Compound Detail
CHEMBL5559068
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CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)CNC(=O)c2cccs2)CCCOc2c(Cl)cccc2CN1C#N
Basic Information
| ChEMBL ID | CHEMBL5559068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBQXXYZTUWXAPY-QHCPKHFHSA-N |
4
Targets
6
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
566.1
MW (Da)
3.71
ALogP
7
HBA
1
HBD
106.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.64
EC50 1 meas. best 5.59
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.52 | 8.505 | 3.0 | 2 |
| Cathepsin S CHEMBL2954 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.59 | 5.59 | 2550.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | Ki | = | 2.29 | nM | 8.64 | Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... | 38753594 |
| Replicase polyprotein 1ab | IC50 | = | 3.0 | nM | 8.52 | Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate... | 38753594 |
| Unchecked | Ki | = | 3.0 | nM | 8.52 | Inhibition of SARS-CoV1 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... | 38753594 |
| Unchecked | Ki | = | 3.22 | nM | 8.49 | Inhibition of MERS-CoV main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate ... | 38753594 |
| Cathepsin S | Ki | = | 470.0 | nM | 6.33 | Inhibition of recombinant human cathepsin S using Z-Phe-Arg-AMC as substrate inc... | 38753594 |
| SARS-CoV-2 | EC50 | = | 2550.0 | nM | 5.59 | Antiviral activity against SARS-CoV-2 JPN/TY/WK-521 infected in VeroE6/TMPRSS2 c... | 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 | ADMET | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | SARS-CoV-2 | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | Unchecked | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine