Compound Detail
CHEMBL5281998
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](NC[C@@H](c1cccnc1)N(C(=O)C(Br)(Br)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5281998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIEPMZCGQCVRDF-IDISGSTGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
672.3
MW (Da)
8.01
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.67
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.67 | 5.67 | 2150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 80.0 | nM | 7.1 | Inhibition of SARS-CoV-2 Main protease | 36169610 |
| SARS-CoV-2 | EC50 | = | 2150.0 | nM | 5.67 | Antiviral activity against SARS-CoV-2 infected in human Caco-2 cells expressing ... | 36169610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Replicase polyprotein 1ab | 2 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | SARS-CoV-2 | 1 |
| 36169610 | 10.1021/acs.jmedchem.2c01005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine