Compound Detail
CHEMBL316306
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COc1ccccc1/C(Br)=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL316306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQIUTYABZMBBME-FMQUCBEESA-N |
2
Targets
6
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
488.3
MW (Da)
4.11
ALogP
5
HBA
1
HBD
101.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.89
IC50 1 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Hepatitis B virus CHEMBL613497 | EC50 | 6.89 | 6.2825 | 130.0 | 4 |
| Hepatitis B virus CHEMBL613497 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.04833 | hr | Homo sapiens |
| T1/2 | 9.333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | EC50 | = | 130.0 | nM | 6.89 | Inhibition of hepatitis B virus replication in the HepAD38 cell line. | 11128652 |
| Hepatitis B virus | EC50 | = | 130.0 | nM | 6.89 | Inhibition of HBV DNA replication in HepAD38 cells | - |
| Hepatitis B virus | EC50 | = | 130.0 | nM | 6.89 | Antiviral activity against HBV infected in human HepAD38 cells | 32421339 |
| Hepatitis B virus | EC50 | = | 780.0 | nM | 6.11 | Antiviral activity against Hepatitis B virus infected in human HepaRG cells asse... | 33062174 |
| Hepatitis B virus | IC50 | = | 2400.0 | nM | 5.62 | Antiviral activity against Hepatitis B virus | 19112024 |
| Hepatitis B virus | EC50 | = | 5700.0 | nM | 5.24 | Antiviral activity against Hepatitis B virus infected in human HepaRG cells asse... | 33062174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32421339 | 10.1021/acs.jmedchem.0c00292 | Hepatitis B virus | 11 |
| 11128652 | 10.1016/s0960-894x(00)00544-8 | ADMET | 3 |
| - | 10.1039/C4MD00521J | Hepatitis B virus | 2 |
| 33062174 | 10.1021/acsmedchemlett.9b00630 | Hepatitis B virus | 2 |
| 33062174 | 10.1021/acsmedchemlett.9b00630 | ADMET | 2 |
| 11128652 | 10.1016/s0960-894x(00)00544-8 | Human immunodeficiency virus 1 | 1 |
| 11128652 | 10.1016/s0960-894x(00)00544-8 | Human alphaherpesvirus 1 | 1 |
| 11128652 | 10.1016/s0960-894x(00)00544-8 | Newcastle disease virus | 1 |
| 11128652 | 10.1016/s0960-894x(00)00544-8 | Vesicular stomatitis virus | 1 |
| 11128652 | 10.1016/s0960-894x(00)00544-8 | Marmota monax | 1 |
| 11128652 | 10.1016/s0960-894x(00)00544-8 | Anas sp. | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Hepatitis B virus | 1 |
| - | 10.1039/C4MD00521J | ADMET | 1 |
| 33062174 | 10.1021/acsmedchemlett.9b00630 | Unchecked | 1 |
| 33062174 | 10.1021/acsmedchemlett.9b00630 | HepaRG | 1 |
Data from ChEMBL 36 via Core Engine