Compound Detail
CHEMBL5404122
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=Cc1c(N2CC[N+]3(CC2)CC[N+]2(CCNCC2)CC3)nc(-c2ccccc2)nc1N1CC[N+]2(CC1)CC[N+]1(CCNCC1)CC2.[Cl-].[Cl-].[Cl-].[Cl-]
Basic Information
| ChEMBL ID | CHEMBL5404122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTEGJCSFOYSIJM-UHFFFAOYSA-J |
| Parent Compound | CHEMBL5498869 |
| Active Moiety | CHEMBL5498869 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
632.9
MW (Da)
0.10
ALogP
7
HBA
2
HBD
73.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis B virus CHEMBL613497 | EC50 | 5.68 | 5.675 | 2100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis B virus | EC50 | = | 2100.0 | nM | 5.68 | Antiviral activity against Hepatitis B virus infected in human HepDES19 cells as... | 37611244 |
| Hepatitis B virus | EC50 | = | 2130.0 | nM | 5.67 | 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