Detailed information for compound 1338065

Basic information

Technical information
  • TDR Targets ID: 1338065
  • Name: 1-[3-[2-cyano-3-[(1,1-dioxothiolan-3-yl)amino ]-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2- a]pyrimidin-2-yl]piperidine-4-carboxamide
  • MW: 498.555 | Formula: C23H26N6O5S
  • H donors: 2 H acceptors: 6 LogP: -0.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\c1c(nc2n(c1=O)cccc2C)N1CCC(CC1)C(=O)N)/C(=O)NC1CCS(=O)(=O)C1
  • InChi: 1S/C23H26N6O5S/c1-14-3-2-7-29-20(14)27-21(28-8-4-15(5-9-28)19(25)30)18(23(29)32)11-16(12-24)22(31)26-17-6-10-35(33,34)13-17/h2-3,7,11,15,17H,4-6,8-10,13H2,1H3,(H2,25,30)(H,26,31)/b16-11+
  • InChiKey: IEUXRJCXIVQKQL-LFIBNONCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[3-[(E)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxoprop-1-enyl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
  • 1-[3-[2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-prop-1-enyl]-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
  • 1-[3-[(E)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-prop-1-enyl]-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
  • 1-[3-[2-cyano-3-[(1,1-dioxo-3-thiolanyl)amino]-3-oxoprop-1-enyl]-9-methyl-4-oxo-2-pyrido[1,2-a]pyrimidinyl]-4-piperidinecarboxamide
  • 1-[3-[(E)-2-cyano-3-[(1,1-dioxo-3-thiolanyl)amino]-3-oxoprop-1-enyl]-9-methyl-4-oxo-2-pyrido[1,2-a]pyrimidinyl]-4-piperidinecarboxamide
  • 1-[3-[(E)-2-cyano-3-[(1,1-diketothiolan-3-yl)amino]-3-keto-prop-1-enyl]-4-keto-9-methyl-pyrido[1,2-a]pyrimidin-2-yl]isonipecotamide
  • 1-[3-[2-cyano-3-[(1,1-diketothiolan-3-yl)amino]-3-keto-prop-1-enyl]-4-keto-9-methyl-pyrido[1,2-a]pyrimidin-2-yl]isonipecotamide
  • 1-{3-[(E)-2-Cyano-2-(1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylcarbamoyl)-vinyl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}-piperidine-4-carboxylic acid amide
  • MLS000580356
  • SMR000220630

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.783 0.7824
Schistosoma mansoni protein phosphatase 2C 0.0019 0.0025 0.0025
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1338 0.1317
Loa Loa (eye worm) hypothetical protein 0.0046 0.1497 0.1697
Schistosoma mansoni jumonji domain containing protein 0.0019 0.0025 0.0025
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0021 0.0149 0.0124
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0114 0.0114
Schistosoma mansoni phd/f-box containing protein 0.0019 0.0025 0.0025
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0114 0.0114
Schistosoma mansoni thyroid hormone receptor 0.0164 0.783 0.783
Loa Loa (eye worm) hypothetical protein 0.0085 0.3595 0.4117
Schistosoma mansoni zinc finger protein 0.0024 0.0277 0.0277
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0.0025 0.5
Schistosoma mansoni phosphatidylserine receptor 0.0019 0.0025 0.0025
Echinococcus granulosus muscleblind protein 0.018 0.8698 0.8695
Schistosoma mansoni bromodomain containing protein 0.0076 0.3113 0.3113
Leishmania major hypothetical protein, conserved 0.0019 0.0025 1
Echinococcus multilocularis muscleblind protein 0.018 0.8698 0.8695
Brugia malayi PHD-finger family protein 0.003 0.0624 0.069
Brugia malayi jmjC domain containing protein 0.0073 0.2947 0.3369
Loa Loa (eye worm) hypothetical protein 0.0049 0.165 0.1874
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0021 0.0149 0.0124
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0025 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1338 0.1317
Schistosoma mansoni hypothetical protein 0.0152 0.7174 0.7174
Loa Loa (eye worm) hypothetical protein 0.0052 0.1774 0.2017
Echinococcus multilocularis muscleblind protein 1 0.018 0.8698 0.8695
Schistosoma mansoni hypothetical protein 0.0025 0.0346 0.0346
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0114 0.0089
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0019 0.0025 0.0025
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.2823 0.2805
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0114 0.0089
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.288 0.2863
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.7174 0.7167
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0019 0.0025 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0114 0.0089
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0114 0.0089
Echinococcus multilocularis zinc finger protein 0.0024 0.0277 0.0253
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.047 0.0446
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.7174 0.7167
Loa Loa (eye worm) hypothetical protein 0.018 0.8698 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0019 0.0025 1
Echinococcus granulosus zinc finger protein 0.0024 0.0277 0.0253
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.047 0.0446
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0019 0.0025 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.2947 0.2947
Loa Loa (eye worm) hypothetical protein 0.018 0.8698 1
Echinococcus multilocularis geminin 0.0205 1 1
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0154 0.0148
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni jumonji domain containing protein 0.0071 0.2823 0.2823
Schistosoma mansoni hypothetical protein 0.0205 1 1
Plasmodium vivax JmjC domain containing protein 0.0019 0.0025 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.2823 0.2805
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.047 0.047
Brugia malayi Muscleblind-like protein 0.018 0.8698 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0114 0.0102
Schistosoma mansoni jumonji/arid domain-containing protein 0.0073 0.2947 0.2947
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.2947 0.3369
Brugia malayi jmjC domain containing protein 0.0071 0.2823 0.3226
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0019 0.0025 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0073 0.2947 0.2929
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0114 0.0114
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0114 0.0114
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0346 0.037
Schistosoma mansoni thyroid hormone receptor 0.0164 0.783 0.783
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.288 0.2863
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.2823 0.2805
Brugia malayi Bromodomain containing protein 0.0046 0.1492 0.1692
Brugia malayi Bromodomain containing protein 0.0091 0.3873 0.4437

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0003 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (binding) = 1.5849 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 (binding) 3.1623 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 28.1838 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 Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 56.2341 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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

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.