Detailed information for compound 1266555
Basic information
Technical information
- TDR Targets ID: 1266555
- Name: 4-pyrimidin-2-yl-4,9-diazaspiro[5.5]undecane
- MW: 232.325 | Formula: C13H20N4
-
H donors: 1
H acceptors: 2
LogP: 1.32
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: N1CCC2(CC1)CCCN(C2)c1ncccn1
- InChi: 1S/C13H20N4/c1-3-13(4-8-14-9-5-13)11-17(10-1)12-15-6-2-7-16-12/h2,6-7,14H,1,3-5,8-11H2
- InChiKey: KYLZAOANKNRGIM-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 4-(2-pyrimidinyl)-4,9-diazaspiro[5.5]undecane
- NCGC00012252
- PCOP-771723
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 2 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily D, polypeptide 6 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 2, subfamily D, polypeptide 6 | 497 aa | 425 aa | 32.0 % |
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0258 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0136 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0136 | 0.1071 | 0.1071 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0258 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0136 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0258 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0136 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0258 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0258 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0258 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0258 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0258 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0258 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0258 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0258 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0258 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0136 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0258 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0258 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0136 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0258 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0258 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0258 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0258 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0258 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0136 | 0.1071 | 0.1071 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0136 | 0.1071 | 0.1071 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0258 | 1 | 1 |
| Onchocerca volvulus | 0.0258 | 1 | 1 | |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0136 | 0.1071 | 0.1071 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0258 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0258 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0136 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.0136 | 0.1071 | 0.1071 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0258 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0258 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0258 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0258 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0258 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0258 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0136 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0258 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0258 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0258 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0136 | 0.1071 | 0.1071 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0258 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0258 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0258 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0258 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0136 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0136 | 0.1071 | 0.1071 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0258 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0258 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0258 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0258 | 1 | 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-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) | = 1.995262315 uM | 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) | = 12.58925412 uM | 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) | = 1.9953 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | 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.
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: CHEMBL1360740
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.