Compound Detail
CHEMBL5291407
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CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1
Basic Information
| ChEMBL ID | CHEMBL5291407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBERMORUHHQBRF-RDJZCZTQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
-0.79
ALogP
6
HBA
5
HBD
153.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas.
Kd 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Kd | 4.0 | 4.0 | 98860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Kd | = | 98860.0 | nM | 4.0 | Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfect... | 36332548 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36332548 | 10.1016/j.ejmech.2022.114857 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine