Compound Detail
CHEMBL5276490
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CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3ccc(Cl)cc3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5276490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJTKRTAWEQKHLE-PILWDZAYSA-N |
2
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.9
MW (Da)
1.41
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.28
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 8.05 | 7.885 | 9.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.28 | 6.28 | 530.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 4.8 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant SARS-CoV-2 3CLp using fluorogenic substrate by micropl... | 38048696 |
| Replicase polyprotein 1ab | IC50 | = | 19.0 | nM | 7.72 | Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay | 34798775 |
| SARS-CoV-2 | EC50 | = | 530.0 | nM | 6.28 | Antiviral activity against SARS CoV-2 strain 107 infected in African green monke... | 34798775 |
| SARS-CoV-2 | EC50 | = | 530.0 | nM | 6.28 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 38048696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | SARS-CoV-2 | 1 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | SARS-CoV-2 | 1 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | Replicase polyprotein 1ab | 1 |
| 38048696 | 10.1016/j.ejmech.2023.115979 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine