Compound Detail
CHEMBL2058428
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2058428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYHAVOQJOITAEQ-QYRFSWOLSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
347.2
MW (Da)
2.66
ALogP
2
HBA
1
HBD
51.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.91
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.91 | 5.91 | 1239.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.61 | 5.61 | 2468.0 | 1 |
| 5-hydroxytryptamine receptor 5A CHEMBL3426 | Ki | 5.33 | 5.33 | 4681.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... | 22781190 |
| Amine oxidase [flavin-containing] B | IC50 | = | 207.0 | nM | 6.68 | Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated... | 22781190 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 1239.0 | nM | 5.91 | Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... | 24084296 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 2468.0 | nM | 5.61 | Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... | 24084296 |
| 5-hydroxytryptamine receptor 5A | Ki | = | 4681.0 | nM | 5.33 | Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-I... | 24084296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22781190 | 10.1016/j.bmcl.2012.06.058 | Unchecked | 1 |
| 22781190 | 10.1016/j.bmcl.2012.06.058 | Amine oxidase [flavin-containing] B | 1 |
| 22781190 | 10.1016/j.bmcl.2012.06.058 | Amine oxidase [flavin-containing] A | 1 |
| 24084296 | 10.1016/j.bmc.2013.09.011 | 5-hydroxytryptamine receptor 1A | 1 |
| 24084296 | 10.1016/j.bmc.2013.09.011 | 5-hydroxytryptamine receptor 5A | 1 |
| 24084296 | 10.1016/j.bmc.2013.09.011 | 5-hydroxytryptamine receptor 2B | 1 |
| 24084296 | 10.1016/j.bmc.2013.09.011 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine