Compound Detail
CHEMBL5207860
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O=C(/C=C/c1ccccc1)N[C@H](CC1CCCCC1)C(=O)N[C@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5207860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTGORSKTHIBLJT-HHXXRNITSA-N |
1
Targets
4
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
IC50 4 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.75 | 6.4675 | 179.9 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 180.0 | nM | 6.75 | Inhibition of SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 179.89 | nM | 6.75 | Inhibition of SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 2390.0 | nM | 5.62 | Inhibition of recombinant SARS-CoV-2 MPro | 33191083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33191083 | 10.1016/j.bmc.2020.115860 | Replicase polyprotein 1ab | 4 |
Data from ChEMBL 36 via Core Engine