Compound Detail
CHEMBL2435618
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COc1ccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)c(C)c2c1
Basic Information
| ChEMBL ID | CHEMBL2435618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRLHQAUJDHJLNU-NWVWQQAFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
4.13
ALogP
7
HBA
4
HBD
142.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | Ki | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | Ki | = | 6700.0 | nM | 5.17 | Inhibition of SARS coronavirus 3CL-protease by fluorescence assay | 23994330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23994330 | 10.1016/j.ejmech.2013.07.037 | Replicase polyprotein 1a | 1 |
Data from ChEMBL 36 via Core Engine