Detailed information for compound 1234360
Basic information
Technical information
- TDR Targets ID: 1234360
- Name: methyl 2-[(3-fluorophenyl)carbamoyl]-2,7-diaz aspiro[3.5]nonane-7-carboxylate
- MW: 321.347 | Formula: C16H20FN3O3
-
H donors: 1
H acceptors: 2
LogP: 1.49
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: COC(=O)N1CCC2(CC1)CN(C2)C(=O)Nc1cccc(c1)F
- InChi: 1S/C16H20FN3O3/c1-23-15(22)19-7-5-16(6-8-19)10-20(11-16)14(21)18-13-4-2-3-12(17)9-13/h2-4,9H,5-8,10-11H2,1H3,(H,18,21)
- InChiKey: VKUCMKXPRONVSZ-UHFFFAOYSA-N
Network
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Synonyms
- 2-[[(3-fluorophenyl)amino]-oxomethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid methyl ester
- 2-[(3-fluorophenyl)carbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid methyl ester
- NCGC00010698
- PCOP-232174
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | RNA binding protein | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.2854 | 0.2854 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0064 | 1 | 1 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0051 | 0.6705 | 0.6705 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 1 | 1 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0 | 0.5 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 1 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0035 | 0.2854 | 0.2854 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 1 | 1 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0064 | 1 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0064 | 1 | 1 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0 | 0.5 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0051 | 0.6705 | 0.6705 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 1 | 1 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0064 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0051 | 0.6705 | 0.6705 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0064 | 1 | 1 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0 | 0.5 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0 | 0.5 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.6705 | 0.6705 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0064 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0035 | 0.2854 | 0.2854 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0 | 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-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-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) | 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 | |
| Potency (functional) | 0.0891 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 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: CHEMBL1317125
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.