Compound Detail
CHEMBL4303784
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C=CC(C)CC1NC(=O)C(CC(C)C)N(C)C(=O)C(C)N(C)C(=O)C(C(C)CC)NC(=O)C(C(O)C(C)C)NC(=O)C2CCCCN2C(=O)C(C)N(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL4303784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWMRBCXTWRBFJC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
776.0
MW (Da)
1.68
ALogP
8
HBA
4
HBD
188.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | IC50 | 8.18 | 8.18 | 6.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 128.8 | - | Chlorocebus sabaeus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | IC50 | = | 6.653 | nM | 8.18 | IC50 for antiviral activity against SARS-CoV-2 in the Vero E6 cell line at 48 h ... | 32353859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32353859 | 10.1038/s41586-020-2286-9 | SARS-CoV-2 | 3 |
| 32353859 | 10.1038/s41586-020-2286-9 | Vero C1008 | 2 |
| 32353859 | 10.1038/s41586-020-2286-9 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine