Compound Detail
CHEMBL45016
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Basic Information
| ChEMBL ID | CHEMBL45016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKCDKWJRHGJSRF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
195.2
MW (Da)
1.06
ALogP
4
HBA
1
HBD
42.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 410.0 | nM | 6.39 | Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 pepti... | 34798775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3934384 | 10.1021/jm00150a006 | Mycobacterium tuberculosis | 4 |
| 4067991 | 10.1021/jm00149a021 | Rattus norvegicus | 2 |
| 4067991 | 10.1021/jm00149a021 | Cavia porcellus | 2 |
| 3934384 | 10.1021/jm00150a006 | Mycobacterium kansasii | 1 |
| 3934384 | 10.1021/jm00150a006 | Mycobacterium intracellulare | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine