Compound Detail
CHEMBL2018556
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Basic Information
| ChEMBL ID | CHEMBL2018556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQDXOQJALDYLMO-GGWOSOGESA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
2.55
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.12 | 5.12 | 7550.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2454.6 | ng.hr.mL-1 | Cricetinae |
| AUC | 34.5 | ng.hr.mL-1 | Cricetinae |
| CL | 121.6 | uL/min | Cricetinae |
| CL | 339.9 | uL/min | Cricetinae |
| Cmax | 285.88 | nM | Cricetinae |
| F | 0.47 | % | Cricetinae |
| MRT | 0.4 | hr | Cricetinae |
| MRT | 0.43 | hr | Cricetinae |
| T1/2 | 0.63 | hr | Cricetinae |
| Tmax | 0.15 | hr | Cricetinae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 330.0 | nM | 6.48 | Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as s... | 22475561 |
| Amine oxidase [flavin-containing] A | IC50 | = | 7550.0 | nM | 5.12 | Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as s... | 22475561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21346005 | 10.1124/dmd.110.037614 | Hamster | 22 |
| 21346005 | 10.1124/dmd.110.037614 | ADMET | 13 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Amine oxidase [flavin-containing] A | 1 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Amine oxidase [flavin-containing] B | 1 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine