Compound Detail
CHEMBL512332
METHYLAPLYSINOPSIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL512332 |
| Name | METHYLAPLYSINOPSIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXBMTEAMDOVNLO-TVSYJCFYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
268.3
MW (Da)
1.90
ALogP
2
HBA
1
HBD
51.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.82
IC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 5.82 | 5.82 | 1511.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.76 | 5.76 | 1716.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 5.34 | 5.34 | 4554.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.04 | 5.04 | 9017.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 98.0 | nM | 7.01 | Inhibition of human recombinant MAO-A using kynuramine as substrate preincubated... | 22781190 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 1511.0 | nM | 5.82 | Displacement of [3H]GR65630 from human recombinant 5HT3 receptor expressed in HE... | 24084296 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 1716.0 | nM | 5.76 | Displacement of [3H]LSD from human recombinant 5HT6 receptor stably expressed in... | 24084296 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 4554.0 | nM | 5.34 | Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... | 24084296 |
| Amine oxidase [flavin-containing] B | IC50 | = | 9017.0 | nM | 5.04 | Inhibition of human recombinant MAO-B using kynuramine as substrate preincubated... | 22781190 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 10000.0 | nM | 5.0 | Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... | 24084296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7964781 | 10.1021/np50109a023 | KB | 1 |
| 7964781 | 10.1021/np50109a023 | L1210 | 1 |
| 11975483 | 10.1021/np010471e | Plasmodium falciparum | 1 |
| 11975483 | 10.1021/np010471e | 5-hydroxytryptamine receptor 2A | 1 |
| 11975483 | 10.1021/np010471e | 5-hydroxytryptamine receptor 2C | 1 |
| 11975483 | 10.1021/np010471e | Unchecked | 1 |
| 11975483 | 10.1021/np010471e | Vero | 1 |
| 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 2A | 1 |
| 24084296 | 10.1016/j.bmc.2013.09.011 | 5-hydroxytryptamine receptor 1E | 1 |
| 24084296 | 10.1016/j.bmc.2013.09.011 | 5-hydroxytryptamine receptor 2C | 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 6 | 1 |
| 24084296 | 10.1016/j.bmc.2013.09.011 | 5-hydroxytryptamine receptor 3A | 1 |
Data from ChEMBL 36 via Core Engine