Compound Detail
CHEMBL5568382
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CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCOc2c(Cl)cccc2CN1C#N
Basic Information
| ChEMBL ID | CHEMBL5568382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJNFFDONFPGFOJ-VWLOTQADSA-N |
3
Targets
5
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
601.9
MW (Da)
5.60
ALogP
6
HBA
0
HBD
86.1
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.63
EC50 1 meas. best 5.67
IC50 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.63 | 7.12 | 23.5 | 2 |
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 7.57 | 7.57 | 26.8 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.67 | 5.67 | 2140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.917 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 23.5 | nM | 7.63 | Inhibition of SARS-CoV1 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... | 38753594 |
| Replicase polyprotein 1ab | Ki | = | 26.8 | nM | 7.57 | Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-S... | 38753594 |
| Replicase polyprotein 1ab | IC50 | = | 38.0 | nM | 7.42 | Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate... | 38753594 |
| Unchecked | Ki | = | 246.0 | nM | 6.61 | Inhibition of MERS-CoV main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate ... | 38753594 |
| SARS-CoV-2 | EC50 | = | 2140.0 | nM | 5.67 | 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 | Unchecked | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | SARS-CoV-2 | 2 |
| 38753594 | 10.1021/acs.jmedchem.4c00053 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine