Compound Detail
CHEMBL5397697
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CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/C(=O)OCc1ccccc1)CCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL5397697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPTSPHGWUSPONR-ZTFIZQGXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
3.38
ALogP
6
HBA
3
HBD
136.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of recombinant hexa-His tagged SARS-COV2 main protease expressed in E... | 37595260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37595260 | 10.1021/acs.jmedchem.3c00810 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine