Compound Detail
CHEMBL2442082
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CCC(C)(C)NC(=O)[C@@H](c1ccn(C)c1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(C)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL2442082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSWIUPQAVIEPFY-AREMUKBSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.81
ALogP
7
HBA
2
HBD
114.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of SARS coronavirus 3CLpro | 24080461 |
| Unchecked | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of SARS-CoV-1 3CL protease expressed in Escherichia coli using HiyteF... | 34347470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24080461 | 10.1016/j.bmcl.2013.08.112 | Unchecked | 1 |
| 24080461 | 10.1016/j.bmcl.2013.08.112 | Replicase polyprotein 1a | 1 |
| 34347470 | 10.1021/acs.jmedchem.1c00598 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine