Compound Detail
CHEMBL2391913
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Basic Information
| ChEMBL ID | CHEMBL2391913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUQJUCVPPUJQBJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
191.2
MW (Da)
2.25
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 4.64 | 4.64 | 22720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 630.0 | nM | 6.2 | Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... | 34798775 |
| Caspase-3 | IC50 | = | 22720.0 | nM | 4.64 | Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assess... | 23632366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23632366 | 10.1016/j.bmc.2013.03.075 | Caspase-3 | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine