TDR Targets

Basic information

Technical information

TDR Targets ID: 344729
Name: 1-[4-[4-amino-6-(2-methoxyethyl)thieno[2,3-d] pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
MW: 433.526 | Formula: C23H23N5O2S
H donors: 3 H acceptors: 3 LogP: 3.91 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COCCc1sc2c(c1c1ccc(cc1)NC(=O)Nc1cccc(c1)C)c(N)ncn2
InChi: 1S/C23H23N5O2S/c1-14-4-3-5-17(12-14)28-23(29)27-16-8-6-15(7-9-16)19-18(10-11-30-2)31-22-20(19)21(24)25-13-26-22/h3-9,12-13H,10-11H2,1-2H3,(H2,24,25,26)(H2,27,28,29)
InChiKey: ACOWAIUKUFGHLY-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-amino-6-(2-methoxyethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(m-tolyl)urea
1-[4-[4-amino-6-(2-methoxyethyl)-5-thieno[2,3-d]pyrimidinyl]phenyl]-3-(m-tolyl)urea
1-[4-[4-azanyl-6-(2-methoxyethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
1-[4-[4-amino-6-(2-methoxyethyl)thieno[5,4-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
1-[4-[4-amino-6-(2-methoxyethyl)-5-thieno[5,4-d]pyrimidinyl]phenyl]-3-(3-methylphenyl)urea
Thienopyrimidine deriv. 85

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	kinase insert domain receptor	Starlite/ChEMBL	References
Homo sapiens	v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog	Starlite/ChEMBL	References
Homo sapiens	TEK tyrosine kinase, endothelial	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
Onchocerca volvulus	Tyrosine kinase homolog	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
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	Get druggable targets OG5_132967	All targets in OG5_132967

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
Loa Loa (eye worm)	hypothetical protein	0.177	0.2712	0.4089
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.177	0.2712	0.7008
Echinococcus granulosus	carbonic anhydrase	0.0248	0.0334	0.0334
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.0334	0.0503
Toxoplasma gondii	hypothetical protein	0.0248	0.0334	0.5
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.2156	0.3315	0.5
Loa Loa (eye worm)	matrix metalloproteinase	0.177	0.2712	0.4089
Echinococcus granulosus	roundabout 2	0.0041	0.0011	0.0011
Brugia malayi	Matrixin family protein	0.177	0.2712	0.4088
Loa Loa (eye worm)	hypothetical protein	0.0248	0.0334	0.0504
Echinococcus multilocularis	carbonic anhydrase	0.0248	0.0334	0.0323
Schistosoma mansoni	hypothetical protein	0.251	0.3868	1
Echinococcus granulosus	carbonic anhydrase	0.0248	0.0334	0.0334
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0671	0.0995	0.0995
Echinococcus granulosus	carbonic anhydrase II	0.0527	0.0771	0.0771
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0527	0.0771	0.5
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.2156	0.3315	0.4997
Brugia malayi	Hemopexin family protein	0.251	0.3868	0.5831
Schistosoma mansoni	hypothetical protein	0.0248	0.0334	0.0851
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0004	0.0007
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0248	0.0334	0.0504
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.6437	1	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0001	0.0002
Loa Loa (eye worm)	matrixin family protein	0.4281	0.6633	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0527	0.0771	0.1161
Schistosoma mansoni	carbonic anhydrase	0.0248	0.0334	0.0851
Loa Loa (eye worm)	hypothetical protein	0.0248	0.0334	0.0504
Onchocerca volvulus	Matrilysin homolog	0.3927	0.608	1
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.5259	0.816	0.5
Onchocerca volvulus		0.177	0.2712	0.4265
Loa Loa (eye worm)	matrixin family protein	0.3927	0.608	0.9166
Echinococcus multilocularis	carbonic anhydrase	0.0248	0.0334	0.0323
Onchocerca volvulus	Matrilysin homolog	0.177	0.2712	0.4265
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0527	0.0771	0.5
Schistosoma mansoni	carbonic anhydrase-related	0.0248	0.0334	0.0851
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0248	0.0334	0.0503
Loa Loa (eye worm)	hypothetical protein	0.2156	0.3315	0.4998
Schistosoma mansoni	carbonic anhydrase-related	0.0248	0.0334	0.0851
Loa Loa (eye worm)	hypothetical protein	0.177	0.2712	0.4089
Onchocerca volvulus		0.251	0.3868	0.6233
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.0334	0.0503
Echinococcus multilocularis	carbonic anhydrase	0.0248	0.0334	0.0323
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0527	0.0771	0.1162
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0204	0.0267	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0248	0.0334	0.0504
Trypanosoma brucei	carbonic anhydrase-like protein	0.0527	0.0771	0.5
Mycobacterium leprae	PROBABLE HYDROLASE	0.2156	0.3315	0.5
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0248	0.0334	0.0503
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0248	0.0334	0.0503
Echinococcus multilocularis	carbonic anhydrase II	0.0527	0.0771	0.0761
Schistosoma mansoni	cell adhesion molecule	0.0038	0.0007	0.0003
Loa Loa (eye worm)	carbonic anhydrase 3	0.0527	0.0771	0.1162
Loa Loa (eye worm)	hypothetical protein	0.177	0.2712	0.4089
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0204	0.0267	0.04
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0527	0.0771	0.1982
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0527	0.0771	0.1982
Brugia malayi	Matrixin family protein	0.177	0.2712	0.4088
Onchocerca volvulus	Matrix metalloproteinase homolog	0.3927	0.608	1
Brugia malayi	Matrixin family protein	0.177	0.2712	0.4088
Schistosoma mansoni	carbonic anhydrase-related	0.0248	0.0334	0.0851
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0527	0.0771	0.1161
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0001	0.0002
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0001	0.0002
Schistosoma mansoni	polycystin 1-related	0.0462	0.0669	0.1719
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0004	0.0007
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.1444	0.2203	0.5689
Brugia malayi	Matrixin family protein	0.177	0.2712	0.4088
Echinococcus granulosus	carbonic anhydrase	0.0248	0.0334	0.0334
Leishmania major	carbonic anhydrase-like protein	0.0527	0.0771	0.5
Brugia malayi	Matrixin family protein	0.4281	0.6633	1
Plasmodium falciparum	carbonic anhydrase	0.0248	0.0334	0.5
Onchocerca volvulus	Tyrosine kinase homolog	0.0174	0.0218	0.0018
Mycobacterium ulcerans	hydrolase	0.2156	0.3315	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 6.44	Inhibition of cKIT	ChEMBL.	17293140
IC50 (binding)	= 6.66	Inhibition of Tie2	ChEMBL.	17293140
IC50 (binding)	= 7.19	Inhibition of KDR	ChEMBL.	17293140
IC50 (binding)	= 64 nM	Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr	ChEMBL.	16162008
IC50 (binding)	= 64 nM	Inhibitory concentration against human KDR kinase expressed in NIH3T3 cells with 4 uM Biotin-Ahx-AEEEYFFLFA-amide at ambient temperature for 1 hr	ChEMBL.	16162008
IC50 (binding)	= 220 nM	Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature	ChEMBL.	16162008
IC50 (binding)	= 220 nM	Inhibitory concentration against TIE2 using biotinylated poly(Glu-Tyr) (10 ng/well) for 1 hr at ambient temperature	ChEMBL.	16162008
IC50 (binding)	= 360 nM	Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature	ChEMBL.	16162008
IC50 (binding)	= 360 nM	Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature	ChEMBL.	16162008
IC50 (binding)	= 360 nM	Inhibition of c-Kit by HTRF method	ChEMBL.	19892442

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: CHEMBL198155
PubChem: 6540018

Bibliographic References

3 literature references were collected for this gene.

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Detailed information for compound 344729