Detailed information for compound 1399200

Basic information

Technical information
  • TDR Targets ID: 1399200
  • Name: methyl 3-pyrimidin-2-yl-3,9-diazaspiro[5.5]un decane-9-carboxylate
  • MW: 290.361 | Formula: C15H22N4O2
  • H donors: 0 H acceptors: 3 LogP: 1.65 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N1CCC2(CC1)CCN(CC2)c1ncccn1
  • InChi: 1S/C15H22N4O2/c1-21-14(20)19-11-5-15(6-12-19)3-9-18(10-4-15)13-16-7-2-8-17-13/h2,7-8H,3-6,9-12H2,1H3
  • InChiKey: IKTXFVMZQNCZAK-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(2-pyrimidinyl)-3,9-diazaspiro[5.5]undecane-9-carboxylic acid methyl ester
  • 3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane-9-carboxylic acid methyl ester
  • NCGC00012059
  • PCOP-708192

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi EGF-like domain containing protein 0.005 0.0447 0.1612
Onchocerca volvulus Neurogenic locus notch homolog 0.005 0.0447 0.1069
Onchocerca volvulus 0.0231 0.2775 1
Onchocerca volvulus 0.005 0.0447 0.1069
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Schistosoma mansoni notch 0.005 0.0447 0.1553
Giardia lamblia High cysteine protein 0.005 0.0447 0.5
Onchocerca volvulus Peroxidase homolog 0.0231 0.2775 1
Brugia malayi Calcium binding EGF domain containing protein 0.005 0.0447 0.1612
Brugia malayi Animal haem peroxidase family protein 0.0231 0.2775 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0264 0.095
Echinococcus multilocularis musashi 0.0028 0.0169 0.015
Schistosoma mansoni hypothetical protein 0.005 0.0447 0.1553
Loa Loa (eye worm) animal heme peroxidase 0.0231 0.2775 1
Echinococcus multilocularis neurogenic locus notch protein 4 0.005 0.0447 0.0429
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0384 0.1323
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Echinococcus multilocularis peroxidasin 0.0231 0.2775 0.2761
Brugia malayi Animal haem peroxidase family protein 0.0231 0.2775 1
Echinococcus granulosus neurogenic locus protein delta 0.005 0.0447 0.0718
Loa Loa (eye worm) hypothetical protein 0.0052 0.0474 0.1709
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0261 0.0877
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Brugia malayi EGF-like domain containing protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.005 0.0447 0.1553
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Echinococcus multilocularis neurogenic locus protein delta 0.005 0.0447 0.0429
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Echinococcus multilocularis lamin dm0 0.0028 0.0169 0.015
Echinococcus multilocularis protein jagged 2 0.005 0.0447 0.0429
Schistosoma mansoni lamin 0.0028 0.0169 0.0542
Echinococcus granulosus slit 2 protein 0.005 0.0447 0.0718
Onchocerca volvulus 0.0231 0.2775 1
Schistosoma mansoni notch 0.005 0.0447 0.1553
Schistosoma mansoni laminin gamma-3 chain 0.005 0.0447 0.1553
Entamoeba histolytica hypothetical protein 0.0035 0.0261 0.5
Brugia malayi Peroxidasin 0.0231 0.2775 1
Brugia malayi notch-like transmembrane receptor 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0002 0.0007
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Echinococcus multilocularis protein jagged 1 0.005 0.0447 0.0429
Onchocerca volvulus 0.005 0.0447 0.1069
Schistosoma mansoni cell polarity protein 0.005 0.0447 0.1553
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Brugia malayi Animal haem peroxidase family protein 0.0231 0.2775 1
Entamoeba histolytica hypothetical protein 0.0035 0.0261 0.5
Onchocerca volvulus Slit protein homolog 0.005 0.0447 0.1069
Echinococcus granulosus protein jagged 1 0.005 0.0447 0.0718
Brugia malayi Phospholipase A2 family protein 0.0089 0.0953 0.3434
Echinococcus multilocularis neurogenic locus protein delta 0.005 0.0447 0.0429
Entamoeba histolytica hypothetical protein 0.0035 0.0261 0.5
Onchocerca volvulus Phospholipase A2 homolog 0.0089 0.0953 0.3008
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0384 0.0612
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0002 0.0007
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0384 0.1384
Echinococcus multilocularis lamin 0.0028 0.0169 0.015
Onchocerca volvulus Dual oxidase homolog 0.0231 0.2775 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.002 0.0071
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0384 0.1384
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Echinococcus granulosus neuropeptide s receptor 0.048 0.5977 1
Echinococcus granulosus protein jagged 2 0.005 0.0447 0.0718
Loa Loa (eye worm) animal heme peroxidase 0.0231 0.2775 1
Schistosoma mansoni lamin 0.0028 0.0169 0.0542
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.0027 0.0162 0.0585
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Brugia malayi Animal haem peroxidase family protein 0.0231 0.2775 1
Schistosoma mansoni slit 0.005 0.0447 0.1553
Schistosoma mansoni hypothetical protein 0.005 0.0447 0.1553
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0474 0.1709
Brugia malayi Calcium binding EGF domain containing protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0384 0.1323
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Schistosoma mansoni septate junction protein 0.005 0.0447 0.1553
Schistosoma mansoni hypothetical protein 0.005 0.0447 0.1553
Echinococcus multilocularis neurogenic locus notch protein 0.005 0.0447 0.0429
Echinococcus granulosus neurogenic locus notch protein 4 0.005 0.0447 0.0718
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Onchocerca volvulus Phospholipase A2 homolog 0.0089 0.0953 0.3008
Brugia malayi hypothetical protein 0.0231 0.2775 1
Schistosoma mansoni notch 0.005 0.0447 0.1553
Schistosoma mansoni hypothetical protein 0.005 0.0447 0.1553
Toxoplasma gondii EGF family domain-containing protein 0.005 0.0447 0.5
Echinococcus granulosus lamin 0.0028 0.0169 0.0251
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0474 0.1709
Echinococcus granulosus intermediate filament protein 0.0028 0.0169 0.0251
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Schistosoma mansoni hypothetical protein 0.005 0.0447 0.1553
Echinococcus granulosus delta-like protein 1 0.005 0.0447 0.0718
Echinococcus multilocularis neurogenic locus notch protein 0.005 0.0447 0.0429
Schistosoma mansoni hypothetical protein 0.0035 0.0264 0.0886
Echinococcus multilocularis neural cadherin 0.005 0.0447 0.0429
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Brugia malayi Blistered cuticle protein 3 0.0231 0.2775 1
Loa Loa (eye worm) animal heme peroxidase 0.0231 0.2775 1
Onchocerca volvulus 0.0231 0.2775 1
Brugia malayi Cadherin domain containing protein 0.005 0.0447 0.1612
Echinococcus granulosus peroxidasin 0.0231 0.2775 0.4625
Echinococcus granulosus neurogenic locus notch protein 0.005 0.0447 0.0718
Schistosoma mansoni hypothetical protein 0.005 0.0447 0.1553
Echinococcus multilocularis fat cadherin tumor suppressor 0.005 0.0447 0.0429
Echinococcus granulosus neuropeptide receptor A26 0.048 0.5977 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.0169 0.0542
Brugia malayi Calcium binding EGF domain containing protein 0.005 0.0447 0.1612
Brugia malayi Cadherin domain containing protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Echinococcus granulosus neurogenic locus notch protein 0.005 0.0447 0.0718
Echinococcus multilocularis neuropeptide receptor A26 0.048 0.5977 0.597
Brugia malayi Muscle positioning protein 4 0.005 0.0447 0.1612
Echinococcus granulosus notch 0.005 0.0447 0.0718
Onchocerca volvulus Neurogenic locus notch protein homolog 0.005 0.0447 0.1069
Echinococcus multilocularis slit 2 protein 0.005 0.0447 0.0429
Schistosoma mansoni hypothetical protein 0.005 0.0447 0.1553
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0169 0.0609
Onchocerca volvulus Peroxidase homolog 0.0231 0.2775 1
Loa Loa (eye worm) Notch2 0.005 0.0447 0.1612
Onchocerca volvulus 0.005 0.0447 0.1069
Echinococcus multilocularis neuropeptide s receptor 0.048 0.5977 0.597
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Echinococcus granulosus lamin dm0 0.0028 0.0169 0.0251
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.005 0.0447 0.1612
Entamoeba histolytica hypothetical protein 0.0035 0.0261 0.5
Echinococcus granulosus protein jagged 2 0.005 0.0447 0.0718
Onchocerca volvulus Chorion peroxidase homolog 0.0231 0.2775 1
Schistosoma mansoni notch 0.005 0.0447 0.1553
Schistosoma mansoni notch 0.005 0.0447 0.1553
Onchocerca volvulus 0.005 0.0447 0.1069
Echinococcus multilocularis notch 0.005 0.0447 0.0429
Loa Loa (eye worm) hypothetical protein 0.0035 0.0264 0.095
Loa Loa (eye worm) blistered cuticle protein 3 0.0231 0.2775 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.002 0.0071
Onchocerca volvulus Peroxidasin homolog 0.0231 0.2775 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0384 0.1323
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Schistosoma mansoni notch 0.005 0.0447 0.1553
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0261 0.0242
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.002 0.0071
Echinococcus granulosus protein jagged 1 0.005 0.0447 0.0718
Loa Loa (eye worm) hypothetical protein 0.0089 0.0953 0.3434
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Brugia malayi GCC2 and GCC3 family protein 0.005 0.0447 0.1612
Brugia malayi EGF-like domain containing protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.002 0.0071
Loa Loa (eye worm) notch protein 0.005 0.0447 0.1612
Loa Loa (eye worm) animal heme peroxidase 0.0231 0.2775 1
Echinococcus granulosus fibropellin Ia 0.005 0.0447 0.0718
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0384 0.0365
Schistosoma mansoni peroxidasin 0.0231 0.2775 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0169 0.0609
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0261 0.0406
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Brugia malayi EGF-like domain containing protein 0.005 0.0447 0.1612
Onchocerca volvulus Putative cubilin 0.005 0.0447 0.1069
Brugia malayi EGF-like domain containing protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Loa Loa (eye worm) hypothetical protein 0.005 0.0447 0.1612
Schistosoma mansoni hypothetical protein 0.0035 0.0261 0.0877
Echinococcus granulosus neural cadherin 0.005 0.0447 0.0718
Echinococcus multilocularis fibropellin Ia 0.005 0.0447 0.0429
Brugia malayi Animal haem peroxidase family protein 0.0231 0.2775 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0169 0.0609
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0384 0.0365
Loa Loa (eye worm) hypothetical protein 0.0028 0.0169 0.0609
Loa Loa (eye worm) hypothetical protein 0.0231 0.2775 1
Brugia malayi EGF-like domain containing protein 0.005 0.0447 0.1612
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0384 0.0612
Brugia malayi hypothetical protein 0.0035 0.0261 0.0942
Brugia malayi Delta serrate ligand family protein 0.005 0.0447 0.1612
Brugia malayi intermediate filament protein 0.0028 0.0169 0.0609
Onchocerca volvulus Peroxidasin homolog 0.0231 0.2775 1
Onchocerca volvulus 0.005 0.0447 0.1069
Loa Loa (eye worm) hypothetical protein 0.0089 0.0953 0.3434
Brugia malayi EGF-like domain containing protein 0.005 0.0447 0.1612
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0474 0.1709
Echinococcus multilocularis protein jagged 1 0.005 0.0447 0.0429
Schistosoma mansoni peroxidasin 0.0231 0.2775 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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.