Compound Detail
CHEMBL3416650
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Basic Information
| ChEMBL ID | CHEMBL3416650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNLRZAXYLVIPKL-SXGWCWSVSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
3.32
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.82
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.05 | 6.05 | 895.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1317 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 895.0 | nM | 6.05 | Inhibition of human MAO-B using benzylamine as substrate incubated for 30 mins b... | 32920430 |
| SARS-CoV-2 | EC50 | = | 1500.0 | nM | 5.82 | Antiviral activity against SARS-CoV-2 B.1 lineage isolate infected in human Calu... | 37257024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37257024 | 10.1021/acs.jnatprod.3c00249 | SARS-CoV-2 | 3 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Liver microsome | 2 |
| 37257024 | 10.1021/acs.jnatprod.3c00249 | Calu-3 | 2 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Acetylcholinesterase | 1 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | Cholinesterase | 1 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | No relevant target | 1 |
| 25768702 | 10.1016/j.ejmech.2015.02.055 | NON-PROTEIN TARGET | 1 |
| 32920430 | 10.1016/j.ejmech.2020.112650 | Amine oxidase [flavin-containing] B | 1 |
| 37257024 | 10.1021/acs.jnatprod.3c00249 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine