Compound Detail
CHEMBL5564222
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CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)CNC(=O)c2cccs2)CC2(CC2)COc2c(Cl)cccc2CN1C#N
Basic Information
| ChEMBL ID | CHEMBL5564222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRGFYQWIBWQNRP-DEOSSOPVSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
592.1
MW (Da)
4.10
ALogP
7
HBA
1
HBD
106.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.68
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.68 | 7.68 | 21.1 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.7 | 6.68 | 202.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 21.1 | nM | 7.68 | Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... | 38753594 |
| Replicase polyprotein 1ab | IC50 | = | 30.0 | nM | 7.52 | Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate... | 38753594 |
| Unchecked | Ki | = | 202.0 | nM | 6.7 | Inhibition of SARS-CoV1 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... | 38753594 |
| Unchecked | Ki | = | 219.0 | nM | 6.66 | Inhibition of MERS-CoV main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate ... | 38753594 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Replicase polyprotein 1ab | 4 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Procathepsin L | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Cathepsin B | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Cathepsin S | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Unchecked | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | ADMET | 1 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine