding)	= 18 uM	Inhibitory concentration against cyclin-dependent kinase 2	ChEMBL.	12941312
IC50 (binding)	= 18 uM	Inhibitory concentration against cyclin-dependent kinase 2	ChEMBL.	12941312

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: CHEMBL430854
PubChem: 6538992

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 165760