Compound Detail
CHEMBL4130313
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CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CCC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccco1)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4130313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHGBAICQFGWZLG-SIOAWTSHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
645.8
MW (Da)
2.23
ALogP
8
HBA
5
HBD
184.9
PSA (Ų)
0.12
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6700.0 | nM | 5.17 | Inhibition of SARS coronavirus Mpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH as substr... | 28624700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28624700 | 10.1016/j.ejmech.2017.05.045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine