Compound Detail
CHEMBL2311691
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Basic Information
| ChEMBL ID | CHEMBL2311691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMVUTRLLCXJRMI-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
2.55
ALogP
6
HBA
0
HBD
60.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.96 | 7.96 | 11.1 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | Ki | 4.96 | 4.96 | 11100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 11.1 | nM | 7.96 | Binding affinity to SARS CoV N-terminal his-tagged Main protease using Dabcyl-KT... | 34798775 |
| Replicase polyprotein 1a | IC50 | = | 11100.0 | nM | 4.96 | Inhibition of SARS-CoV 3CLpro expressed in Escherichia coli BL21 (DE3) by FRET a... | 23231439 |
| Replicase polyprotein 1a | Ki | = | 11100.0 | nM | 4.96 | Inhibition of SARS coronavirus 3CLpro using Dabcyl-KTSAVLQSGFRKME-Edans as subst... | 24080461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23231439 | 10.1021/jm301580n | Replicase polyprotein 1a | 1 |
| 24080461 | 10.1016/j.bmcl.2013.08.112 | Replicase polyprotein 1a | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine