Compound Detail
CHEMBL5190876
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COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3cccnc3)cc12
Basic Information
| ChEMBL ID | CHEMBL5190876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIRIGTQPZIKIAF-IGKWTDBASA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
2.54
ALogP
8
HBA
4
HBD
168.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.25 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 4.0 | nM | 8.4 | Inhibition of SARS-CoV-2 3CL protease incubated for 30 mins by FRET assay | 34242027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34242027 | 10.1021/acs.jmedchem.1c00616 | ADMET | 2 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | Replicase polyprotein 1ab | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | SARS-CoV-2 | 1 |
| 34242027 | 10.1021/acs.jmedchem.1c00616 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine