Detailed information for compound 905574
Basic information
Technical information
- TDR Targets ID: 905574
- Name: N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl] methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8- a]azepin-4-yl)piperidine-3-carboxamide
- MW: 519.657 | Formula: C29H38FN7O
-
H donors: 1
H acceptors: 4
LogP: 3.73
Rotable bonds: 7
Rule of 5 violations (Lipinski): 2 - SMILES: Fc1ccc(cc1)CN1CCC(CC1)CNC(=O)C1CCCN(C1)c1ncnc2c1nc1n2CCCCC1
- InChi: 1S/C29H38FN7O/c30-24-9-7-22(8-10-24)18-35-15-11-21(12-16-35)17-31-29(38)23-5-4-13-36(19-23)27-26-28(33-20-32-27)37-14-3-1-2-6-25(37)34-26/h7-10,20-21,23H,1-6,11-19H2,(H,31,38)
- InChiKey: DEXMERXBSHOVDT-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[[1-[(4-fluorophenyl)methyl]-4-piperidyl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
- N-[[1-[(4-fluorophenyl)methyl]-4-piperidinyl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)-3-piperidinecarboxamide
- N-[[1-(4-fluorobenzyl)-4-piperidyl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)nipecotamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | SMAD family member 2 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Loa Loa (eye worm) | MH2 domain-containing protein | Get druggable targets OG5_131716 | All targets in OG5_131716 |
| Loa Loa (eye worm) | transcription factor SMAD2 | Get druggable targets OG5_131716 | All targets in OG5_131716 |
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Brugia malayi | MH2 domain containing protein | SMAD family member 2 | 467 aa | 405 aa | 31.6 % |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.0246 | 0.0182 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0144 | 0.0755 | 0.0694 |
| Loa Loa (eye worm) | hexokinase type II | 0.1669 | 1 | 1 |
| Onchocerca volvulus | 0.1669 | 1 | 1 | |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0041 | 0.013 | 0.013 |
| Plasmodium vivax | hexokinase, putative | 0.1669 | 1 | 1 |
| Loa Loa (eye worm) | hexokinase | 0.1669 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.0246 | 0.0246 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0144 | 0.0755 | 0.0694 |
| Brugia malayi | Hexokinase family protein | 0.0516 | 0.3012 | 0.3012 |
| Loa Loa (eye worm) | hypothetical protein | 0.0531 | 0.3098 | 0.3053 |
| Echinococcus multilocularis | hexokinase | 0.1669 | 1 | 0.5 |
| Loa Loa (eye worm) | hexokinase | 0.1669 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0065 | 0.0065 |
| Loa Loa (eye worm) | hexokinase | 0.0516 | 0.3012 | 0.2966 |
| Echinococcus granulosus | hexokinase | 0.1669 | 1 | 0.5 |
| Leishmania major | hexokinase, putative | 0.1669 | 1 | 1 |
| Loa Loa (eye worm) | hexokinase | 0.1047 | 0.6229 | 0.6204 |
| Entamoeba histolytica | hexokinase 2 | 0.1669 | 1 | 0.5 |
| Echinococcus granulosus | hexokinase | 0.1669 | 1 | 0.5 |
| Echinococcus granulosus | hexokinase | 0.1669 | 1 | 0.5 |
| Onchocerca volvulus | 0.1669 | 1 | 1 | |
| Trypanosoma brucei | hexokinase, putative | 0.1669 | 1 | 1 |
| Trypanosoma brucei | hexokinase | 0.1669 | 1 | 1 |
| Echinococcus multilocularis | hexokinase | 0.1669 | 1 | 0.5 |
| Trypanosoma cruzi | hexokinase, putative | 0.1669 | 1 | 1 |
| Brugia malayi | Hexokinase family protein | 0.1047 | 0.6229 | 0.6229 |
| Plasmodium falciparum | hexokinase | 0.1669 | 1 | 1 |
| Echinococcus granulosus | hexokinase type 2 | 0.1669 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1138 | 0.6783 | 0.6762 |
| Entamoeba histolytica | hexokinase 1 | 0.1669 | 1 | 0.5 |
| Brugia malayi | MH2 domain containing protein | 0.0144 | 0.0755 | 0.0755 |
| Trypanosoma brucei | hexokinase | 0.1669 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0531 | 0.3098 | 0.3053 |
| Leishmania major | hexokinase, putative | 0.1669 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.0246 | 0.0246 |
| Echinococcus multilocularis | hexokinase | 0.1669 | 1 | 0.5 |
| Echinococcus multilocularis | hexokinase type 2 | 0.1669 | 1 | 0.5 |
| Trypanosoma cruzi | hexokinase, putative | 0.1669 | 1 | 1 |
| Brugia malayi | Hexokinase family protein | 0.1669 | 1 | 1 |
| Brugia malayi | hexokinase type II | 0.0531 | 0.3098 | 0.3098 |
| Loa Loa (eye worm) | hypothetical protein | 0.0041 | 0.013 | 0.0065 |
| Onchocerca volvulus | 0.1669 | 1 | 1 | |
| Treponema pallidum | hexokinase (hxk) | 0.1669 | 1 | 0.5 |
| Schistosoma mansoni | hexokinase | 0.1669 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0246 | 0.0182 |
| Toxoplasma gondii | hexokinase | 0.1669 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | > 20 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] | ChEMBL. | No reference |
| Potency (functional) | 1.3115 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) | 9.285 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) | 10 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 12.5893 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 19.9526 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) | 28.1838 uM | PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (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 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1707800
- Search by Saint Jude
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.