Compound Detail
CHEMBL2402691
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CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)Cn1[nH]c(=O)c2c([N+](=O)[O-])cccc2c1=O)[C@H](C)OCc1ccccc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2402691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPOUHYIBNRERGL-AVJQSYAASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
822.9
MW (Da)
1.30
ALogP
12
HBA
5
HBD
261.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 600.0 | nM | 6.22 | Inhibition of SARS coronavirus Chymotrypsin-like protease | 23747811 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23747811 | 10.1016/j.ejmech.2013.05.005 | Replicase polyprotein 1a | 1 |
Data from ChEMBL 36 via Core Engine