Compound Detail
CHEMBL5184946
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O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5184946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPKJGHVHQWJOOT-QKNQBKEWSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
2.45
ALogP
4
HBA
4
HBD
120.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.28 | 7.28 | 53.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 53.0 | nM | 7.28 | Inhibition of SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 52.97 | nM | 7.28 | Inhibition of SARS-CoV-2 MPro | 33191083 |
| Replicase polyprotein 1ab | IC50 | = | 53.0 | nM | 7.28 | Inhibition of recombinant SARS-CoV-2 MPro incubated for 10 mins in presence of f... | 33191083 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33191083 | 10.1016/j.bmc.2020.115860 | Replicase polyprotein 1ab | 3 |
Data from ChEMBL 36 via Core Engine