Compound Detail
CHEMBL5583748
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O=C([C@@H]1CCN1S(=O)(=O)c1ccc(N2CC[C@@H](O)C2)c(-c2cc3ccccc3[nH]2)c1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL5583748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QADLLBKVBHETNF-CLOONOSVSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
2.03
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Human coronavirus 229E CHEMBL613837 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| Human respirovirus 3 CHEMBL613126 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 904.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1998.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 4.0 | nM | 8.4 | Antiviral activity against SARS-CoV-2 infected in human A549 cells assessed as r... | 39136957 |
| Unchecked | EC50 | = | 5.0 | nM | 8.3 | Inhibition of STT3A/STT3B mediated N-linked glycosylation in human H1-HeLa cells... | 39136957 |
| Human coronavirus 229E | EC50 | = | 7.0 | nM | 8.15 | Antiviral activity against Human coronavirus 229E infected in human MRC5 cells a... | 39136957 |
| Human respirovirus 3 | EC50 | = | 57.0 | nM | 7.24 | Antiviral activity against Human parainfluenza virus 3 JS infected in human A549... | 39136957 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39136957 | 10.1021/acs.jmedchem.4c01402 | ADMET | 3 |
| 39136957 | 10.1021/acs.jmedchem.4c01402 | A549 | 2 |
| 39136957 | 10.1021/acs.jmedchem.4c01402 | Unchecked | 1 |
| 39136957 | 10.1021/acs.jmedchem.4c01402 | Influenza A virus | 1 |
| 39136957 | 10.1021/acs.jmedchem.4c01402 | Human respirovirus 3 | 1 |
| 39136957 | 10.1021/acs.jmedchem.4c01402 | Human coronavirus 229E | 1 |
| 39136957 | 10.1021/acs.jmedchem.4c01402 | SARS-CoV-2 | 1 |
| 39136957 | 10.1021/acs.jmedchem.4c01402 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine