TDR Targets

Basic information

Technical information

TDR Targets ID: 102710
Name: 2-amino-6-[[N-prop-2-ynyl-4-(trifluoromethoxy )anilino]methyl]-1H-quinazolin-4-one
MW: 388.343 | Formula: C19H15F3N4O2
H donors: 2 H acceptors: 3 LogP: 4.08 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: C#CCN(c1ccc(cc1)OC(F)(F)F)Cc1ccc2c(c1)c(O)nc(n2)N
InChi: 1S/C19H15F3N4O2/c1-2-9-26(13-4-6-14(7-5-13)28-19(20,21)22)11-12-3-8-16-15(10-12)17(27)25-18(23)24-16/h1,3-8,10H,9,11H2,(H3,23,24,25,27)
InChiKey: QNILYXSRWBQADM-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

2-azanyl-6-[[prop-2-ynyl-[4-(trifluoromethoxy)phenyl]amino]methyl]-1H-quinazolin-4-one
2-amino-6-[[N-propargyl-4-(trifluoromethoxy)anilino]methyl]-1H-quinazolin-4-one

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	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
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	Get druggable targets OG5_127385	All targets in OG5_127385
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Echinococcus multilocularis	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
Cryptosporidium parvum	dihydrofolate reductase-thymidylate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Leishmania donovani	dihydrofolate reductase-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
Loa Loa (eye worm)	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
Leishmania infantum	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
Echinococcus granulosus	thymidylate synthase	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
Schistosoma japonicum	hypothetical protein	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
Candida albicans	Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C)	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
Onchocerca volvulus		Get druggable targets OG5_127385	All targets in OG5_127385
Babesia bovis	dihydrofolate reductase/thymidilate synthase	Get druggable targets OG5_127385	All targets in OG5_127385
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	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
Plasmodium knowlesi	bifunctional dihydrofolate reductase-thymidylate synthase, putative	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
Plasmodium berghei	bifunctional dihydrofolate reductase-thymidylate synthase, putative	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
Schistosoma japonicum	ko:K00560 thymidylate synthase [EC2.1.1.45], putative	Get druggable targets OG5_127385	All targets in OG5_127385
Trypanosoma brucei gambiense	dihydrofolate reductase-thymidylate synthase	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
Cryptosporidium hominis	chain A, crystal structure of Dhfr	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

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	0.0035	0.046	0.1604
Schistosoma mansoni	hypothetical protein	0.0396	0.5901	0.5885
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.046	0.3311
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0662	0.2309
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.046	0.3311
Onchocerca volvulus		0.0195	0.2865	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0013	0.0137	0.0099
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0195	0.2865	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0387	0.135
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0053	0.0015
Echinococcus granulosus	smad	0.0008	0.0053	0.0015
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0602	0.0565
Brugia malayi	beta-lactamase family protein	0.0035	0.046	0.1604
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0195	0.2865	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.1676	0.5848
Schistosoma mansoni	hypothetical protein	0.0033	0.0431	0.0395
Brugia malayi	hypothetical protein	0.0019	0.0227	0.0791
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0195	0.2865	0.2838
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0195	0.2865	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0164	0.0574
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0602	0.2099
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.046	0.0293
Onchocerca volvulus		0.0035	0.046	0.0423
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0353	0.1233
Schistosoma mansoni	microtubule-associated protein tau	0.0668	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.046	0.3311
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0195	0.2865	0.8501
Echinococcus granulosus	dnaJ subfamily B	0.0396	0.5901	0.5885
Trichomonas vaginalis	esterase, putative	0.0035	0.046	0.3311
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.046	0.0293
Onchocerca volvulus		0.0035	0.046	0.0423
Echinococcus granulosus	cpg binding protein	0.0029	0.0377	0.034
Echinococcus granulosus	GPCR family 2	0.0015	0.0164	0.0126
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0662	0.2309
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0164	0.0126
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.046	0.0293
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0053	0.0015
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0602	0.0565
Echinococcus multilocularis	cpg binding protein	0.0029	0.0377	0.034
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.046	0.0423
Echinococcus multilocularis	smad	0.0008	0.0053	0.0015
Loa Loa (eye worm)	hypothetical protein	0.0035	0.046	0.1604
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0164	0.0574
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0164	0.0126
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0053	0.0015
Brugia malayi	beta-lactamase	0.0035	0.046	0.1604
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0053	0.0015
Mycobacterium tuberculosis	Hypothetical protein	0.0093	0.1329	0.3071
Schistosoma mansoni	hypothetical protein	0.0015	0.0164	0.0126
Echinococcus multilocularis	dnaJ subfamily B	0.0396	0.5901	0.5885
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0353	0.1233
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.329	1
Echinococcus multilocularis	neuropeptide receptor A26	0.0448	0.6679	0.6667
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0602	0.0565
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0602	0.0565
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.046	0.1604
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0164	0.0126
Brugia malayi	beta-lactamase family protein	0.0035	0.046	0.1604
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0602	0.0565
Schistosoma mansoni	hypothetical protein	0.0015	0.0164	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0035	0.046	0.1604
Schistosoma mansoni	cpg binding protein	0.0029	0.0377	0.034
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.046	0.1604
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0053	0.0185
Echinococcus granulosus	neuropeptide s receptor	0.0448	0.6679	0.6667
Toxoplasma gondii	ABC1 family protein	0.0035	0.046	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0164	0.0574
Schistosoma mansoni	hypothetical protein	0.0015	0.0164	0.0126
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.046	0.3311
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0195	0.2865	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0602	0.0565
Schistosoma mansoni	Smad4	0.0008	0.0053	0.0015
Loa Loa (eye worm)	Smad1	0.0008	0.0053	0.0185
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0053	0.0015
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0093	0.1329	0.38
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0431	0.1506
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.046	0.0423
Brugia malayi	hypothetical protein	0.003	0.0387	0.135
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.046	0.3311
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0053	0.0015
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0431	0.1506
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0064	0.0026
Echinococcus granulosus	neuropeptide receptor A26	0.0448	0.6679	0.6667
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0662	0.2309
Mycobacterium ulcerans	thymidylate synthase	0.0195	0.2865	1
Echinococcus multilocularis	thymidylate synthase	0.0195	0.2865	0.2838
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0602	0.2099
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0053	0.0015
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.0823	0.0788
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.1329	1
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0164	0.0126
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0064	0.0223
Schistosoma mansoni	hypothetical protein	0.0015	0.0164	0.0126
Loa Loa (eye worm)	beta-lactamase	0.0035	0.046	0.1604
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.046	0.0293
Echinococcus multilocularis	neuropeptide s receptor	0.0448	0.6679	0.6667
Schistosoma mansoni	cpg binding protein	0.0029	0.0377	0.034
Loa Loa (eye worm)	hypothetical protein	0.0035	0.046	0.1604
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0195	0.2865	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.1676	0.5848
Brugia malayi	thymidylate synthase	0.0195	0.2865	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0164	0.0574
Loa Loa (eye worm)	hypothetical protein	0.0035	0.046	0.1604
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0195	0.2865	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0195	0.2865	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0662	0.2309
Loa Loa (eye worm)	thymidylate synthase	0.0195	0.2865	1
Brugia malayi	MH1 domain containing protein	0.0008	0.0053	0.0185
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0053	0.0185
Echinococcus multilocularis	microtubule associated protein 2	0.0668	1	1
Brugia malayi	MH2 domain containing protein	0.0008	0.0053	0.0185
Brugia malayi	MH2 domain containing protein	0.0008	0.0053	0.0185
Brugia malayi	F/Y-rich N-terminus family protein	0.0008	0.0062	0.0218
Onchocerca volvulus		0.0035	0.046	0.0423
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0013	0.0137	0.0099
Echinococcus granulosus	thymidylate synthase	0.0195	0.2865	0.2838
Brugia malayi	hypothetical protein	0.0093	0.1329	0.4637
Echinococcus multilocularis	Smad4	0.0008	0.0053	0.0015
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0602	0.0565
Brugia malayi	MH1 domain containing protein	0.0008	0.0053	0.0185
Schistosoma mansoni	hypothetical protein	0.0013	0.0137	0.0099
Leishmania major	hypothetical protein, conserved	0.0035	0.046	0.0293
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.046	0.0423
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.046	0.0423
Schistosoma mansoni	smad	0.0008	0.0053	0.0015
Echinococcus granulosus	Smad4	0.0008	0.0053	0.0015
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0053	0.0015
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0064	0.0026
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.0728	0.1376
Brugia malayi	Smad1	0.0008	0.0053	0.0185
Brugia malayi	MH2 domain containing protein	0.0116	0.1676	0.5848
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0164	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0035	0.046	0.1604
Schistosoma mansoni	cpg binding protein	0.0028	0.0353	0.0316

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 11.3 uM	The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility	ChEMBL.	2362285
IC50 (functional)	= 25.1 uM	Tested for 50% inhibition of L1210 cell growth in vitro	ChEMBL.	2362285
IC50 (functional)	= 25.1 uM	Tested for 50% inhibition of L1210 cell growth in vitro	ChEMBL.	2362285
ND (binding)	= 11.3 uM	The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility	ChEMBL.	2362285

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: CHEMBL293442
PubChem: 14650016

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 102710