Compound Detail
CHEMBL5576036
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CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCl)C(=O)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5576036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCFMTMNGFMVGGP-GOTSBHOMSA-N |
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
483.0
MW (Da)
3.28
ALogP
3
HBA
4
HBD
103.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.6
IC50 2 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 7.99 | 7.99 | 10.3 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.6 | 6.374 | 250.0 | 5 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.08 | 5.08 | 8320.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4067 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 10.3 | nM | 7.99 | Inhibition of Cathepsin L (unknown origin) using Z-Leu-Arg-AMC fluorometric dipe... | 38232463 |
| SARS-CoV-2 | EC50 | = | 250.0 | nM | 6.6 | Antiviral activity against SARS-CoV-2 Wuhan/WIV04/2020 infected in African green... | 38232463 |
| SARS-CoV-2 | EC50 | = | 260.0 | nM | 6.58 | Antiviral activity against SARS-CoV-2 RG-2674 (Beta) infected in African green m... | 38232463 |
| SARS-CoV-2 | EC50 | = | 400.0 | nM | 6.4 | Antiviral activity against SARS-CoV-2 Omicron B1.1.529 infected in African green... | 38232463 |
| SARS-CoV-2 | EC50 | = | 410.0 | nM | 6.39 | Antiviral activity against SARS-CoV-2 NVDBB-2220 (Alpha) infected in African gre... | 38232463 |
| SARS-CoV-2 | EC50 | = | 1250.0 | nM | 5.9 | Antiviral activity against SARS-CoV-2 860-J1 (Delta) infected in African green m... | 38232463 |
| Replicase polyprotein 1ab | IC50 | = | 8320.26 | nM | 5.08 | Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-E... | 38232463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38232463 | 10.1016/j.ejmech.2024.116128 | SARS-CoV-2 | 5 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | ADMET | 3 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Vero | 2 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Replicase polyprotein 1ab | 1 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Procathepsin L | 1 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Human coronavirus 229E | 1 |
| 38232463 | 10.1016/j.ejmech.2024.116128 | Human coronavirus OC43 | 1 |
Data from ChEMBL 36 via Core Engine