Compound Detail
CHEMBL3142425
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[N-]=[N+]=NC(CBr)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL3142425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFDQNNLJVBCWOC-GSLILNRNSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
376.2
MW (Da)
-0.08
ALogP
7
HBA
3
HBD
153.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.58
IC50 1 meas. best 4.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Anas sp. CHEMBL612370 | EC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Homo sapiens CHEMBL372 | EC50 | 5.54 | 5.3767 | 2900.0 | 3 |
| Hepatitis B virus CHEMBL613497 | EC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Raji CHEMBL614628 | EC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 4.04 | 4.04 | 91000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Anas sp. | EC50 | = | 2600.0 | nM | 5.58 | In vitro antiviral activity against duck hepatitis B virus (DHBV) | 11708924 |
| Homo sapiens | EC50 | = | 2900.0 | nM | 5.54 | Inhibitory concentration of the drug against the cytopathic effect for MS strain... | 8394933 |
| Homo sapiens | EC50 | = | 4000.0 | nM | 5.4 | Inhibitory concentration of the drug against the cytopathic effect for ellen str... | 8394933 |
| Homo sapiens | EC50 | = | 6400.0 | nM | 5.19 | Inhibitory concentration of the drug against the cytopathic effect for E-377 str... | 8394933 |
| Hepatitis B virus | EC50 | = | 6600.0 | nM | 5.18 | Ability to reduce the viral DNA in HBV infected primary duck hepatocytes to 50% | 11585457 |
| Raji | EC50 | = | 9300.0 | nM | 5.03 | Inhibitory concentration of the drug against the antigen production against P3HR... | 8394933 |
| Homo sapiens | IC50 | = | 91000.0 | nM | 4.04 | Concentration of the drug required to reduce the proliferation of human foreskin... | 8394933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8394933 | 10.1021/jm00069a004 | Homo sapiens | 6 |
| 8394933 | 10.1021/jm00069a004 | Raji | 1 |
| 11708924 | 10.1021/jm010227k | Anas sp. | 1 |
| 11585457 | 10.1021/jm010226s | Hepatitis B virus | 1 |
Data from ChEMBL 36 via Core Engine