TDR Targets

Basic information

Technical information

TDR Targets ID: 602204
Name: 3-(4-methoxyphenyl)-1-[4-[(4-methyl-6-pyrroli din-1-ylpyrimidin-2-yl)amino]phenyl]urea
MW: 418.492 | Formula: C23H26N6O2
H donors: 3 H acceptors: 3 LogP: 3.96 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)NC(=O)Nc1ccc(cc1)Nc1nc(C)cc(n1)N1CCCC1
InChi: 1S/C23H26N6O2/c1-16-15-21(29-13-3-4-14-29)28-22(24-16)25-17-5-7-18(8-6-17)26-23(30)27-19-9-11-20(31-2)12-10-19/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,25,28)(H2,26,27,30)
InChiKey: HAIGUYARFWIUMI-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

3-(4-methoxyphenyl)-1-[4-[(4-methyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)amino]phenyl]urea
3-(4-methoxyphenyl)-1-[4-[(4-methyl-6-1-pyrrolidinyl-2-pyrimidinyl)amino]phenyl]urea

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	protein kinase c epsilon type	0.0026	0.0039	0.0039
Loa Loa (eye worm)	serotonin transporter b	0.0165	0.5801	0.5784
Echinococcus multilocularis	glycoprotein Antigen 5	0.0105	0.3308	0.3308
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3308	0.3282
Schistosoma mansoni	sodium/chloride dependent transporter	0.0028	0.0142	0.0142
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0028	0.0129	0.0129
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0267	1	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3308	0.3282
Loa Loa (eye worm)	trypsin family protein	0.0105	0.3308	0.3282
Schistosoma mansoni	hypothetical protein	0.0105	0.3308	0.3308
Echinococcus granulosus	protein kinase C gamma type	0.0046	0.085	0.085
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Loa Loa (eye worm)	acetylcholinesterase 1	0.0113	0.3631	0.3606
Echinococcus multilocularis	RNA directed DNA polymerase	0.003	0.0207	0.0207
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0165	0.5801	0.5784
Onchocerca volvulus		0.0105	0.3308	0.5606
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0028	0.0129	0.0129
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0165	0.5801	0.5801
Echinococcus multilocularis	acetylcholinesterase	0.0113	0.3631	0.3631
Echinococcus multilocularis	serotonin receptor	0.0267	1	1
Plasmodium falciparum	plasmepsin VI	0.0043	0.0753	1
Echinococcus multilocularis	carboxylesterase 5A	0.0113	0.3631	0.3631
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0028	0.0129	0.0129
Loa Loa (eye worm)	hypothetical protein	0.004	0.0634	0.0597
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0028	0.0129	0.0116
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0028	0.0129	0.0129
Echinococcus multilocularis	transmembrane protease serine 3	0.0105	0.3308	0.3308
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0028	0.0129	0.0129
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3308	0.3282
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0105	0.3308	0.3308
Brugia malayi	Trypsin family protein	0.0105	0.3308	0.4236
Plasmodium falciparum	plasmepsin I	0.0043	0.0753	1
Brugia malayi	hypothetical protein	0.0105	0.3308	0.4236
Echinococcus granulosus	acetylcholinesterase	0.0113	0.3631	0.3631
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0129	0.009
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0129	0.009
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0028	0.0129	0.0129
Echinococcus multilocularis	serine threonine protein kinase	0.0046	0.085	0.085
Loa Loa (eye worm)	hypothetical protein	0.0165	0.5801	0.5784
Echinococcus granulosus	acetylcholinesterase	0.0113	0.3631	0.3631
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0028	0.0129	0.5
Loa Loa (eye worm)	hypothetical protein	0.0165	0.5801	0.5784
Schistosoma mansoni	cathepsin D (A01 family)	0.0127	0.4229	0.4229
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0028	0.0129	0.0129
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Loa Loa (eye worm)	hypothetical protein	0.0213	0.7757	0.7748
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0105	0.3308	0.3308
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0105	0.3308	0.3308
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0105	0.3308	0.3308
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0129	0.009
Echinococcus multilocularis	serotonin transporter	0.0165	0.5801	0.5801
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0028	0.0129	0.0129
Toxoplasma gondii	aspartyl protease ASP1	0.0043	0.0753	1
Plasmodium falciparum	plasmepsin II	0.0043	0.0753	1
Onchocerca volvulus		0.0105	0.3308	0.5606
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0028	0.0129	0.0116
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0043	0.0753	0.0717
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0165	0.5801	0.7465
Echinococcus multilocularis	acetylcholinesterase	0.0113	0.3631	0.3631
Plasmodium falciparum	plasmepsin IV	0.0043	0.0753	1
Loa Loa (eye worm)	hypothetical protein	0.0267	1	1
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.003	0.0207	0.0207
Echinococcus granulosus	serotonin transporter	0.0165	0.5801	0.5801
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0753	0.0717
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0043	0.0753	0.0753
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3631	0.3606
Loa Loa (eye worm)	carboxylesterase	0.0113	0.3631	0.3606
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0129	0.009
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0028	0.0129	0.0129
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0028	0.0129	0.0129
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0043	0.0753	0.0753
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0043	0.0753	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3302	0.3275
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0105	0.3308	0.3308
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3302	0.3275
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0028	0.0129	0.0129
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0028	0.0129	0.0129
Echinococcus granulosus	sodium and chloride dependent glycine	0.0028	0.0129	0.0129
Schistosoma mansoni	serine/threonine protein kinase	0.0056	0.1277	0.1277
Loa Loa (eye worm)	hypothetical protein	0.0115	0.3729	0.3704
Brugia malayi	Trypsin-like protease protein 5	0.0105	0.3308	0.4236
Echinococcus granulosus	transmembrane protease serine 3	0.0105	0.3308	0.3308
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0113	0.3631	0.3631
Plasmodium vivax	plasmepsin IV, putative	0.0043	0.0753	1
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0028	0.0129	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0165	0.5801	0.5784
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0028	0.0129	0.009
Brugia malayi	Protein kinase c protein 2	0.0042	0.0686	0.0838
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0105	0.3308	0.3308
Onchocerca volvulus		0.0165	0.5801	1
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0043	0.0753	0.0753
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0213	0.7757	0.7757
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3302	0.3275
Loa Loa (eye worm)	hypothetical protein	0.0113	0.3631	0.3606
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0105	0.3308	0.3308
Loa Loa (eye worm)	hypothetical protein	0.012	0.3906	0.3882
Schistosoma mansoni	cathepsin D (A01 family)	0.0127	0.4229	0.4229
Echinococcus granulosus	protein kinase c epsilon type	0.0026	0.0039	0.0039
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0043	0.0753	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3308	0.3282
Onchocerca volvulus		0.0105	0.3308	0.5606
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0129	0.009
Schistosoma mansoni	sodium/chloride dependent transporter	0.0165	0.5801	0.5801
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0105	0.3308	0.4236
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0028	0.0129	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3308	0.3282
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0028	0.0129	0.0129
Echinococcus granulosus	enteropeptidase	0.0105	0.3308	0.3308
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0028	0.0129	0.0116
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Loa Loa (eye worm)	norepinephrine transporter	0.0165	0.5801	0.5784
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0213	0.7757	0.7748
Treponema pallidum	sodium- and chloride- dependent transporter	0.0165	0.5801	0.5
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3308	0.3282
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0028	0.0129	0.0129
Echinococcus granulosus	glycoprotein Antigen 5	0.0105	0.3308	0.3308
Brugia malayi	Trypsin family protein	0.0105	0.3308	0.4236
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0028	0.0129	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0105	0.3308	0.3282
Echinococcus multilocularis	serotonin receptor	0.0267	1	1
Brugia malayi	Trypsin family protein	0.0105	0.3308	0.4236
Brugia malayi	Carboxylesterase family protein	0.0113	0.3631	0.4654
Brugia malayi	Carboxylesterase family protein	0.0113	0.3631	0.4654
Loa Loa (eye worm)	hypothetical protein	0.003	0.0207	0.0168
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0028	0.0129	0.0129
Schistosoma mansoni	hypothetical protein	0.0105	0.3308	0.3308
Echinococcus granulosus	Mastin	0.0105	0.3308	0.3308
Mycobacterium ulcerans	hypothetical protein	0.0105	0.3308	0.5
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0129	0.009
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0056	0.1277	0.1277
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0028	0.0129	0.0116
Brugia malayi	hypothetical protein	0.0028	0.0129	0.0116
Echinococcus granulosus	Protein kinase C brain isozyme	0.0056	0.1277	0.1277
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0031	0.026	0.0221
Schistosoma mansoni	serine/threonine protein kinase	0.0056	0.1277	0.1277
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0105	0.3308	0.3308
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0105	0.3308	0.3308
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0129	0.009
Plasmodium vivax	aspartyl proteinase, putative	0.0043	0.0753	1
Onchocerca volvulus		0.0105	0.3308	0.5606
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0213	0.7757	1
Brugia malayi	Trypsin family protein	0.0105	0.3308	0.4236
Echinococcus granulosus	carboxylesterase 5A	0.0113	0.3631	0.3631
Echinococcus granulosus	RNA directed DNA polymerase	0.003	0.0207	0.0207
Schistosoma mansoni	sodium/chloride dependent transporter	0.0028	0.0129	0.0129
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0028	0.0129	0.009
Echinococcus granulosus	sodium and chloride dependent glycine	0.0028	0.0129	0.0129
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0105	0.3308	0.3308
Echinococcus multilocularis	Mastin	0.0105	0.3308	0.3308
Onchocerca volvulus		0.0105	0.3302	0.5594
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0105	0.3308	0.3308
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Schistosoma mansoni	cercarial elastase (S01 family)	0.0105	0.3308	0.3308
Echinococcus multilocularis	enteropeptidase	0.0105	0.3308	0.3308
Onchocerca volvulus		0.0105	0.3308	0.5606
Loa Loa (eye worm)	hypothetical protein	0.0267	1	1
Onchocerca volvulus		0.0105	0.3308	0.5606
Loa Loa (eye worm)	hypothetical protein	0.0189	0.6772	0.6759
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0105	0.3308	0.3308

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 1.68 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 3.69 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 4.49 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 14 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 11.76	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -2 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 14 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 100 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 101 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.87	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.13509 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL529345
Search by GSK

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 602204