TDR Targets

Basic information

Technical information

TDR Targets ID: 330547
Name: 1-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmet hyl)anilino]pyrimidin-4-yl]amino]phenyl]urea
MW: 454.545 | Formula: C22H26N6O3S
H donors: 3 H acceptors: 5 LogP: 2.64 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)Nc1ccc(cc1)N(c1ccnc(n1)Nc1cccc(c1)CS(=O)(=O)C)C
InChi: 1S/C22H26N6O3S/c1-4-23-22(29)26-17-8-10-19(11-9-17)28(2)20-12-13-24-21(27-20)25-18-7-5-6-16(14-18)15-32(3,30)31/h5-14H,4,15H2,1-3H3,(H2,23,26,29)(H,24,25,27)
InChiKey: ZSTKAUCAPRNQSI-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-ethyl-3-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]-4-pyrimidinyl]amino]phenyl]urea
1-ethyl-3-[4-[methyl-[2-[[3-(methylsulfonylmethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]urea
1-ethyl-3-[4-[[2-[3-(mesylmethyl)anilino]pyrimidin-4-yl]-methyl-amino]phenyl]urea
3-ethyl-1-[4-[methyl-[2-[[3-(methylsulfonylmethyl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]urea
3-ethyl-1-[4-[methyl-[2-[[3-(methylsulfonylmethyl)phenyl]amino]-4-pyrimidinyl]amino]phenyl]urea
3-ethyl-1-[4-[[2-[[3-(mesylmethyl)phenyl]amino]pyrimidin-4-yl]-methyl-amino]phenyl]urea
urea deriv. 27

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	kinase insert domain receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320

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 granulosus	multidrug resistance protein 1	0.0022	0.0197	0.1302
Schistosoma mansoni	smdr2	0.0022	0.0197	0.1302
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0183	0.3066	0.3066
Entamoeba histolytica	P-glyco protein 6, putative	0.0022	0.0197	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0183	0.0183
Plasmodium vivax	ABC transporter B family member 5, putative	0.0022	0.0197	0.5
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0022	0.0197	0.5
Loa Loa (eye worm)	ABC transporter	0.0022	0.0197	0.0197
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0022	0.0197	0.5
Trichomonas vaginalis	abcb9, putative	0.0022	0.0197	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0197	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0022	0.0197	0.0197
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0096	0.1514	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0197	1
Entamoeba histolytica	hypothetical protein	0.0096	0.1514	1
Schistosoma mansoni	multidrug resistance protein	0.0096	0.1514	1
Brugia malayi	ABC transporter family protein	0.0022	0.0197	0.0643
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0096	0.1514	1
Entamoeba histolytica	P-glycoprotein-2	0.0022	0.0197	0.0104
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0197	1
Toxoplasma gondii	hypothetical protein	0.057	1	1
Brugia malayi	ABC transporter family protein	0.0022	0.0197	0.0643
Mycobacterium tuberculosis	Iron-regulated transporter IrtA	0.0022	0.0197	0.5
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0096	0.1514	1
Schistosoma mansoni	multidrug resistance protein	0.0096	0.1514	1
Plasmodium vivax	ABC transporter B family member 6, putative	0.0022	0.0197	0.5
Leishmania major	pentamidine resistance protein 1	0.0096	0.1514	1
Schistosoma mansoni	multidrug resistance protein	0.0096	0.1514	1
Plasmodium falciparum	ABC transporter B family member 5, putative	0.0022	0.0197	0.5
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0096	0.1514	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0021	0.0183	0.0598
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0022	0.0197	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0197	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1514	0.1514
Plasmodium falciparum	ABC transporter B family member 6, putative	0.0022	0.0197	0.5
Schistosoma mansoni	cell adhesion molecule	0.0015	0.0066	0.0433
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0197	1
Trichomonas vaginalis	abcb9, putative	0.0022	0.0197	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0197	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0197	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0197	0.1302
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0022	0.0197	0.5
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0022	0.0197	0.0197
Plasmodium falciparum	ABC transporter B family member 3, putative	0.0022	0.0197	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0096	0.1514	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.057	1	1
Onchocerca volvulus		0.0167	0.2781	0.9738
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0022	0.0197	0.5
Trichomonas vaginalis	abcb9, putative	0.0022	0.0197	1
Loa Loa (eye worm)	hypothetical protein	0.057	1	1
Brugia malayi	ABC transporter family protein	0.0022	0.0197	0.0643
Plasmodium vivax	ABC transporter B family member 3, putative	0.0022	0.0197	0.5
Plasmodium vivax	ABC transporter B family member 4, putative	0.0022	0.0197	0.5
Plasmodium vivax	multidrug resistance-associated protein 1, putative	0.0022	0.0197	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0096	0.1514	1
Mycobacterium tuberculosis	Probable drugs-transport transmembrane ATP-binding protein ABC transporter	0.0022	0.0197	0.5
Entamoeba histolytica	P-glycoprotein-5	0.0022	0.0197	0.0104
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0096	0.1514	1
Leishmania major	p-glycoprotein e	0.0096	0.1514	1
Loa Loa (eye worm)	hypothetical protein	0.0096	0.1514	0.1514
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0183	0.3066	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0022	0.0197	0.1302
Echinococcus granulosus	twitchin	0.0014	0.0051	0.0339
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0022	0.0197	0.5
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0022	0.0197	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0197	1
Brugia malayi	multidrug resistance protein 3	0.0022	0.0197	0.0643
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0197	0.1302
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0096	0.1514	1
Brugia malayi	ABC transporter	0.0022	0.0197	0.0643
Echinococcus multilocularis	ATP binding cassette sub family B	0.0022	0.0197	0.1302
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0096	0.1514	0.1514
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0096	0.1514	0.1344
Loa Loa (eye worm)	hypothetical protein	0.057	1	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0096	0.1514	1
Schistosoma mansoni	multidrug resistance protein	0.0096	0.1514	1
Brugia malayi	P-glycoprotein-like protein	0.0022	0.0197	0.0643
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0197	0.1302
Plasmodium vivax	multidrug resistance-associated protein 2, putative	0.0022	0.0197	0.5
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0197	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0095	0.15	0.9896
Schistosoma mansoni	multidrug resistance protein	0.0022	0.0197	0.1302
Entamoeba histolytica	multidrug resistance protein, putative	0.0096	0.1514	1
Brugia malayi	ABC transporter transmembrane region family protein	0.0096	0.1514	0.4939
Brugia malayi	hypothetical protein	0.0022	0.0197	0.0643
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0096	0.1514	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0197	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0197	1
Echinococcus multilocularis	multidrug resistance associated protein 4	0.0074	0.1116	0.737
Echinococcus multilocularis	neuroglian	0.0014	0.0051	0.0339
Echinococcus granulosus	multidrug resistance associated protein 1	0.0096	0.1514	1
Plasmodium falciparum	multidrug resistance-associated protein 1	0.0022	0.0197	0.5
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0197	0.1302
Echinococcus granulosus	ATP binding cassette sub family B	0.0021	0.0183	0.1211
Echinococcus granulosus	ATP binding cassette sub family B	0.0022	0.0197	0.1302
Echinococcus multilocularis	roundabout 2	0.0018	0.0117	0.0772
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0022	0.0197	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0197	0.0197
Schistosoma mansoni	nephrin	0.0014	0.0051	0.0339
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.0021	0.0183	0.1211
Giardia lamblia	MRP-like ABC transporter	0.0096	0.1514	1
Echinococcus granulosus	multidrug resistance protein 1	0.0022	0.0197	0.1302
Trichomonas vaginalis	taga, putative	0.0022	0.0197	1
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0096	0.1514	1
Plasmodium falciparum	multidrug resistance protein 2	0.0022	0.0197	0.5
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0022	0.0197	0.5
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0066	0.0433
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0197	0.0197
Schistosoma mansoni	multidrug resistance protein	0.0022	0.0197	0.1302
Entamoeba histolytica	ABC transporter, putative	0.0096	0.1514	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0197	0.1302
Brugia malayi	ABC transporter transmembrane region family protein	0.0022	0.0197	0.0643
Entamoeba histolytica	P-glycoprotein-1	0.0022	0.0197	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0197	0.0197
Leishmania major	ABC-thiol transporter	0.0096	0.1514	1
Plasmodium vivax	multidrug resistance protein 2, putative	0.0022	0.0197	0.5
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0022	0.0197	0.5
Loa Loa (eye worm)	ABC transporter	0.0022	0.0197	0.0197
Trypanosoma cruzi	hypothetical protein	0.0074	0.1116	0.6976
Entamoeba histolytica	P-glycoprotein-2	0.0022	0.0197	0.0104
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0197	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0096	0.1514	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0197	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0197	0.1302
Plasmodium falciparum	multidrug resistance protein 1	0.0022	0.0197	0.5
Echinococcus granulosus	neuroglian	0.0014	0.0051	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0117	0.0117
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0197	1
Plasmodium vivax	ABC transporter B family member 7, putative	0.0022	0.0197	0.5
Brugia malayi	ABC transporter	0.0021	0.0183	0.0598
Echinococcus granulosus	roundabout 2	0.0018	0.0117	0.0772
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0197	1
Trypanosoma brucei	p-glycoprotein	0.0096	0.1514	1
Plasmodium falciparum	ABC transporter B family member 4, putative	0.0022	0.0197	0.5
Echinococcus granulosus	multidrug resistance associated protein 7	0.0096	0.1514	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0022	0.0197	0.1302
Giardia lamblia	Multidrug resistance-associated protein 1	0.0096	0.1514	1
Echinococcus granulosus	ATP binding cassette sub family B	0.0022	0.0197	0.1302
Echinococcus multilocularis		0.0022	0.0197	0.1302
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0197	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0183	0.0183
Giardia lamblia	ABC transporter, putative	0.0096	0.1514	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0022	0.0197	0.1302
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0197	0.1302
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0022	0.0197	1
Entamoeba histolytica	P-glycoprotein-2, putative	0.0022	0.0197	0.0104
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0197	1
Schistosoma mansoni	multidrug resistance protein	0.0021	0.0183	0.1211
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0197	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0096	0.1514	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0022	0.0197	0.5
Echinococcus granulosus	multidrug resistance associated protein 4	0.0074	0.1116	0.737
Trichomonas vaginalis	ABC transporter, putative	0.0022	0.0197	1
Plasmodium falciparum	ABC transporter B family member 7, putative	0.0022	0.0197	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0096	0.1514	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0021	0.0183	0.1211
Echinococcus multilocularis	multidrug resistance protein 1	0.0022	0.0197	0.1302
Brugia malayi	ABC transporter family protein	0.0022	0.0197	0.0643
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0021	0.0183	0.1211
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0096	0.1514	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0197	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0022	0.0197	0.1302
Schistosoma mansoni	multidrug resistance protein	0.0022	0.0197	0.1302
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0022	0.0197	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0066	0.0066
Schistosoma mansoni	smdr1	0.0022	0.0197	0.1302
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0022	0.0197	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0197	1
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0096	0.1514	1
Schistosoma mansoni	multidrug resistance protein	0.0022	0.0197	0.1302
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0197	1
Loa Loa (eye worm)	ABC transporter	0.0022	0.0197	0.0197
Entamoeba histolytica	P-glycoprotein 6, putative	0.0022	0.0197	0.0104
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0197	0.1302
Entamoeba histolytica	P-glycoprotein 5, putative	0.0022	0.0197	0.0104
Echinococcus multilocularis	multidrug resistance protein 1	0.0022	0.0197	0.1302
Brugia malayi	multidrug resistance related protein 1	0.0096	0.1514	0.4939
Onchocerca volvulus	Tyrosine kinase homolog	0.0171	0.2851	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0022	0.0197	0.1302
Entamoeba histolytica	P-glycoprotein 6, putative	0.0022	0.0197	0.0104
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0074	0.113	0.113
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0117	0.0117
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0022	0.0197	1
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0022	0.0197	0.0643
Trypanosoma brucei	multidrug resistance protein E	0.0096	0.1514	1
Plasmodium falciparum	multidrug resistance-associated protein 2	0.0022	0.0197	0.5
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0022	0.0197	0.1302
Loa Loa (eye worm)	hypothetical protein	0.0095	0.15	0.15
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0022	0.0197	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0022	0.0197	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 3 nM	Inhibitory concentration against human umbilical vein endothelial cells (HUVECs) induced by VEGF	ChEMBL.	15990302
IC50 (functional)	= 3 nM	Inhibitory concentration against human umbilical vein endothelial cells (HUVECs) induced by VEGF	ChEMBL.	15990302
IC50 (binding)	= 17 nM	Inhibitory concentration against human VEGFR2 kinase	ChEMBL.	15990302
IC50 (binding)	= 17 nM	Inhibitory concentration against human VEGFR2 kinase	ChEMBL.	15990302

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15990302

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: CHEMBL425718
PubChem: 5329833

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 330547