Compound Detail
CHEMBL5279125
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O=C[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1Cc2ccccc2CN1
Basic Information
| ChEMBL ID | CHEMBL5279125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URAZNJORDPZLHD-UFYCRDLUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
-0.20
ALogP
6
HBA
5
HBD
144.7
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.42
Kd 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Kd | 4.72 | 4.72 | 18920.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 4.42 | 4.42 | 37840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Kd | = | 18920.0 | nM | 4.72 | Binding affinity to C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfect... | 36332548 |
| Replicase polyprotein 1ab | IC50 | = | 37840.0 | nM | 4.42 | Inhibition of C-terminal His6-tagged recombinant SARS-CoV-2 MPro transfected in ... | 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