TDR Targets

Basic information

Technical information

TDR Targets ID: 1138474
Name: ethyl 4-[5-[(2,4-diaminoquinazolin-6-yl)methy lamino]-2-methoxyphenoxy]butanoate
MW: 425.481 | Formula: C22H27N5O4
H donors: 3 H acceptors: 3 LogP: 2.81 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)CCCOc1cc(ccc1OC)NCc1ccc2c(c1)c(N)nc(n2)N
InChi: 1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27)
InChiKey: YUHXPHNBJFUHSN-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

ethyl 4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxy-phenoxy]butanoate
4-[5-[(2,4-diamino-6-quinazolinyl)methylamino]-2-methoxyphenoxy]butanoic acid ethyl ester
4-[5-[(2,4-diaminoquinazolin-6-yl)methylamino]-2-methoxy-phenoxy]butyric acid ethyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	dihydrofolate reductase	Starlite/ChEMBL	References
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium ulcerans	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma japonicum	ko:K00560 thymidylate synthase [EC2.1.1.45], putative	Get druggable targets OG5_127385	All targets in OG5_127385
Onchocerca volvulus		Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Theileria parva	dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Candida albicans	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Leishmania donovani	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium yoelii	thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania major	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	Get druggable targets OG5_128410	All targets in OG5_128410
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma japonicum	ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Brugia malayi	dihydrofolate reductase family protein	Get druggable targets OG5_128410	All targets in OG5_128410
Schistosoma japonicum	hypothetical protein	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania infantum	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Schistosoma mansoni	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Loa Loa (eye worm)	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus multilocularis	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus granulosus	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Brugia malayi	thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus granulosus	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Brugia malayi	Dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Candida albicans	Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C)	Get druggable targets OG5_127385	All targets in OG5_127385
Chlamydia trachomatis	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	Get druggable targets OG5_128410	All targets in OG5_128410
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Loa Loa (eye worm)	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	Get druggable targets OG5_127385	All targets in OG5_127385
Cryptosporidium hominis	chain A, crystal structure of Dhfr	Get druggable targets OG5_127385	All targets in OG5_127385
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium ulcerans	dihydrofolate reductase DfrA	Get druggable targets OG5_128410	All targets in OG5_128410
Candida albicans	Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C)	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania mexicana	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania braziliensis	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	Get druggable targets OG5_127385	All targets in OG5_127385
Neospora caninum	Bifunctional dihydrofolate reductase-thymidylate synthase, related	Get druggable targets OG5_127385	All targets in OG5_127385
Candida albicans	hypothetical protein	Get druggable targets OG5_128410	All targets in OG5_128410
Echinococcus multilocularis	dihydrofolate reductase	Get druggable targets OG5_128410	All targets in OG5_128410

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	dihydrofolate reductase	187 aa	202 aa	29.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	thymidylate synthase	0.013	0.1178	0.4671
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0101	0.0261
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0262	0.2538	1
Plasmodium vivax	thioredoxin reductase, putative	0.004	0.026	0.0895
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0092	0.0793	0.2858
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0101	0.0261
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.0531	0.0531
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0078	0.0651	0.1715
Schistosoma mansoni	inositol monophosphatase	0.0078	0.0651	0.258
Echinococcus granulosus	thioredoxin glutathione reductase	0.0041	0.0266	0.0266
Echinococcus multilocularis	inositol monophosphatase 1	0.0078	0.0651	0.0651
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.0843	0.0843
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.007	0.0566	0.1921
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0531	0.2105
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0531	0.2105
Loa Loa (eye worm)	glutathione reductase	0.004	0.026	0.1031
Echinococcus granulosus	inositol monophosphatase 1	0.0078	0.0651	0.0651
Echinococcus granulosus	thymidylate synthase	0.013	0.1178	0.1178
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.0843	0.3343
Brugia malayi	glutathione reductase	0.004	0.026	0.1031
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0101	0.0261
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0101	0.0261
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0041	0.0266	0.0266
Mycobacterium tuberculosis	Probable oxidoreductase	0.0103	0.0899	0.3498
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0262	0.2538	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0097	0.0843	0.3343
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.026	0.2522	1
Brugia malayi	TAR-binding protein	0.0067	0.0531	0.2105
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0036	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0101	0.0401
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0097	0.0843	0.3343
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0092	0.0793	0.3074
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0101	0.0261
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0103	0.0899	0.3295
Plasmodium falciparum	thioredoxin reductase	0.004	0.026	0.0895
Brugia malayi	hypothetical protein	0.0062	0.0479	0.1898
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0101	0.0401
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0101	0.0261
Echinococcus multilocularis	neuropeptide s receptor	0.0988	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.0843	0.0843
Trichomonas vaginalis	inositol monophosphatase, putative	0.0078	0.0651	1
Loa Loa (eye worm)	inositol-1	0.0078	0.0651	0.258
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.026	0.2522	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0101	0.0401
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.0843	0.3343
Echinococcus multilocularis	thymidylate synthase	0.013	0.1178	0.1178
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0101	0.0401
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0036	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0036	0.0143
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0101	0.0401
Schistosoma mansoni	hypothetical protein	0.0181	0.1708	0.677
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.0531	0.2105
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0101	0.0261
Mycobacterium tuberculosis	Hypothetical protein	0.0062	0.0479	0.1815
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0078	0.0651	0.1715
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.004	0.026	0.0939
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0078	0.0651	0.2472
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0101	0.0261
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0092	0.0793	0.3074
Leishmania major	trypanothione reductase	0.004	0.026	0.0652
Echinococcus multilocularis	dihydrofolate reductase	0.026	0.2522	0.2522
Loa Loa (eye worm)	thioredoxin reductase	0.004	0.026	0.1031
Brugia malayi	dihydrofolate reductase family protein	0.026	0.2522	1
Mycobacterium ulcerans	thymidylate synthase	0.013	0.1178	0.4594
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0531	0.2105
Brugia malayi	Thioredoxin reductase	0.004	0.026	0.1031
Brugia malayi	Inositol-1	0.0078	0.0651	0.258
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.013	0.1178	0.4449
Echinococcus multilocularis	geminin	0.0181	0.1708	0.1708
Schistosoma mansoni	dihydrofolate reductase	0.026	0.2522	1
Onchocerca volvulus		0.013	0.1178	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0262	0.2538	1
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0531	0.2105
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0101	0.0302
Schistosoma mansoni	hypothetical protein	0.0181	0.1708	0.677
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0078	0.0651	1
Echinococcus granulosus	neuropeptide receptor A26	0.0988	1	1
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.026	0.2522	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0078	0.0651	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.0092	0.0793	0.3074
Plasmodium falciparum	glutathione reductase	0.004	0.026	0.0895
Loa Loa (eye worm)	RNA binding protein	0.0067	0.0531	0.2105
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0092	0.0793	0.3074
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0262	0.2538	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0062	0.0479	0.096
Onchocerca volvulus		0.0025	0.0101	0.0859
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0097	0.0843	0.3343
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.0531	0.2105
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0036	0.0143
Echinococcus granulosus	geminin	0.0181	0.1708	0.1708
Loa Loa (eye worm)	dihydrofolate reductase	0.026	0.2522	1
Chlamydia trachomatis	dihydrofolate reductase	0.026	0.2522	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0078	0.0651	1
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.007	0.0566	0.2165
Plasmodium vivax	glutathione reductase, putative	0.004	0.026	0.0895
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0101	0.0302
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0078	0.0651	0.2255
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0097	0.0843	0.0843
Echinococcus multilocularis	neuropeptide receptor A26	0.0988	1	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0262	0.2538	1
Schistosoma mansoni	inositol monophosphatase	0.0078	0.0651	0.258
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.0531	0.2105
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0078	0.0651	0.1715
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0101	0.0401
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0097	0.0843	0.0843
Brugia malayi	Dihydrofolate reductase	0.026	0.2522	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0103	0.0899	0.3498
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0262	0.2538	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0103	0.0899	0.3498
Echinococcus granulosus	dihydrofolate reductase	0.026	0.2522	0.2522
Brugia malayi	thymidylate synthase	0.013	0.1178	0.4671
Echinococcus granulosus	tar DNA binding protein	0.0067	0.0531	0.0531
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.013	0.1178	0.4671
Brugia malayi	RNA binding protein	0.0067	0.0531	0.2105
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0531	0.2105
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0078	0.0651	0.1715
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0092	0.0793	0.3074
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0078	0.0651	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0036	0.0143
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0036	0.0042
Mycobacterium tuberculosis	Probable reductase	0.0092	0.0793	0.3074
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.013	0.1178	0.4616

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 23.8 nM	Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay	ChEMBL.	20452776
IC50 (binding)	= 68.3 nM	Inhibition of human DHFR by spectrophotometric assay	ChEMBL.	20452776
Ki (binding)	= 1.3 nM	Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay	ChEMBL.	20452776
Ki (binding)	= 5.68 nM	Inhibition of Trypanosoma cruzi DHFR by Lineweaver-Burke plot	ChEMBL.	20452776
Ki (binding)	= 9.6 nM	Inhibition of human DHFR by spectrophotometric assay	ChEMBL.	20452776
Km (binding)	= 1.45 nM	Activity of Trypanosoma cruzi DHFR by Lineweaver-Burke plot	ChEMBL.	20452776

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: CHEMBL1165388

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 1138474