Compound Detail
CHEMBL5184473
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O=C(/C=C/c1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C(=O)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5184473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTGORSKTHIBLJT-OFUOTVDYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
3.05
ALogP
5
HBA
4
HBD
133.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 180.0 | nM | 6.75 | Inhibition of SARS-CoV2 main protease | 36503248 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36503248 | 10.1021/acs.jmedchem.2c00954 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine