Compound Detail
CHEMBL5278950
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O=C(NCCc1cccc(F)c1)[C@@H](c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(S(F)(F)(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL5278950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJJPCRHOHYRIJX-UXHICEINSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
570.9
MW (Da)
6.24
ALogP
4
HBA
1
HBD
75.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.25
Ki 1 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 5.87 | 5.87 | 1340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 56.0 | nM | 7.25 | Inhibition of SARS-CoV-2 Main protease | 36169610 |
| Replicase polyprotein 1ab | Ki | = | 1340.0 | nM | 5.87 | Binding affinity to SARS-CoV-2 cysteine protease-Mpro assessed as inhibition con... | 38711345 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38711345 | 10.1021/acs.jmedchem.3c01825 | Replicase polyprotein 1ab | 3 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 2 |
Data from ChEMBL 36 via Core Engine