TDR Targets

Basic information

Technical information

TDR Targets ID: 1403319
Name: 3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2 -oxoethyl]-6,7,8,9-tetrahydropyrimido[6,5-b]q uinolin-4-one
MW: 431.53 | Formula: C25H29N5O2
H donors: 0 H acceptors: 3 LogP: 3.23 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)Cn1cnc2c(c1=O)cc1c(n2)CCCC1)C
InChi: 1S/C25H29N5O2/c1-17-7-8-18(2)22(13-17)28-9-11-29(12-10-28)23(31)15-30-16-26-24-20(25(30)32)14-19-5-3-4-6-21(19)27-24/h7-8,13-14,16H,3-6,9-12,15H2,1-2H3
InChiKey: FLISAJCYGGPWSR-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-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxo-ethyl]-6,7,8,9-tetrahydropyrimido[6,5-b]quinolin-4-one
3-[2-[4-(2,5-dimethylphenyl)-1-piperazinyl]-2-oxoethyl]-6,7,8,9-tetrahydropyrimido[6,5-b]quinolin-4-one
3-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-keto-ethyl]-6,7,8,9-tetrahydropyrimido[6,5-b]quinolin-4-one
G663-0150
NCGC00132657-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470

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
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0048	0.1208	0.6688
Echinococcus multilocularis	lamin	0.0028	0.0479	0.0414
Brugia malayi	Isocitrate dehydrogenase	0.0017	0.0074	0.0075
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0048	0.1208	0.1158
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0447	0.4732
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0038	0.0862	0.0805
Plasmodium vivax	SET domain protein, putative	0.0036	0.0777	1
Echinococcus multilocularis	neuroligin	0.0048	0.1208	0.1158
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0447	0.53
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0447	0.4732
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0017	0.0074	0.0075
Echinococcus multilocularis	acetylcholinesterase	0.0282	0.9867	1
Echinococcus multilocularis	musashi	0.0028	0.0479	0.0414
Brugia malayi	Pre-SET motif family protein	0.0036	0.0777	0.0788
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1208	0.1224
Schistosoma mansoni	hypothetical protein	0.0182	0.6165	0.622
Onchocerca volvulus		0.0048	0.1208	0.0766
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.1208	0.1158
Leishmania major	hypothetical protein, conserved	0.0027	0.0447	0.2199
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0447	0.4732
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0479	0.0485
Onchocerca volvulus		0.0048	0.1208	0.0766
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0048	0.1208	0.1158
Echinococcus granulosus	intermediate filament protein	0.0028	0.0479	0.0414
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.0862	0.0805
Echinococcus granulosus	lamin	0.0028	0.0479	0.0414
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.177	0.1732
Loa Loa (eye worm)	hypothetical protein	0.0027	0.046	0.0466
Schistosoma mansoni	BC026374 protein (S09 family)	0.0048	0.1208	0.1158
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0777	0.0718
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0777	0.0718
Loa Loa (eye worm)	acetylcholinesterase 1	0.0282	0.9867	1
Schistosoma mansoni	lamin	0.0028	0.0479	0.0414
Brugia malayi	isocitrate dehydrogenase	0.0017	0.0074	0.0075
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0048	0.1208	0.0379
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0447	0.2199
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1208	0.1224
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0048	0.1208	0.1158
Brugia malayi	Carboxylesterase family protein	0.0048	0.1208	0.1224
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0862	1
Schistosoma mansoni	lamin	0.0028	0.0479	0.0414
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0862	1
Echinococcus granulosus	ubiquitin specific protease 41	0.0038	0.0862	0.0805
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.1208	0.6688
Echinococcus multilocularis	ubiquitin specific protease 41	0.0038	0.0862	0.0805
Loa Loa (eye worm)	carboxylesterase	0.0048	0.1208	0.1224
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0777	0.0718
Onchocerca volvulus		0.0036	0.0777	0.0313
Echinococcus multilocularis	lamin dm0	0.0028	0.0479	0.0414
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1208	0.1224
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.1208	0.1158
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.177	0.1732
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0447	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0282	0.9867	1
Echinococcus multilocularis	para nitrobenzyl esterase	0.0048	0.1208	0.1158
Brugia malayi	Carboxylesterase family protein	0.0282	0.9867	1
Echinococcus granulosus	BC026374 protein S09 family	0.0048	0.1208	0.1158
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0777	0.0718
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.177	1
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0038	0.0862	0.0805
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0447	1
Loa Loa (eye worm)	carboxylesterase	0.0048	0.1208	0.1224
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0479	0.0485
Echinococcus granulosus	acetylcholinesterase	0.0282	0.9867	1
Echinococcus multilocularis	geminin	0.0182	0.6165	0.622
Echinococcus granulosus	neuroligin	0.0048	0.1208	0.1158
Brugia malayi	Carboxylesterase family protein	0.0048	0.1208	0.1224
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0777	0.0718
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0038	0.0862	1
Brugia malayi	intermediate filament protein	0.0028	0.0479	0.0485
Schistosoma mansoni	gliotactin	0.0048	0.1208	0.1158
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.1208	0.6688
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0038	0.0862	0.0873
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0038	0.0862	0.0805
Loa Loa (eye worm)	hypothetical protein	0.0282	0.9867	1
Loa Loa (eye worm)	carboxylesterase	0.0282	0.9867	1
Brugia malayi	Carboxylesterase family protein	0.0282	0.9867	1
Onchocerca volvulus		0.0048	0.1208	0.0766
Schistosoma mansoni	hypothetical protein	0.0182	0.6165	0.622
Brugia malayi	hypothetical protein	0.0017	0.0093	0.0094
Echinococcus granulosus	carboxylesterase 5A	0.0282	0.9867	1
Onchocerca volvulus		0.0048	0.1208	0.0766
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1208	0.1224
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0479	0.0414
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.177	1
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0038	0.0862	0.0805
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.177	0.1732
Brugia malayi	hypothetical protein	0.0048	0.1208	0.1224
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0048	0.1208	0.1158
Brugia malayi	Carboxylesterase family protein	0.0048	0.1208	0.1224
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0038	0.0862	0.0805
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0038	0.0862	0.5
Onchocerca volvulus		0.0048	0.1208	0.0766
Brugia malayi	hypothetical protein	0.0027	0.0447	0.0453
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0063	0.177	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0447	0.0453
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0728	0.0668
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1208	0.1224
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0479	0.0485
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.1208	0.1158
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0777	0.4149
Echinococcus granulosus	lamin dm0	0.0028	0.0479	0.0414
Brugia malayi	Pre-SET motif family protein	0.0251	0.8719	0.8837
Echinococcus granulosus	geminin	0.0182	0.6165	0.622
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0777	0.0718
Echinococcus granulosus	para nitrobenzyl esterase	0.0048	0.1208	0.1158
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0038	0.0862	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.177	0.1732
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.177	1
Schistosoma mansoni	acetylcholinesterase	0.0048	0.1208	0.1158
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0479	0.0485
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.177	1
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0038	0.0862	0.4646
Echinococcus multilocularis	carboxylesterase 5A	0.0282	0.9867	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.177	1
Echinococcus granulosus	acetylcholinesterase	0.0282	0.9867	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8719	0.8837
Brugia malayi	Carboxylesterase family protein	0.0048	0.1208	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0282	0.9867	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0777	0.0718
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0862	0.0873
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1208	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0777	0.0788
Echinococcus multilocularis	acetylcholinesterase	0.0282	0.9867	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1208	0.1224
Trichomonas vaginalis	spcc417.12 protein, putative	0.0048	0.1208	0.0379

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.7943 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (binding)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1563181

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1403319