Compound Detail
CHEMBL2103763
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O=C1c2c(O)cccc2[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(CO)cc(O)c21
Basic Information
| ChEMBL ID | CHEMBL2103763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFHJQYHRLPMKHU-OSYMLPPYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
-0.89
ALogP
9
HBA
7
HBD
167.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 4.88 | 4.84 | 13160.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 13160.0 | nM | 4.88 | Inhibition of SARS-CoV-2 papain-like protease using fluorescent substrate preinc... | 35620927 |
| Replicase polyprotein 1ab | IC50 | = | 15680.0 | nM | 4.8 | Inhibition of SARS-CoV-2 papain-like protease assessed as viral protease-mediate... | 35620927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 35620927 | 10.1021/acs.jmedchem.2c00303 | Replicase polyprotein 1ab | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 35620927 | 10.1021/acs.jmedchem.2c00303 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine