Detailed information for compound 29815
Basic information
Technical information
- Name: Unnamed compound
- MW: 237.339 | Formula: C17H19N
-
H donors: 0
H acceptors: 0
LogP: 3.68
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: CN1CCC(=CC1)Cc1cccc2c1cccc2
- InChi: 1S/C17H19N/c1-18-11-9-14(10-12-18)13-16-7-4-6-15-5-2-3-8-17(15)16/h2-9H,10-13H2,1H3
- InChiKey: VMPZSTLSAFCGGY-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
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 |
|---|---|---|---|---|
| Schistosoma mansoni | adenosine deaminase-related | 0.0261 | 1 | 0.5 |
| Mycobacterium leprae | Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) | 0.0261 | 1 | 0.5 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0261 | 1 | 0.5 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.0261 | 1 | 0.5 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0261 | 1 | 0.5 |
| Mycobacterium ulcerans | adenosine deaminase | 0.0261 | 1 | 0.5 |
| Plasmodium falciparum | adenosine deaminase | 0.0261 | 1 | 0.5 |
| Echinococcus multilocularis | adenosine deaminase | 0.0261 | 1 | 0.5 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.0261 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable adenosine deaminase Add (adenosine aminohydrolase) | 0.0261 | 1 | 0.5 |
| Schistosoma mansoni | adenosine deaminase | 0.0261 | 1 | 0.5 |
| Echinococcus granulosus | adenosine deaminase | 0.0261 | 1 | 0.5 |
| Onchocerca volvulus | Adenosine deaminase homolog | 0.0261 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0261 | 1 | 1 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.0261 | 1 | 0.5 |
| Plasmodium vivax | adenosine deaminase, putative | 0.0261 | 1 | 0.5 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.0261 | 1 | 0.5 |
| Leishmania major | adenine aminohydrolase | 0.0261 | 1 | 0.5 |
| Treponema pallidum | adenosine deaminase | 0.0261 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (functional) | = 8 % | Percent inhibition of MAO-catalyzed oxidation of the compound in rat brain mitochondria induced by pargyline | ChEMBL. | 2258899 |
| Inhibition (functional) | = 8 % | Percent inhibition of MAO-catalyzed oxidation of the compound in rat brain mitochondria induced by pargyline | ChEMBL. | 2258899 |
| Inhibition (functional) | = 26.37 (nM of H202) min-1 (ug of protein)-1 | Tested for pargyline-induced inhibition of MAO-catalyzed oxidation of the compound in rat brain mitochondria (Specific inhibitor = Pargyline hydrochloride at 2.5 microM) (Control = 28.60) | ChEMBL. | 2258899 |
| Km (binding) | = 0.167 mM | Oxidation by human mono-amine oxidase MAO-A | ChEMBL. | 8151621 |
| Km (binding) | = 0.167 mM | Michaelis Menten constant against MAO A. | ChEMBL. | 8487265 |
| Km (binding) | = 0.167 mM | Oxidation by human mono-amine oxidase MAO-A | ChEMBL. | 8151621 |
| Km (binding) | = 0.167 mM | Michaelis Menten constant against MAO A. | ChEMBL. | 8487265 |
| Km (binding) | = 0.847 mM | Oxidation by bovine mono-amine oxidase B MAO-B | ChEMBL. | 8151621 |
| Km (binding) | = 0.847 mM | Oxidation by bovine mono-amine oxidase B MAO-B | ChEMBL. | 8151621 |
| Km (binding) | = 0.85 mM | Michaelis Menten constant against MAO B. | ChEMBL. | 8487265 |
| Km (binding) | = 0.85 mM | Michaelis Menten constant against MAO B. | ChEMBL. | 8487265 |
| Km (functional) | = 76.53 uM | Kinetic constant (Km) of the compound determined in rat brain mitochondria | ChEMBL. | 2258899 |
| Ratio (binding) | = 5.03 | Ratio of Kinetic constants (Km vs. Vmax). | ChEMBL. | 2258899 |
| Ratio (binding) | = 105 | Ratio of turnover to Km for bovine MAO-B | ChEMBL. | 8151621 |
| Ratio (binding) | = 105 | Ratio of turnover number(TN)and Km for MAO B | ChEMBL. | 8487265 |
| Ratio (binding) | = 2590 | Ratio of turnover to Km for human MAO-A | ChEMBL. | 8151621 |
| Ratio (binding) | = 2592 | Ratio between TN and Km against MAO A | ChEMBL. | 8487265 |
| Selectivity (binding) | = 24.67 | Relative specificity for human MAO-A and bovine MAO-B | ChEMBL. | 8151621 |
| TN (binding) | = 89 M min-1 M-1 | Turnover number (TN) for bovine mono-amine oxidase B MAO-B | ChEMBL. | 8151621 |
| TN (binding) | = 89 M min-1 M-1 | Turnover number (TN) for bovine mono-amine oxidase B MAO-B | ChEMBL. | 8151621 |
| TN (binding) | = 433 M min-1 M-1 | Turnover number (TN) for human mono-amine oxidase MAO-A | ChEMBL. | 8151621 |
| TN (binding) | = 433 M min-1 M-1 | Turnover number (TN) for human mono-amine oxidase MAO-A | ChEMBL. | 8151621 |
| TN (binding) | = 89 uM min-1 | Turnover number against MAO B (micromol of substrate/min per micromol of enzyme). | ChEMBL. | 8487265 |
| TN (binding) | = 89 uM min-1 | Turnover number against MAO B (micromol of substrate/min per micromol of enzyme). | ChEMBL. | 8487265 |
| TN (binding) | = 443 uM min-1 | Turnover number against MAO A (micromol of substrate/min per micromol of enzyme). | ChEMBL. | 8487265 |
| TN (binding) | = 443 uM min-1 | Turnover number against MAO A (micromol of substrate/min per micromol of enzyme). | ChEMBL. | 8487265 |
| Vmax (binding) | = 38233000 (nM of H202) min-1 (ug of protein)-1 | Kinetic constant (Vmax) determined in rat brain mitochondria. | ChEMBL. | 2258899 |
| Vmax (binding) | = 38233000 (nM of H202) min-1 (ug of protein)-1 | Kinetic constant (Vmax) determined in rat brain mitochondria. | ChEMBL. | 2258899 |
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: CHEMBL23318
Bibliographic References
3 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.