Detailed information for compound 1556042

Basic information

Technical information
  • TDR Targets ID: 1556042
  • Name: methyl (E)-2-cyano-3-[2-[4-(4-methoxyphenyl)p iperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyr imidin-3-yl]prop-2-enoate
  • MW: 459.497 | Formula: C25H25N5O4
  • H donors: 0 H acceptors: 3 LogP: 2.61 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N1CCN(CC1)c1nc2c(C)cccn2c(=O)c1/C=C(/C(=O)OC)\C#N
  • InChi: 1S/C25H25N5O4/c1-17-5-4-10-30-22(17)27-23(21(24(30)31)15-18(16-26)25(32)34-3)29-13-11-28(12-14-29)19-6-8-20(33-2)9-7-19/h4-10,15H,11-14H2,1-3H3/b18-15+
  • InChiKey: WWLUBOUXVJSGTD-OBGWFSINSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 2-cyano-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
  • methyl (E)-2-cyano-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
  • methyl 2-cyano-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enoate
  • (E)-2-cyano-3-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]prop-2-enoic acid methyl ester
  • 2-cyano-3-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]prop-2-enoic acid methyl ester
  • (E)-2-cyano-3-[4-keto-2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-pyrido[1,2-a]pyrimidin-3-yl]acrylic acid methyl ester
  • 2-cyano-3-[4-keto-2-[4-(4-methoxyphenyl)piperazin-1-yl]-9-methyl-pyrido[1,2-a]pyrimidin-3-yl]acrylic acid methyl ester
  • STOCK3S-46147

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni bromodomain containing 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
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
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
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_129545 All targets in OG5_129545
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis peregrin 0.0038 0.1455 0.1231
Echinococcus granulosus lysine specific demethylase 5A 0.0045 0.2213 0.2009
Loa Loa (eye worm) hypothetical protein 0.0037 0.1334 0.1993
Schistosoma mansoni bromodomain containing protein 0.0076 0.5698 0.7722
Onchocerca volvulus 0.0037 0.1334 0.1137
Schistosoma mansoni chromobox protein 0.0084 0.6551 0.8879
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2044 0.1835
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1138 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0045 0.2213 0.3307
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0255 0.0346
Loa Loa (eye worm) hypothetical protein 0.0085 0.6692 1
Brugia malayi PHD-finger family protein 0.0035 0.1138 0.0601
Brugia malayi chromobox protein homolog 3 0.0047 0.2461 0.2004
Loa Loa (eye worm) hypothetical protein 0.0047 0.2461 0.3678
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.2664 0.2472
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.2857 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.7378 1
Schistosoma mansoni chromobox protein 0.0084 0.6551 0.8879
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.5219 0.5094
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.6551 0.979
Brugia malayi Bromodomain containing protein 0.0091 0.7263 0.7097
Echinococcus multilocularis chromobox protein 1 0.0084 0.6551 0.6461
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.1138 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.2213 0.2999
Echinococcus granulosus jumonji domain containing protein 0.0049 0.2664 0.2472
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2044 0.1835
Echinococcus granulosus chromobox protein 1 0.0084 0.6551 0.6461
Loa Loa (eye worm) hypothetical protein 0.0052 0.2941 0.4395
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.1138 0.0906
Loa Loa (eye worm) hypothetical protein 0.0035 0.1138 0.1701
Loa Loa (eye worm) hypothetical protein 0.0046 0.237 0.3541
Giardia lamblia PHD finger protein 15 0.0035 0.1138 0.5
Trichomonas vaginalis chromobox protein, putative 0.0051 0.2857 0.3419
Echinococcus granulosus peregrin 0.0038 0.1455 0.1231
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.5286 0.7899
Loa Loa (eye worm) hypothetical protein 0.006 0.3921 0.5859
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.2461 0.2714
Plasmodium vivax hypothetical protein, conserved 0.0035 0.1138 0.5
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.1138 0.1543
Brugia malayi Heterochromatin protein 1 0.0084 0.6551 0.6342
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.1138 0.0906
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.5219 0.5094
Echinococcus multilocularis chromobox protein 1 0.0084 0.6551 0.6461
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.2213 0.2999
Plasmodium falciparum phd finger protein, putative 0.0035 0.1138 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.2461 0.2714
Trichomonas vaginalis chromobox protein, putative 0.0051 0.2857 0.3419
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 1 1
Echinococcus granulosus chromobox protein 1 0.0084 0.6551 0.6461
Schistosoma mansoni hypothetical protein 0.0035 0.1138 0.1543
Brugia malayi Bromodomain containing protein 0.0046 0.236 0.1897
Brugia malayi jmjC domain containing protein 0.0045 0.2213 0.1741
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.1138 0.1701
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.1958 0.1747
Trichomonas vaginalis chromobox protein, putative 0.0084 0.6551 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.2686 0.4014
Trichomonas vaginalis chromobox protein, putative 0.0084 0.6551 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.2461 0.7695
Brugia malayi Bromodomain containing protein 0.0038 0.1455 0.0937

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 39.8107 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) 56.2341 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) 125.8925 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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

Bibliographic References

No literature references available for this target.

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