Compound Detail
CHEMBL542118
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 | CHEMBL542118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPEFMSTTZXJOTM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL313833 |
| Active Moiety | CHEMBL313833 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
133.2
MW (Da)
1.50
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.48 | 6.1 | 33.0 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.06 | 5.06 | 8640.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 33.0 | nM | 7.48 | Compound was evaluated for inhibition of Microbial tyramine oxidase; irreversibl... | 15027872 |
| Replicase polyprotein 1ab | IC50 | = | 8640.0 | nM | 5.06 | Inhibition of N-terminal His-tagged SARS-CoV-2 3CLpro by microplate reader assay | 37244162 |
| Amine oxidase [flavin-containing] B | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory concentration for human liver monoamine oxidase B | 15537343 |
| Unchecked | IC50 | = | 33000.0 | nM | 4.48 | Inhibitory concentration against tyramine oxidase of Arthrobacter spp.; Irrevers... | 15537343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027872 | 10.1021/jm030398k | Amine oxidase [flavin-containing] B | 1 |
| 15537343 | 10.1021/jm049957t | No relevant target | 1 |
| 15537343 | 10.1021/jm049957t | Unchecked | 1 |
| 15537343 | 10.1021/jm049957t | Amine oxidase [flavin-containing] B | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine