Compound Detail
CHEMBL5427542
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Cn1c([N+](=O)[O-])cnc1COc1cc(Cl)cc(-n2cc(-c3ccc[nH]c3=O)c(=O)n(-c3cccnc3)c2=O)c1
Basic Information
| ChEMBL ID | CHEMBL5427542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORNUELPFJFKHHE-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.9
MW (Da)
2.61
ALogP
11
HBA
1
HBD
159.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.71
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.71 | 4.71 | 19300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 12.0 | nM | 7.92 | Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli using [NH2-... | 37849558 |
| SARS-CoV-2 | EC50 | = | 19300.0 | nM | 4.71 | Antiviral activity against SARS-CoV-2 expressing NLuc infected in VeroE6/TMPRSS2... | 37849558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37849558 | 10.1021/acsmedchemlett.3c00335 | Replicase polyprotein 1ab | 1 |
| 37849558 | 10.1021/acsmedchemlett.3c00335 | SARS-CoV-2 | 1 |
| 37849558 | 10.1021/acsmedchemlett.3c00335 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine