Compound Detail
CHEMBL5404334
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CNC(=O)c1cc(Br)cc([N+](=O)[O-])c1N[C@@H]1CCCC[C@@H]1NC(=O)c1cncc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL5404334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPLNOSFMIIASSJ-UXHICEINSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.4
MW (Da)
4.42
ALogP
6
HBA
3
HBD
126.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.92
IC50 4 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV-2 CHEMBL4303835 | EC50 | 7.92 | 7.82 | 12.0 | 3 |
| Replicase polyprotein 1ab CHEMBL4523582 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 7.14 | 6.8 | 72.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV-2 | EC50 | = | 12.0 | nM | 7.92 | Antiviral activity against SARS-CoV-2 | 37972434 |
| SARS-CoV-2 | EC50 | = | 12.0 | nM | 7.92 | Antiviral activity against SARS-CoV-2 2019-nCoV/USA_WA1/2020 infected in human A... | 37944867 |
| SARS-CoV-2 | EC50 | = | 24.0 | nM | 7.62 | Antiviral activity against SARS-CoV-2 Omicron assessed as reduction of viral gro... | 37229831 |
| Replicase polyprotein 1ab | EC50 | = | 36.0 | nM | 7.44 | Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) ... | 37229831 |
| Replicase polyprotein 1ab | IC50 | = | 72.0 | nM | 7.14 | Inhibition of SARS-CoV-2 MPro | 37972434 |
| Replicase polyprotein 1ab | IC50 | = | 72.0 | nM | 7.14 | Inhibition of SARS CoV-2 main protease extracted from Escherichia coli BL21 (DE3... | 37944867 |
| Replicase polyprotein 1ab | IC50 | = | 120.0 | nM | 6.92 | Inhibition of SARS-CoV-2 MPro using Dabcyl-KTSAVLQSGFRKME-Edans as substrate pre... | 37229831 |
| Replicase polyprotein 1ab | IC50 | = | 990.0 | nM | 6.0 | Inhibition of SARS-CoV-2 PLpro | 37229831 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37229831 | 10.1016/j.ejmech.2023.115503 | Replicase polyprotein 1ab | 3 |
| 37972434 | 10.1016/j.bmc.2023.117531 | Replicase polyprotein 1ab | 1 |
| 37972434 | 10.1016/j.bmc.2023.117531 | SARS-CoV-2 | 1 |
| 37229831 | 10.1016/j.ejmech.2023.115503 | SARS-CoV-2 | 1 |
| 37944867 | 10.1016/j.bmcl.2023.129547 | Replicase polyprotein 1ab | 1 |
| 37944867 | 10.1016/j.bmcl.2023.129547 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine