Detailed information for compound 1421371

Basic information

Technical information
  • TDR Targets ID: 1421371
  • Name: 1-[3-[(E)-2-cyano-3-(cyclohexylamino)-3-oxopr op-1-enyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]p iperidine-4-carboxamide
  • MW: 448.518 | Formula: C24H28N6O3
  • H donors: 2 H acceptors: 4 LogP: 1.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\c1c(nc2n(c1=O)cccc2)N1CCC(CC1)C(=O)N)/C(=O)NC1CCCCC1
  • InChi: 1S/C24H28N6O3/c25-15-17(23(32)27-18-6-2-1-3-7-18)14-19-22(29-12-9-16(10-13-29)21(26)31)28-20-8-4-5-11-30(20)24(19)33/h4-5,8,11,14,16,18H,1-3,6-7,9-10,12-13H2,(H2,26,31)(H,27,32)/b17-14+
  • InChiKey: MRQTWHGPMYVRJT-SAPNQHFASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[3-[(E)-2-cyano-3-(cyclohexylamino)-3-oxo-prop-1-enyl]-4-oxo-pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
  • 1-[3-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-4-oxo-2-pyrido[1,2-a]pyrimidinyl]-4-piperidinecarboxamide
  • 1-[3-[(E)-2-cyano-3-(cyclohexylamino)-3-keto-prop-1-enyl]-4-keto-pyrido[1,2-a]pyrimidin-2-yl]isonipecotamide
  • STOCK3S-52588
  • ZINC02207389

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) transcription factor SMAD2 0.0592 0.5611 0.8904
Brugia malayi Latrophilin receptor protein 2 0.0206 0.1252 0.1986
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0326 0.2601 0.4128
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0206 0.1252 0.1252
Leishmania major hypothetical protein, conserved 0.0152 0.0636 1
Schistosoma mansoni hypothetical protein 0.0206 0.1252 0.3157
Plasmodium vivax ataxin-2 like protein, putative 0.0152 0.0636 1
Echinococcus granulosus tar DNA binding protein 0.0326 0.2601 1
Toxoplasma gondii LsmAD domain-containing protein 0.0152 0.0636 1
Brugia malayi MH2 domain containing protein 0.0592 0.5611 0.8904
Schistosoma mansoni tar DNA-binding protein 0.0326 0.2601 0.6561
Schistosoma mansoni hypothetical protein 0.0206 0.1252 0.3157
Schistosoma mansoni tar DNA-binding protein 0.0326 0.2601 0.6561
Brugia malayi latrophilin 2 splice variant baaae 0.0446 0.3964 0.6291
Brugia malayi RNA binding protein 0.0326 0.2601 0.4128
Trypanosoma cruzi PAB1-binding protein , putative 0.0152 0.0636 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0206 0.1252 0.4812
Loa Loa (eye worm) hypothetical protein 0.0206 0.1252 0.1986
Brugia malayi hypothetical protein 0.0152 0.0636 0.1009
Schistosoma mansoni tar DNA-binding protein 0.0326 0.2601 0.6561
Loa Loa (eye worm) hypothetical protein 0.0653 0.6302 1
Trypanosoma brucei PAB1-binding protein , putative 0.0152 0.0636 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0592 0.5611 0.8904
Plasmodium falciparum ataxin-2 like protein, putative 0.0152 0.0636 1
Loa Loa (eye worm) RNA binding protein 0.0326 0.2601 0.4128
Schistosoma mansoni hypothetical protein 0.0206 0.1252 0.3157
Loa Loa (eye worm) latrophilin receptor protein 2 0.0206 0.1252 0.1986
Schistosoma mansoni hypothetical protein 0.0206 0.1252 0.3157
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0653 0.6302 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0152 0.0636 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0653 0.6302 1
Brugia malayi RNA recognition motif domain containing protein 0.0326 0.2601 0.4128
Loa Loa (eye worm) TAR-binding protein 0.0326 0.2601 0.4128
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0206 0.1252 0.1986
Schistosoma mansoni tar DNA-binding protein 0.0326 0.2601 0.6561
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0653 0.6302 1
Echinococcus granulosus GPCR family 2 0.0206 0.1252 0.4812
Schistosoma mansoni tar DNA-binding protein 0.0326 0.2601 0.6561
Brugia malayi hypothetical protein 0.0098 0.0026 0.0041
Plasmodium falciparum ataxin-2 like protein, putative 0.0152 0.0636 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.0636 0.1009
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0096 0 0.5
Schistosoma mansoni hypothetical protein 0.0446 0.3964 1
Echinococcus multilocularis GPCR, family 2 0.0206 0.1252 0.1252
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0206 0.1252 0.4812
Brugia malayi TAR-binding protein 0.0326 0.2601 0.4128
Loa Loa (eye worm) hypothetical protein 0.0446 0.3964 0.6291
Echinococcus multilocularis tar DNA binding protein 0.0326 0.2601 0.2601
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0206 0.1252 0.1252

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5774 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) 18.526 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) 54.9151 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: V1B Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] ChEMBL. No reference
Potency (functional) 61.6157 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: RXFP2 Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2676, AID2703, AID489012] ChEMBL. No reference
Potency (functional) 69.134 uM PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1: THP1 Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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