TDR Targets

Basic information

Technical information

TDR Targets ID: 1376951
Name: 1-tert-butyl-5-(2-oxo-2-pyrrolidin-1-ylethyl) pyrazolo[4,5-e]pyrimidin-4-one
MW: 303.36 | Formula: C15H21N5O2
H donors: 0 H acceptors: 3 LogP: 0.44 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCCC1)Cn1cnc2c(c1=O)cnn2C(C)(C)C
InChi: 1S/C15H21N5O2/c1-15(2,3)20-13-11(8-17-20)14(22)19(10-16-13)9-12(21)18-6-4-5-7-18/h8,10H,4-7,9H2,1-3H3
InChiKey: OFGNRKWECZIFSY-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-tert-butyl-5-(2-oxo-2-pyrrolidin-1-yl-ethyl)pyrazolo[4,5-e]pyrimidin-4-one
1-tert-butyl-5-(2-oxo-2-1-pyrrolidinylethyl)-4-pyrazolo[4,5-e]pyrimidinone
1-tert-butyl-5-(2-keto-2-pyrrolidin-1-yl-ethyl)pyrazolo[4,5-e]pyrimidin-4-one
MLS000684788
SMR000323309
ZINC04166198

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642

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
Onchocerca volvulus		0.0207	0.1141	0.1898
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0207	0.1141	0.1736
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.0261	0.1494	0.349
Brugia malayi	hypothetical protein	0.0325	0.1917	0.2916
Brugia malayi	ADAM-TS Spacer 1 family protein	0.0041	0.0041	0.0063
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.096	0.6121	0.5
Echinococcus granulosus	disintegrin and metalloproteinase	0.0055	0.0135	0.0122
Onchocerca volvulus		0.0088	0.0355	0.0591
Loa Loa (eye worm)	hypothetical protein	0.0518	0.3197	0.4297
Loa Loa (eye worm)	matrixin family protein	0.1029	0.6573	0.8835
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.035	0.2087	0.4874
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.096	0.6121	0.5
Echinococcus multilocularis	adam	0.0096	0.0405	0.0393
Brugia malayi	Matrixin family protein	0.0426	0.2584	0.3931
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0041	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0355	0.0478
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0257	0.06
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0552	0.3421	0.7989
Onchocerca volvulus		0.0207	0.1141	0.1898
Onchocerca volvulus		0.0426	0.2584	0.4299
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0556	0.0747
Brugia malayi	hypothetical protein	0.0119	0.0556	0.0846
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0355	0.0478
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0119	0.0556	0.0747
Brugia malayi	Matrixin family protein	0.0426	0.2584	0.3931
Onchocerca volvulus		0.0207	0.1141	0.1898
Brugia malayi	LBP / BPI / CETP family, N-terminal domain containing protein	0.0207	0.1141	0.1736
Brugia malayi	Dihydrofolate reductase	0.0278	0.161	0.2449
Echinococcus granulosus	thymidylate synthase	0.0682	0.4282	0.4274
Echinococcus multilocularis	dihydrofolate reductase	0.0278	0.161	0.1599
Onchocerca volvulus	Matrilysin homolog	0.0426	0.2584	0.4299
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.1547	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0041	0.0056
Loa Loa (eye worm)	reprolysin	0.0055	0.0135	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0556	0.0747
Brugia malayi	hypothetical protein	0.0088	0.0355	0.0541
Brugia malayi	ADAMTS-like protease	0.0041	0.0041	0.0063
Loa Loa (eye worm)	hypothetical protein	0.0426	0.2584	0.3473
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0055	0.0135	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0426	0.2584	0.3473
Mycobacterium tuberculosis	Hypothetical protein	0.0325	0.1917	0.1148
Schistosoma mansoni	cpg binding protein	0.0037	0.0013	0.0031
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0119	0.0556	0.0846
Onchocerca volvulus		0.0207	0.1141	0.1898
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0119	0.0556	0.0747
Brugia malayi	angiogenesis inhibito	0.0041	0.0041	0.0063
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0682	0.4282	1
Brugia malayi	Disintegrin family protein	0.0055	0.0135	0.0205
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0119	0.0556	0.0846
Echinococcus multilocularis	disintegrin and metalloproteinase	0.0055	0.0135	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0135	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0426	0.2584	0.3473
Mycobacterium leprae	PROBABLE HYDROLASE	0.0518	0.3197	0.5942
Echinococcus granulosus	adam	0.0096	0.0405	0.0393
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0119	0.0556	0.0846
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0518	0.3197	0.5942
Brugia malayi	thymidylate synthase	0.0682	0.4282	0.6513
Loa Loa (eye worm)	thymidylate synthase	0.0682	0.4282	0.5754
Brugia malayi	LBP/BPI	0.0088	0.0355	0.0541
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0096	0.0405	0.0946
Onchocerca volvulus		0.0207	0.1141	0.1898
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0041	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0355	0.0478
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0346	0.2061	0.2051
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0556	0.0747
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.096	0.6121	1
Trichomonas vaginalis	conserved hypothetical protein	0.0325	0.1917	1
Loa Loa (eye worm)	LBP/BPI/CETP family domain-containing protein	0.0207	0.1141	0.1533
Brugia malayi	hypothetical protein	0.0096	0.0405	0.0616
Schistosoma mansoni	dihydrofolate reductase	0.0278	0.161	0.376
Echinococcus granulosus	dihydrofolate reductase	0.0278	0.161	0.1599
Loa Loa (eye worm)	hypothetical protein	0.116	0.744	1
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.0261	0.1494	0.1483
Echinococcus multilocularis	thymidylate synthase	0.0682	0.4282	0.4274
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.096	0.6121	0.5
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0556	0.0747
Schistosoma mansoni	dihydroceramide desaturase	0.0055	0.0135	0.0314
Mycobacterium ulcerans	thymidylate synthase	0.0682	0.4282	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0944	0.6011	1
Echinococcus multilocularis	adam 17 protease	0.0552	0.3421	0.3412
Echinococcus granulosus	adam 17 protease	0.0607	0.3785	0.3776
Schistosoma mansoni	hypothetical protein	0.0603	0.376	0.8782
Brugia malayi	dihydrofolate reductase family protein	0.0278	0.161	0.2449
Onchocerca volvulus		0.0207	0.1141	0.1898
Brugia malayi	Matrixin family protein	0.1029	0.6573	1
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.096	0.6121	1
Brugia malayi	LBP / BPI / CETP family, C-terminal domain containing protein	0.0207	0.1141	0.1736
Onchocerca volvulus		0.0207	0.1141	0.1898
Brugia malayi	metalloprotease disintegrin 16 with thrombospondin type I motif	0.0261	0.1494	0.2273
Brugia malayi	Matrixin family protein	0.0426	0.2584	0.3931
Loa Loa (eye worm)	dihydrofolate reductase	0.0278	0.161	0.2164
Loa Loa (eye worm)	hypothetical protein	0.0207	0.1141	0.1533
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0355	0.0478
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0055	0.0135	0.0314
Onchocerca volvulus	Matrilysin homolog	0.0944	0.6011	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0682	0.4282	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0556	0.0747
Onchocerca volvulus		0.0682	0.4282	0.7123
Echinococcus multilocularis	subfamily M12B unassigned peptidase	0.0055	0.0135	0.0122
Loa Loa (eye worm)	matrix metalloproteinase	0.0426	0.2584	0.3473
Schistosoma mansoni	cpg binding protein	0.0037	0.0013	0.0031
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0346	0.2061	0.2051
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0518	0.3197	0.4864
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.0261	0.1494	0.1483
Chlamydia trachomatis	dihydrofolate reductase	0.0278	0.161	0.5
Onchocerca volvulus		0.0119	0.0556	0.0925
Onchocerca volvulus		0.0207	0.1141	0.1898
Brugia malayi	hypothetical protein	0.0119	0.0556	0.0846
Onchocerca volvulus		0.0119	0.0556	0.0925
Onchocerca volvulus		0.0603	0.376	0.6255
Brugia malayi	Hemopexin family protein	0.0603	0.376	0.572
Brugia malayi	Matrixin family protein	0.0426	0.2584	0.3931
Loa Loa (eye worm)	matrixin family protein	0.0944	0.6011	0.8078
Mycobacterium ulcerans	hydrolase	0.0518	0.3197	0.5942
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.096	0.6121	0.5
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0426	0.2584	0.6036
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0682	0.4282	1
Echinococcus granulosus	subfamily M12B unassigned peptidase	0.0055	0.0135	0.0122

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 1 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

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: CHEMBL1510176

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 1376951