Detailed information for compound 1411836
Basic information
Technical information
- TDR Targets ID: 1411836
- Name: 3-cyclohexyl-6-[4-(phenylmethyl)piperidin-1-y l]-1H-pyrimidine-2,4-dione
- MW: 367.485 | Formula: C22H29N3O2
-
H donors: 1
H acceptors: 2
LogP: 4.05
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=c1cc([nH]c(=O)n1C1CCCCC1)N1CCC(CC1)Cc1ccccc1
- InChi: 1S/C22H29N3O2/c26-21-16-20(23-22(27)25(21)19-9-5-2-6-10-19)24-13-11-18(12-14-24)15-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2,(H,23,27)
- InChiKey: KQGLOYUMFACIJS-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 3-cyclohexyl-6-[4-(phenylmethyl)-1-piperidyl]-1H-pyrimidine-2,4-dione
- 3-cyclohexyl-6-[4-(phenylmethyl)-1-piperidinyl]-1H-pyrimidine-2,4-dione
- 6-[4-(benzyl)-1-piperidyl]-3-cyclohexyl-uracil
- SMR000029963
- 6-(4-benzylpiperidin-1-yl)-3-cyclohexylpyrimidine-2,4(1H,3H)-dione
- MLS000094377
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 9 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No references |
| Homo sapiens | aldehyde dehydrogenase 1 family, member A1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 % |
| Mycobacterium tuberculosis | Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 | aldehyde dehydrogenase 1 family, member A1 | 501 aa | 456 aa | 33.3 % |
| Mycobacterium tuberculosis | Probable cytochrome P450 136 Cyp136 | cytochrome P450, family 2, subfamily C, polypeptide 9 | 490 aa | 441 aa | 21.8 % |
| 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 % |
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | geminin | 0.0205 | 0.4669 | 0.4669 |
| Toxoplasma gondii | aldehyde dehydrogenase | 0.0073 | 0.1227 | 0.5 |
| Echinococcus granulosus | aldehyde dehydrogenase mitochondrial | 0.0073 | 0.1227 | 0.1227 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.4669 | 0.4669 |
| Echinococcus multilocularis | aldehyde dehydrogenase, mitochondrial | 0.0073 | 0.1227 | 0.1227 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.4669 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0059 | 0.0849 | 0.113 |
| Loa Loa (eye worm) | tumor suppressor | 0.0313 | 0.7514 | 1 |
| Schistosoma mansoni | cellular tumor antigen P53 | 0.006 | 0.0871 | 0.1866 |
| Onchocerca volvulus | 0.006 | 0.0871 | 0.5 | |
| Mycobacterium tuberculosis | Probable aldehyde dehydrogenase | 0.0073 | 0.1227 | 0.5 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1227 | 0.2629 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1227 | 0.5 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1227 | 0.5 |
| Echinococcus multilocularis | tumor protein p63 | 0.0408 | 1 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0059 | 0.0849 | 0.113 |
| Brugia malayi | tumor suppressor. | 0.0313 | 0.7514 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0871 | 0.1159 |
| Schistosoma mansoni | aldehyde dehydrogenase | 0.0073 | 0.1227 | 0.2629 |
| Leishmania major | aldehyde dehydrogenase, mitochondrial precursor | 0.0073 | 0.1227 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.4669 | 1 |
| Mycobacterium ulcerans | aldehyde dehydrogenase | 0.0073 | 0.1227 | 0.5 |
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-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 3.16227766 uM | 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) | = 3.548133892 uM | 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) | = 12.58925412 uM | 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 |
| Potency (functional) | = 0.005 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] | ChEMBL. | No reference |
| Potency (functional) | = 3.1623 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 |
| Potency (functional) | 7.0795 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) | 11.6891 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) | 11.6891 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) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] | ChEMBL. | No reference |
| Potency (functional) | = 50.1187 um | PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] | 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.
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: CHEMBL1548380
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.