Compound Detail
CHEMBL5429672
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CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5429672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYWDUZMPZHOKKQ-UCNVUYJDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
2.87
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 6.38 | 6.38 | 416.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 416.0 | nM | 6.38 | Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate ass... | 36549112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36549112 | 10.1016/j.ejmech.2022.115021 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine