Compound Detail
CHEMBL5088846
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COC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL5088846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXFALORVHGHNIZ-KBCNZALWSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
0.77
ALogP
6
HBA
3
HBD
140.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
EC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | Ki | 9.0 | 8.975 | 1.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.93 | 6.93 | 118.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.1 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1.0 | nM | 9.0 | Inhibition of full length SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQ-SGFRKME-E... | 35291756 |
| Replicase polyprotein 1ab | Ki | = | 1.0 | nM | 9.0 | SARS-CoV-2 Coronavirus 3C Protease FRET Assay: The proteolytic activity of the m... | - |
| Replicase polyprotein 1ab | Ki | = | 1.12 | nM | 8.95 | Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay | 38687966 |
| Unchecked | EC50 | = | 80.0 | nM | 7.1 | Antiviral activity against SARS Cov-2 infected in Vero E6 cells expressing hACE2... | 35291756 |
| SARS-CoV-2 | EC50 | = | 118.0 | nM | 6.93 | Antiviral activity against SARS CoV-2 USA_WA1/2020 infected in ACE2 enriched Afr... | 38687966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35291756 | 10.1021/acsmedchemlett.2c00030 | Unchecked | 2 |
| 38687966 | 10.1021/acs.jmedchem.3c02469 | ADMET | 2 |
| 38687966 | 10.1021/acs.jmedchem.3c02469 | Replicase polyprotein 1ab | 1 |
| 38687966 | 10.1021/acs.jmedchem.3c02469 | SARS-CoV-2 | 1 |
| 38687966 | 10.1021/acs.jmedchem.3c02469 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine