Compound Detail
CHEMBL5401528
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Cc1nc(N2CC[N+]3(CC2)CC[N+]2(CCNCC2)CC3)c(N)c(N2CC[N+]3(CC2)CC[N+]2(CCNCC2)CC3)n1.Cl.Cl.[Cl-].[Cl-].[Cl-].[Cl-]
Basic Information
| ChEMBL ID | CHEMBL5401528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IICOBIDKUVJJFS-UHFFFAOYSA-J |
| Parent Compound | CHEMBL5498780 |
| Active Moiety | CHEMBL5498780 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.8
MW (Da)
-1.49
ALogP
7
HBA
3
HBD
82.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 6.16 | 5.945 | 700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against Hepatitis B virus infected in human HepDES19 cells as... | 37611244 |
| Hepatitis B virus | EC50 | = | 1860.0 | nM | 5.73 | Antiviral activity against Hepatitis B virus ayw1 infected in human HepG2 2.2.15... | 37611244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37611244 | 10.1021/acs.jmedchem.3c00974 | Hepatitis B virus | 3 |
| 37611244 | 10.1021/acs.jmedchem.3c00974 | ADMET | 3 |
| 37611244 | 10.1021/acs.jmedchem.3c00974 | Unchecked | 1 |
| 37611244 | 10.1021/acs.jmedchem.3c00974 | HepG2 2.2.15 | 1 |
Data from ChEMBL 36 via Core Engine