TDR Targets

Basic information

Technical information

TDR Targets ID: 1215419
Name: ethyl 2-cyano-3-[2-(4-methylpiperazin-1-yl)-4 -oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
MW: 367.402 | Formula: C19H21N5O3
H donors: 0 H acceptors: 3 LogP: 0.85 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)/C(=C/c1c(nc2n(c1=O)cccc2)N1CCN(CC1)C)/C#N
InChi: 1S/C19H21N5O3/c1-3-27-19(26)14(13-20)12-15-17(23-10-8-22(2)9-11-23)21-16-6-4-5-7-24(16)18(15)25/h4-7,12H,3,8-11H2,1-2H3/b14-12+
InChiKey: JHZQSQFIHUETEK-WYMLVPIESA-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 (E)-2-cyano-3-[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
ethyl 2-cyano-3-[2-(4-methylpiperazin-1-yl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
ethyl (E)-2-cyano-3-[2-(4-methylpiperazin-1-yl)-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
2-cyano-3-[2-(4-methyl-1-piperazinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]prop-2-enoic acid ethyl ester
(E)-2-cyano-3-[2-(4-methyl-1-piperazinyl)-4-oxo-3-pyrido[1,2-a]pyrimidinyl]prop-2-enoic acid ethyl ester
2-cyano-3-[4-keto-2-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]acrylic acid ethyl ester
(E)-2-cyano-3-[4-keto-2-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-3-yl]acrylic acid ethyl ester
STOCK3S-49918

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.018	0.3897	1
Trypanosoma brucei	chrX additional, unordered contigs	0.0019	0.0253	0.1092
Trypanosoma cruzi	DNA damage repair protein, putative	0.0019	0.0253	0.1092
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0118	0.2496	1
Trichomonas vaginalis	nuclear lim interactor-interacting factor, putative	0.0014	0.0137	0.1149
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Brugia malayi	polk-prov protein	0.0019	0.0253	0.0307
Trichomonas vaginalis	helicase, putative	0.0014	0.0148	0.1237
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0771	0.5991
Schistosoma mansoni	DNA polymerase eta	0.0061	0.1195	0.1168
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1075	0.1047
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0061	0.1195	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1075	0.095
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0148	0.1237
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0253	0.1092
Trypanosoma cruzi	DNA damage repair protein, putative	0.0019	0.0253	0.1092
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0771	0.5991
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0253	0.0317
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0061	0.1195	0.2821
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0148	0.1237
Trichomonas vaginalis	nuclear lim interactor-interacting factor, putative	0.0014	0.0137	0.1149
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1075	0.095
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0148	0.1237
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0019	0.0264	0.0129
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1075	0.095
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1075	0.1047
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0179	0.3866	0.9918
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0137	0.001
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0016	0.0179	0.0148
Echinococcus multilocularis	dna polymerase kappa	0.0061	0.1195	0.1073
Plasmodium falciparum	DNA repair protein REV1, putative	0.0019	0.0253	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0019	0.0253	0.049
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0148	0.1237
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0019	0.0253	0.049
Trypanosoma brucei	unspecified product	0.0061	0.1195	1
Schistosoma mansoni	DNA polymerase IV / kappa	0.0019	0.0253	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0179	0.3866	0.9918
Echinococcus multilocularis	muscleblind protein	0.018	0.3897	0.3812
Trypanosoma brucei	DNA damage repair protein, putative	0.0019	0.0253	0.1092
Trypanosoma brucei	hypothetical protein, conserved	0.0019	0.0253	0.1092
Trypanosoma brucei	unspecified product	0.0042	0.0771	0.5991
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0061	0.1195	1
Trichomonas vaginalis	dullard protein, putative	0.0014	0.0137	0.1149
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0019	0.0253	0.049
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1075	0.2493
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0016	0.0179	0.0042
Schistosoma mansoni	hypothetical protein	0.0014	0.0134	0.0103
Trypanosoma cruzi	hypothetical protein, conserved	0.0019	0.0253	0.1092
Echinococcus multilocularis	muscleblind protein 1	0.018	0.3897	0.3812
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0148	0.1237
Brugia malayi	F/Y-rich N-terminus family protein	0.0019	0.0259	0.0323
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0061	0.1195	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0148	0.1237
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0148	0.1237
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1075	0.1047
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0061	0.1195	0.1168
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0253	0.1092
Leishmania major	DNA polymerase kappa, putative	0.0061	0.1195	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.0253	0.1092
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0016	0.0179	0.0042
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0179	0.3866	0.9918
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0148	0.1237
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0061	0.1195	0.1073
Leishmania major	DNA damage repair protein, putative	0.0019	0.0253	0.1092
Schistosoma mansoni	cpg binding protein	0.0062	0.1237	0.121
Trypanosoma brucei	DNA polymerase eta, putative	0.0061	0.1195	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0019	0.0264	0.0129
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0148	0.1237
Schistosoma mansoni	nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if)	0.0014	0.0137	0.0107
Schistosoma mansoni	cpg binding protein	0.0066	0.1317	0.129
Trypanosoma brucei	hypothetical protein, conserved	0.0019	0.0253	0.1092
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0148	0.1237
Trypanosoma brucei	DNA polymerase kappa, putative	0.0042	0.0771	0.5991
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0061	0.1195	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0061	0.1195	0.1073
Loa Loa (eye worm)	hypothetical protein	0.018	0.3897	1
Trichomonas vaginalis	nuclear lim interactor-interacting factor, putative	0.0014	0.0137	0.1149
Schistosoma mansoni	cpg binding protein	0.0066	0.1317	0.129
Loa Loa (eye worm)	histone methyltransferase	0.0019	0.0264	0.0348
Echinococcus granulosus	dna polymerase kappa	0.0061	0.1195	0.1073
Schistosoma mansoni	hypothetical protein	0.0345	0.7614	0.7607
Trypanosoma brucei	DNA polymerase IV, putative	0.0061	0.1195	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0061	0.1195	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0253	0.1092
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0253	0.1092
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0061	0.1195	0.5
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0061	0.1195	0.5
Echinococcus granulosus	dna polymerase eta	0.0061	0.1195	0.1073
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0062	0.1237	0.2931
Trypanosoma brucei	DNA damage repair protein, putative	0.0019	0.0253	0.1092
Mycobacterium ulcerans	DNA polymerase IV	0.0061	0.1195	1
Echinococcus granulosus	geminin	0.0345	0.7614	0.7581
Echinococcus multilocularis	geminin	0.0345	0.7614	0.7581
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Schistosoma mansoni	hypothetical protein	0.0451	1	1
Echinococcus granulosus	muscleblind protein	0.018	0.3897	0.3812
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0148	0.1237
Trypanosoma cruzi	hypothetical protein, conserved	0.0019	0.0253	0.1092
Brugia malayi	Muscleblind-like protein	0.018	0.3897	1
Schistosoma mansoni	nuclear lim interactor-interacting factor (nli-interacting factor) (nli-if)	0.0014	0.0137	0.0107
Trichomonas vaginalis	dullard protein, putative	0.0014	0.0137	0.1149
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0132	0.2815	0.2793
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0148	0.1237
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1075	0.095
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0148	0.1237
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0014	0.0148	0.1237
Plasmodium vivax	DNA repair protein REV1, putative	0.0019	0.0253	1
Mycobacterium ulcerans	DNA polymerase IV	0.0061	0.1195	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0016	0.0179	0.0042
Trypanosoma brucei	unspecified product	0.0042	0.0771	0.5991
Echinococcus multilocularis	dna polymerase eta	0.0061	0.1195	0.1073
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0016	0.0179	0.0042
Loa Loa (eye worm)	hypothetical protein	0.0061	0.1195	0.2821
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1075	0.25
Giardia lamblia	DNA damage repair protein	0.0019	0.0253	0.1092
Brugia malayi	ImpB/MucB/SamB family protein	0.0061	0.1195	0.2814
Echinococcus granulosus	cpg binding protein	0.0066	0.1317	0.1196
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0061	0.1195	0.1168
Onchocerca volvulus		0.0062	0.1237	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0061	0.1195	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0061	0.1195	0.2814
Echinococcus multilocularis	dnaJ subfamily B	0.0451	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0061	0.1195	1
Brugia malayi	CXXC zinc finger family protein	0.0062	0.1237	0.2924
Echinococcus multilocularis	cpg binding protein	0.0066	0.1317	0.1196
Trichomonas vaginalis	DNA polymerase eta, putative	0.0061	0.1195	1
Trichomonas vaginalis	nuclear lim interactor-interacting factor, putative	0.0014	0.0137	0.1149
Trypanosoma brucei	DNA polymerase IV, putative	0.0061	0.1195	1
Giardia lamblia	DINP protein human, muc B family	0.0061	0.1195	1
Schistosoma mansoni	hypothetical protein	0.0345	0.7614	0.7607
Trichomonas vaginalis	dullard protein, putative	0.0014	0.0137	0.1149
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0148	0.1237
Trichomonas vaginalis	conserved hypothetical protein	0.0014	0.0148	0.1237
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.1195	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0014	0.0148	0.1237
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0061	0.1195	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0061	0.1195	1
Leishmania major	DNA polymerase eta, putative	0.0061	0.1195	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	14.1254 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference

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: CHEMBL1306663

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 1215419